<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224849</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.93978"
                        y3="-2.86871"
                        z3="-0.95855"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.69316"
                        y3="-2.2847"
                        z3="1.06208"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.0206"
                        y3="-0.78912"
                        z3="-0.77862"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.35751"
                        y3="0.43422"
                        z3="1.51227"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.36719"
                        y3="-1.74653"
                        z3="0.41367"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.17842"
                        y3="-1.00613"
                        z3="1.76293"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.42069"
                        y3="-0.36697"
                        z3="-0.5537"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.86757"
                        y3="0.46015"
                        z3="-0.61608"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.62573"
                        y3="0.29486"
                        z3="0.68726"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.66067"
                        y3="1.1255"
                        z3="0.62167"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.77518"
                        y3="-2.27695"
                        z3="0.27852"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.47972"
                        y3="-0.57643"
                        z3="-1.42459"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.77308"
                        y3="0.95847"
                        z3="-1.54166"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.89017"
                        y3="0.73954"
                        z3="1.04494"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.36289"
                        y3="2.28364"
                        z3="0.92312"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.75956"
                        y3="-0.1222"
                        z3="-1.05834"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.48122"
                        y3="2.13353"
                        z3="-1.23318"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.96161"
                        y3="0.5259"
                        z3="0.15899"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.27889"
                        y3="2.78639"
                        z3="-0.01804"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.18319"
                        y3="-1.29967"
                        z3="-1.75003"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.52325"
                        y3="0.9669"
                        z3="2.46867"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.32889"
                        y3="-2.62315"
                        z3="0.36519"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.13654"
                        y3="-0.95263"
                        z3="2.32002"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.52566"
                        y3="-1.56146"
                        z3="2.40613"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.3312"
                        y3="-1.07913"
                        z3="-2.37745"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.93758"
                        y3="0.45498"
                        z3="-2.49153"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.05848"
                        y3="1.24899"
                        z3="1.99055"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.21369"
                        y3="2.79986"
                        z3="1.86817"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.59625"
                        y3="-0.27951"
                        z3="-1.7368"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.19332"
                        y3="2.5327"
                        z3="-1.95328"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.95658"
                        y3="0.87441"
                        z3="0.4311"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.83376"
                        y3="3.69503"
                        z3="0.20996"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.85479"
                        y3="-3.23435"
                        z3="-1.08696"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C17H14O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</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/C17H14O2/c18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14/h1-8,14-16,18H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,9,10,7,8,4,5,3,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,19.1/rA:33OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s2s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s3;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s1;/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-28942.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=000224849.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">000224849</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 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="33">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 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="33">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="33">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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 33 11 5 7 8 20 6 9 10 21 6 11 22 23 24 9 12 10 13 14 15 16 25 17 26 18 27 19 28 18 29 19 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.3812 0.9937 1.2069 1.5679 1.5186 1.518 1.1094 1.5571 1.5194 1.5191 1.1072 1.5506 1.5106 1.1204 1.1096 1.1035 1.4213 1.387 1.4204 1.3874 1.3873 1.3875 1.4066 1.0875 1.4062 1.0876 1.4066 1.0872 1.4063 1.0871 1.3938 1.0886 1.3942 1.0886 1.0888 1.0888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">11 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 6 6 11 4 4 4 5 5 23 3 3 9 3 3 10 4 4 7 4 4 8 1 1 2 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">33 7 8 20 8 20 20 9 10 21 10 21 21 6 11 22 11 22 22 5 23 24 23 24 24 9 12 12 10 13 13 7 14 14 8 15 15 2 5 5 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 16 31 31 17 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">112.5286 105.4809 107.3235 110.6375 106.5532 113.373 112.9989 106.8491 106.536 110.9465 106.4304 112.8437 112.8183 110.0728 110.634 107.9101 111.0377 109.6097 107.4854 110.0914 109.4759 109.8593 110.7796 110.1549 106.4123 113.3086 126.1344 120.5568 113.4232 126.0352 120.5416 113.3537 126.2568 120.3892 113.2878 126.2745 120.436 119.2147 109.9776 130.7732 118.8468 121.0418 120.1111 118.8454 121.004 120.1506 118.8949 121.0341 120.0706 118.8587 121.0474 120.094 120.6284 119.3655 120.0061 120.6255 119.3887 119.9858 120.6838 119.3441 119.972 120.6927 119.3506 119.9567</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">33 33 7 7 7 8 8 8 20 20 20 5 5 8 8 20 20 5 5 7 7 20 20 9 9 9 10 10 10 21 21 21 6 6 10 10 21 21 6 6 9 9 21 21 3 3 3 11 11 11 22 22 22 3 3 6 6 22 22 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 4 4 7 7 4 4 8 8 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 12 12 29 29 13 13 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">2 5 6 11 22 6 11 22 6 11 22 9 12 9 12 9 12 10 13 10 13 10 13 5 23 24 5 23 24 5 23 24 7 14 7 14 7 14 8 15 8 15 8 15 4 23 24 4 23 24 4 23 24 1 2 1 2 1 2 4 14 4 14 16 25 16 25 4 15 4 15 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 16 31 16 31 17 32 17 32 14 31 14 31 15 32 15 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-1.7283 -179.818 -58.81 178.0975 60.768 54.5227 -68.5698 174.1007 178.2208 55.1283 -62.2012 59.1889 -120.6367 -54.6807 125.4937 -179.6053 0.5692 -58.1084 121.8337 54.498 -125.5599 179.6511 -0.4068 55.1013 177.1098 -66.3786 -58.3646 63.6439 -179.8445 178.4865 -59.505 57.0066 -58.8331 120.9829 54.7047 -125.4793 178.9653 -1.2187 58.8351 -120.6957 -54.9171 125.5521 -179.1933 1.2758 2.5515 -118.6809 123.855 125.4072 4.1748 -113.2893 -115.9876 122.78 5.3159 -54.2773 127.9244 -176.8087 5.393 63.3129 -114.4854 0.0592 -179.7688 179.8956 0.0676 179.8306 -0.3802 0.0166 179.8058 0.3269 179.8882 -179.6188 -0.0574 -179.9776 0.0459 -0.0393 179.9843 -179.8989 0.3362 -0.0947 -179.8596 179.6162 -0.3847 0.116 -179.8849 -0.0721 179.8202 -179.8633 0.029 0.0757 -179.9551 -179.9476 0.0216 0.0395 -179.8281 179.8067 -0.0609 -0.0799 179.9599 179.921 -0.0392 0.0447 179.9114 -179.847 0.0198 -0.0164 179.9436 -179.9854 -0.0255</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10153 NPrTT= 52444 LenC2= 9435 LenP2D= 31886.</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= 218 RedAO= T EigKep= 4.12D-04 NBF= 218</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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 8 out of a maximum of 198</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="93">0.00202 0.00410 0.01171 0.01211 0.01415 0.01458 0.01607 0.01860 0.01950 0.02051 0.02054 0.02088 0.02089 0.02093 0.02094 0.02122 0.02130 0.02139 0.02158 0.02161 0.02169 0.02174 0.03680 0.04022 0.04460 0.04673 0.04895 0.04958 0.05185 0.05298 0.05716 0.07731 0.08396 0.08503 0.09217 0.09950 0.11174 0.14713 0.15221 0.15914 0.15998 0.16000 0.16000 0.16000 0.16000 0.16002 0.16046 0.16685 0.20264 0.21998 0.22000 0.22607 0.22771 0.23315 0.24061 0.24588 0.24609 0.25138 0.25292 0.27746 0.28278 0.28762 0.28900 0.30354 0.31511 0.32571 0.32708 0.32911 0.33081 0.33379 0.34952 0.34961 0.34975 0.35030 0.35096 0.35118 0.35142 0.35412 0.35792 0.38844 0.41592 0.41627 0.42452 0.43405 0.45520 0.45643 0.46632 0.46667 0.47203 0.47530 0.48563 0.50565 0.89709</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.43883115D-08.</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">0.00064178 0.00000050</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000043 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="207">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="207">2.65795 1.88103 2.36059 3.01083 2.88395 2.88374 2.08070 2.98010 2.88600 2.88470 2.08473 2.94878 2.87721 2.09090 2.08525 2.08579 2.68736 2.65965 2.68706 2.65983 2.65926 2.65949 2.67922 2.07191 2.67815 2.07166 2.67947 2.07205 2.67844 2.07181 2.67253 2.07069 2.67252 2.07077 2.07093 2.07088 1.90072 1.83802 1.86009 1.92275 1.88732 1.97358 1.97378 1.86040 1.85734 1.92822 1.88257 1.96523 1.96391 1.91207 1.93721 1.85940 1.96037 1.93521 1.85648 1.91311 1.91339 1.90682 1.91510 1.92572 1.88952 1.97763 2.20368 2.10184 1.97596 2.20461 2.10258 1.97265 2.21203 2.09839 1.97466 2.21078 2.09762 2.11893 1.93315 2.23104 2.08351 2.09999 2.09969 2.08302 2.09984 2.10032 2.08466 2.10002 2.09850 2.08478 2.09996 2.09845 2.09836 2.09310 2.09172 2.09844 2.09316 2.09158 2.09960 2.09249 2.09108 2.09992 2.09238 2.09089 -0.00675 -3.13631 -1.02287 3.08545 1.07149 0.97938 -1.19548 3.07374 3.12680 0.95194 -1.06203 1.04990 -2.08245 -0.93340 2.21743 -3.13292 0.01791 -1.03516 2.09753 0.93343 -2.21705 3.13284 -0.01765 0.98713 3.09024 -1.12495 -1.01874 1.08436 -3.13083 3.12756 -1.05252 1.01547 -1.04067 2.08463 0.94808 -2.20980 3.12550 -0.03238 1.04253 -2.08211 -0.94826 2.21029 -3.12647 0.03208 0.02550 -2.07656 2.12613 2.18684 0.08478 -1.99572 -2.02186 2.15926 0.07876 -1.00713 2.14746 3.12879 0.00020 1.00865 -2.11995 -0.00791 -3.13439 3.12505 -0.00144 3.13610 -0.00900 0.00434 -3.14076 0.00723 3.13309 -3.12605 -0.00019 -3.13680 0.00930 -0.00469 3.14141 -3.12652 0.01902 -0.00227 -3.13993 3.12848 -0.01459 0.00493 -3.13814 -0.00355 3.13497 3.14154 -0.00312 0.00482 -3.13518 -3.14128 0.00190 0.00305 -3.13532 3.14071 0.00233 -0.00479 3.13606 3.13828 -0.00406 -0.00014 3.13824 -3.13867 -0.00029 -0.00009 -3.14094 3.13991 -0.00094</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="207">0.00008 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="207">0.00005 0.00003 -0.00006 -0.00012 0.00008 -0.00005 0.00000 -0.00010 -0.00002 0.00006 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00004 -0.00004 -0.00005 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00004 0.00006 -0.00011 -0.00002 -0.00001 0.00003 0.00004 0.00004 -0.00007 -0.00002 -0.00002 0.00004 0.00001 0.00007 -0.00007 -0.00002 -0.00003 0.00000 0.00000 0.00009 -0.00007 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00011 -0.00001 0.00013 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00005 0.00004 0.00001 -0.00004 0.00004 0.00001 -0.00005 0.00003 0.00001 -0.00005 0.00004 0.00015 -0.00003 0.00003 0.00008 0.00007 -0.00005 0.00000 -0.00001 -0.00001 0.00004 0.00003 -0.00021 -0.00011 -0.00023 -0.00013 -0.00011 -0.00001 -0.00001 0.00011 0.00002 0.00014 -0.00011 0.00002 -0.00003 -0.00011 -0.00007 0.00002 -0.00006 -0.00001 -0.00001 -0.00009 -0.00004 -0.00010 0.00006 -0.00008 0.00009 -0.00016 0.00000 -0.00012 -0.00011 -0.00013 -0.00013 -0.00005 -0.00004 0.00007 0.00010 0.00017 0.00006 0.00010 0.00016 -0.00003 0.00000 0.00007 -0.00045 -0.00065 -0.00046 -0.00066 -0.00038 -0.00058 0.00021 0.00006 0.00012 -0.00003 -0.00009 -0.00003 0.00001 0.00007 0.00010 0.00010 -0.00001 -0.00001 -0.00009 -0.00009 0.00004 0.00004 -0.00019 -0.00016 -0.00002 0.00002 -0.00003 0.00003 -0.00003 0.00003 0.00007 0.00002 0.00000 -0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00009 0.00001 0.00006 -0.00002 0.00004 0.00001 -0.00002 -0.00005 -0.00012 -0.00004 -0.00007 0.00001 -0.00001 0.00002 -0.00005 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="207">0.00024 0.00006 0.00000 -0.00008 0.00008 -0.00007 0.00002 -0.00017 0.00002 0.00012 0.00001 -0.00003 0.00019 -0.00006 -0.00001 0.00000 0.00005 -0.00005 0.00005 -0.00005 -0.00005 -0.00006 0.00005 0.00003 0.00005 0.00003 0.00006 0.00003 0.00006 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00011 -0.00007 0.00019 0.00007 -0.00009 -0.00010 0.00001 0.00015 0.00003 0.00006 -0.00012 -0.00005 -0.00006 0.00002 -0.00009 -0.00004 -0.00012 0.00031 -0.00008 -0.00001 -0.00006 0.00015 -0.00012 -0.00009 0.00013 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00005 -0.00002 0.00003 -0.00013 0.00010 0.00000 0.00008 -0.00008 0.00002 0.00007 -0.00009 0.00001 0.00006 -0.00007 0.00002 0.00006 -0.00008 0.00000 -0.00011 0.00011 -0.00002 -0.00009 0.00011 -0.00001 -0.00009 0.00010 -0.00001 -0.00010 0.00011 0.00013 -0.00015 -0.00033 -0.00013 0.00003 -0.00038 -0.00019 -0.00003 -0.00021 -0.00001 0.00015 -0.00009 -0.00008 -0.00023 -0.00022 -0.00011 -0.00010 0.00004 0.00023 0.00001 0.00020 -0.00019 0.00001 -0.00034 -0.00052 -0.00032 -0.00029 -0.00047 -0.00027 -0.00027 -0.00045 -0.00025 -0.00003 0.00018 0.00002 0.00023 -0.00017 0.00004 -0.00012 -0.00012 -0.00025 -0.00025 -0.00006 -0.00006 0.00051 0.00066 0.00063 0.00033 0.00048 0.00045 0.00036 0.00051 0.00048 -0.00194 -0.00224 -0.00183 -0.00212 -0.00208 -0.00238 0.00016 -0.00004 0.00015 -0.00005 0.00003 0.00014 0.00004 0.00016 0.00019 0.00019 0.00001 0.00001 -0.00022 -0.00027 -0.00001 -0.00006 -0.00025 -0.00024 -0.00003 -0.00002 0.00001 0.00009 0.00001 0.00009 0.00004 -0.00002 -0.00008 -0.00013 0.00000 0.00004 0.00005 0.00009 0.00010 0.00006 0.00010 0.00005 -0.00002 -0.00004 -0.00010 -0.00013 -0.00011 -0.00006 -0.00006 -0.00001 0.00002 0.00004 -0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="207">2.65820 1.88108 2.36059 3.01075 2.88404 2.88367 2.08072 2.97993 2.88602 2.88482 2.08474 2.94875 2.87740 2.09085 2.08523 2.08579 2.68741 2.65960 2.68711 2.65978 2.65921 2.65943 2.67927 2.07193 2.67819 2.07169 2.67953 2.07208 2.67850 2.07184 2.67250 2.07070 2.67250 2.07077 2.07093 2.07088 1.90062 1.83795 1.86028 1.92282 1.88722 1.97348 1.97379 1.86055 1.85737 1.92828 1.88246 1.96518 1.96385 1.91209 1.93712 1.85936 1.96026 1.93552 1.85640 1.91310 1.91332 1.90697 1.91498 1.92564 1.88964 1.97762 2.20368 2.10184 1.97595 2.20462 2.10259 1.97261 2.21207 2.09839 1.97462 2.21083 2.09760 2.11896 1.93302 2.23113 2.08351 2.10007 2.09960 2.08303 2.09991 2.10023 2.08466 2.10008 2.09844 2.08480 2.10002 2.09837 2.09836 2.09299 2.09183 2.09842 2.09307 2.09169 2.09960 2.09240 2.09118 2.09991 2.09228 2.09099 -0.00662 -3.13646 -1.02320 3.08532 1.07152 0.97900 -1.19567 3.07372 3.12659 0.95193 -1.06187 1.04981 -2.08253 -0.93363 2.21721 -3.13303 0.01782 -1.03513 2.09776 0.93344 -2.21686 3.13265 -0.01764 0.98680 3.08972 -1.12527 -1.01903 1.08389 -3.13110 3.12729 -1.05297 1.01523 -1.04070 2.08481 0.94810 -2.20957 3.12533 -0.03234 1.04241 -2.08223 -0.94851 2.21004 -3.12653 0.03201 0.02601 -2.07590 2.12676 2.18717 0.08526 -1.99527 -2.02150 2.15977 0.07924 -1.00907 2.14522 3.12697 -0.00192 1.00656 -2.12233 -0.00775 -3.13443 3.12519 -0.00149 3.13613 -0.00886 0.00438 -3.14060 0.00742 3.13328 -3.12604 -0.00018 -3.13701 0.00904 -0.00470 3.14135 -3.12676 0.01878 -0.00230 -3.13994 3.12849 -0.01449 0.00493 -3.13805 -0.00352 3.13495 3.14147 -0.00325 0.00482 -3.13514 -3.14123 0.00199 0.00316 -3.13527 3.14081 0.00238 -0.00481 3.13601 3.13818 -0.00419 -0.00025 3.13818 -3.13872 -0.00030 -0.00008 -3.14090 3.13989 -0.00093</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">0.000080 0.000010 0.004556 0.000642</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">-8.420016e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">11 33 11 5 7 8 20 6 9 10 21 6 11 22 23 24 9 12 10 13 14 15 16 25 17 26 18 27 19 28 18 29 19 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4065 0.9954 1.2492 1.5933 1.5261 1.526 1.1011 1.577 1.5272 1.5265 1.1032 1.5604 1.5226 1.1065 1.1035 1.1038 1.4221 1.4074 1.4219 1.4075 1.4072 1.4073 1.4178 1.0964 1.4172 1.0963 1.4179 1.0965 1.4174 1.0964 1.4142 1.0958 1.4142 1.0958 1.0959 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">11 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 6 6 11 4 4 4 5 5 23 3 3 9 3 3 10 4 4 7 4 4 8 1 1 2 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">33 7 8 20 8 20 20 9 10 21 10 21 21 6 11 22 11 22 22 5 23 24 23 24 24 9 12 12 10 13 13 7 14 14 8 15 15 2 5 5 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 16 31 31 17 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">108.9035 105.3107 106.5755 110.1655 108.1353 113.078 113.089 106.593 106.4177 110.4787 107.8634 112.5996 112.5238 109.5533 110.994 106.5357 112.3212 110.8792 106.3685 109.613 109.6289 109.2529 109.727 110.3358 108.2614 113.31 126.2614 120.4265 113.214 126.3148 120.4692 113.0243 126.7401 120.2291 113.1397 126.6684 120.1849 121.4055 110.7612 127.8291 119.3762 120.3204 120.3031 119.348 120.3121 120.3394 119.442 120.3222 120.2354 119.4489 120.319 120.2321 120.2271 119.9258 119.8469 120.2316 119.9294 119.8389 120.2985 119.891 119.8102 120.3163 119.8847 119.799</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="106">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">33 33 7 7 7 8 8 8 20 20 20 5 5 8 8 20 20 5 5 7 7 20 20 9 9 9 10 10 10 21 21 21 6 6 10 10 21 21 6 6 9 9 21 21 3 3 3 11 11 11 22 22 22 3 3 6 6 22 22 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 4 4 7 7 4 4 8 8 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 12 12 29 29 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">2 5 6 11 22 6 11 22 6 11 22 9 12 9 12 9 12 10 13 10 13 10 13 5 23 24 5 23 24 5 23 24 7 14 7 14 7 14 8 15 8 15 8 15 4 23 24 4 23 24 4 23 24 1 2 1 2 1 2 4 14 4 14 16 25 16 25 4 15 4 15 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 16 31 16 31 17 32 17 32 14 31 14 31 15 32 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">-0.3867 -179.6974 -58.6063 176.7835 61.3918 56.1144 -68.4958 176.1125 179.1523 54.542 -60.8496 60.1549 -119.3158 -53.4799 127.0494 -179.5031 1.0262 -59.3105 120.1798 53.4818 -127.0279 179.4986 -1.0111 56.5586 177.0577 -64.455 -58.3697 62.1294 -179.3833 179.196 -60.3048 58.1824 -59.626 119.4407 54.321 -126.6122 179.078 -1.8552 59.7324 -119.2962 -54.3313 126.6402 -179.1336 1.8378 1.4613 -118.9782 121.8181 125.2968 4.8573 -114.3464 -115.8441 123.7164 4.5127 -57.7042 123.0406 179.2665 0.0113 57.7912 -121.4639 -0.4531 -179.5875 179.052 -0.0824 179.6851 -0.5158 0.2488 -179.9521 0.4141 179.5127 -179.1093 -0.0108 -179.7252 0.533 -0.2687 179.9895 -179.1362 1.0895 -0.1302 -179.9046 179.2488 -0.8357 0.2822 -179.8023 -0.2037 179.6205 179.9972 -0.1786 0.2762 -179.6327 -179.982 0.1091 0.175 -179.6408 179.9495 0.1337 -0.2744 179.6829 179.81 -0.2327 -0.008 179.808 -179.8323 -0.0163 -0.0053 -179.9626 179.9037</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.939779"
                                 y3="-2.868712"
                                 z3="-0.958545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.693156"
                                 y3="-2.284704"
                                 z3="1.062081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.020604"
                                 y3="-0.789124"
                                 z3="-0.77862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.357511"
                                 y3="0.434215"
                                 z3="1.512274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.367187"
                                 y3="-1.746534"
                                 z3="0.413671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.178415"
                                 y3="-1.006132"
                                 z3="1.762925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.420691"
                                 y3="-0.366973"
                                 z3="-0.553701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.867573"
                                 y3="0.460149"
                                 z3="-0.616081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.625726"
                                 y3="0.294859"
                                 z3="0.687261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.660665"
                                 y3="1.125498"
                                 z3="0.621671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.775175"
                                 y3="-2.276952"
                                 z3="0.278515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.479716"
                                 y3="-0.576426"
                                 z3="-1.42459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.773077"
                                 y3="0.958466"
                                 z3="-1.54166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.89017"
                                 y3="0.739538"
                                 z3="1.044939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.362885"
                                 y3="2.283637"
                                 z3="0.923119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.759562"
                                 y3="-0.122197"
                                 z3="-1.058337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.481215"
                                 y3="2.133526"
                                 z3="-1.23318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.961608"
                                 y3="0.525903"
                                 z3="0.158987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.278886"
                                 y3="2.786386"
                                 z3="-0.018042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.183188"
                                 y3="-1.299668"
                                 z3="-1.750034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.523252"
                                 y3="0.966895"
                                 z3="2.468672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.328892"
                                 y3="-2.623147"
                                 z3="0.365192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.136538"
                                 y3="-0.952633"
                                 z3="2.320015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.525659"
                                 y3="-1.561455"
                                 z3="2.406126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.331195"
                                 y3="-1.079128"
                                 z3="-2.377454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.93758"
                                 y3="0.454982"
                                 z3="-2.491533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.058475"
                                 y3="1.248991"
                                 z3="1.990549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.213693"
                                 y3="2.799858"
                                 z3="1.868165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.596253"
                                 y3="-0.27951"
                                 z3="-1.736801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.193317"
                                 y3="2.532696"
                                 z3="-1.953279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.956576"
                                 y3="0.874412"
                                 z3="0.4311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.833762"
                                 y3="3.695027"
                                 z3="0.209959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.854791"
                                 y3="-3.234345"
                                 z3="-1.086965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C17H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O2/c18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14/h1-8,14-16,18H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,9,10,7,8,4,5,3,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,19.1/rA:33OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s2s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s3;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.5267 -0.5395 2.0662 1.5977 -8.3962 7.9168</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.4310 -2.9196 -9.2943 29.9648 12.7221 -38.2938 -4.2759 7.5944 -1.9073 8.1497</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2857.0546 -1659.3012 -848.2582 -35.5856 -71.2362 10.2207 50.6925 -13.9473 33.3743 -718.9229 -615.5376 -432.0863 82.1991 -59.5622 23.1159</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-0.976684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.73535"
                                 y3="-2.202204"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.008768"
                                 y3="-0.759062"
                                 z3="-0.795171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.367112"
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                                 z3="1.499347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.375743"
                                 y3="-1.740671"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="0.170656"
                                 y3="-1.002809"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.444379"
                                 y3="-0.357828"
                                 z3="-0.557632">
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                           <atom elementType="C"
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                                 z3="0.68311">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="1.14491"
                                 z3="0.617978">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 x3="-2.526419"
                                 y3="-0.596627"
                                 z3="-1.425397">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="0.977033"
                                 z3="-1.547567">
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                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.937871"
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
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                                 x3="1.40623"
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                                 z3="0.933653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.824458"
                                 y3="-0.163985"
                                 z3="-1.053894">
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                                 id="a17"
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                                 y3="2.146555"
                                 z3="-1.232259">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a18"
                                 x3="-4.02872"
                                 y3="0.497284"
                                 z3="0.179425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.348696"
                                 y3="2.805708"
                                 z3="0.002042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.164513"
                                 y3="-1.265065"
                                 z3="-1.760591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.530969"
                                 y3="0.98598"
                                 z3="2.452789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.304868"
                                 y3="-2.608979"
                                 z3="0.320919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.129263"
                                 y3="-0.95124"
                                 z3="2.308613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.554281"
                                 y3="-1.549497"
                                 z3="2.392099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.366652"
                                 y3="-1.109441"
                                 z3="-2.381222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.975941"
                                 y3="0.464502"
                                 z3="-2.503717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.097277"
                                 y3="1.246294"
                                 z3="2.009705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.250539"
                                 y3="2.813242"
                                 z3="1.891421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.672299"
                                 y3="-0.339674"
                                 z3="-1.725456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.283336"
                                 y3="2.542981"
                                 z3="-1.947432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.034411"
                                 y3="0.831599"
                                 z3="0.458329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.921028"
                                 y3="3.70988"
                                 z3="0.238301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.862013"
                                 y3="-3.307181"
                                 z3="-1.04649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C17H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O2/c18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14/h1-8,14-16,18H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,9,10,7,8,4,5,3,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,19.1/rA:33OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s2s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s3;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.317295 0.000000 2.927470 3.600457 0.000000 4.803598 4.108766 2.623336 0.000000 2.411370 2.492294 1.593265 2.563956 0.000000 3.800255 2.917320 2.576352 1.577000 1.560427 0.000000 4.282608 4.846928 1.526122 2.460406 2.480251 2.901152 0.000000 3.616299 3.673540 1.526010 2.461327 2.500883 2.900015 2.471344 0.000000 5.122490 5.065514 2.463529 1.527207 2.892662 2.488942 1.422089 2.850930 0.000000 4.579285 3.957215 2.461947 1.526517 2.908500 2.485554 2.849004 1.421932 2.468374 0.000000 1.406528 1.249170 2.568048 3.704970 1.522552 2.560815 3.850427 3.043271 4.327619 3.627376 0.000000 5.065550 6.037186 2.617392 3.784741 3.616838 4.196988 1.407427 3.661037 2.455693 4.175453 4.927968 0.000000 3.978236 4.213655 2.617990 3.785583 3.643986 4.195683 3.661381 1.407520 4.177107 2.456160 3.726255 4.622373 0.000000 6.439543 6.387454 3.785247 2.623695 4.185615 3.630405 2.453089 4.176334 1.407220 3.658817 5.665861 2.843336 5.426586 0.000000 5.622042 4.698827 3.783841 2.622354 4.206192 3.625575 4.174862 2.452510 3.658590 1.407339 4.655703 5.425699 2.843251 4.620724 0.000000 6.399641 7.187444 3.887760 4.342392 4.717608 4.960641 2.438981 4.766864 2.823120 4.972036 6.141194 1.417780 5.777915 2.456399 6.115231 0.000000 5.148966 4.919850 3.887295 4.341940 4.747111 4.957691 4.765800 2.438220 4.972031 2.823164 4.736703 5.776800 1.417213 6.114345 2.456144 6.786247 0.000000 6.986594 7.336044 4.339303 3.892466 4.945563 4.732603 2.820157 4.972591 2.439738 4.764757 6.449558 2.455403 6.115405 1.417915 5.776492 1.414240 6.931312 0.000000 5.861388 5.133289 4.338017 3.890988 4.972366 4.728102 4.970776 2.819131 4.763877 2.439454 5.128935 6.113936 2.454965 5.775095 1.417370 6.931227 1.414238 6.784668 0.000000 2.570418 3.930692 1.101059 3.724388 2.227183 3.534849 2.204251 2.204285 3.424928 3.423815 2.779612 2.792898 2.794063 4.640979 4.640185 4.198058 4.198474 4.944971 4.944565 0.000000 5.778160 4.771759 3.726356 1.103192 3.528518 2.218397 3.420932 3.420849 2.200976 2.199429 4.575970 4.639698 4.639088 2.795280 2.791924 4.946344 4.943944 4.200151 4.196431 4.827367 0.000000 2.609788 3.155395 2.183167 3.284082 1.106459 2.211303 2.671707 3.442664 3.230593 3.890120 2.119416 3.469073 4.567033 4.317124 5.237369 4.500625 5.761918 4.851388 6.038371 2.521728 4.185657 0.000000 3.932773 2.387529 3.305438 2.207645 2.194303 1.103465 3.897581 3.273460 3.455908 2.731616 2.540297 5.237614 4.366106 4.577252 3.543553 6.038673 4.915643 5.765106 4.574052 4.193764 2.555382 2.959013 0.000000 4.417800 3.608159 3.331741 2.202974 2.202338 1.103752 3.303523 3.908499 2.750116 3.451034 3.258624 4.401200 5.247151 3.560962 4.561992 4.948592 6.037981 4.599670 5.753908 4.224026 2.536311 2.339764 1.788631 0.000000 4.885969 6.251025 2.877663 4.637546 3.960036 4.861728 2.177381 4.019683 3.450932 4.827741 5.057561 1.096405 4.749806 3.939741 6.071839 2.186524 6.011065 3.449775 6.575929 2.610785 5.579264 3.714988 5.851581 5.124737 0.000000 3.748306 4.516321 2.878542 4.638372 3.985436 4.861051 4.020207 2.177268 4.829345 3.451051 3.897362 4.749738 1.096275 6.072534 3.939525 6.011789 2.186294 6.576950 3.449496 2.612452 5.578843 4.756779 5.087211 5.867472 4.620651 0.000000 7.203810 6.841872 4.640721 2.887769 4.853772 3.974666 3.449130 4.829409 2.177278 4.018723 6.280741 3.939818 6.073532 1.096483 4.749307 3.450118 6.576927 2.185984 6.010083 5.582234 2.617255 5.051007 4.773064 3.798618 5.036223 6.835182 0.000000 6.480928 5.296085 4.639087 2.885868 4.869601 3.967934 4.828678 3.448543 4.019170 2.177243 5.384163 6.074036 3.939600 4.751025 1.096353 6.579845 3.449703 6.013748 2.185350 5.581150 2.613004 5.855446 3.789470 4.747794 6.835715 5.035874 4.623075 0.000000 7.144201 8.130690 4.791002 5.437527 5.655449 6.006148 3.432725 5.718768 3.918861 6.020866 7.031314 2.181939 6.625018 3.447372 7.141615 1.095762 7.657787 2.177903 7.884925 4.924665 6.030398 5.330276 7.092661 5.947772 2.517653 6.741771 4.352863 7.622512 0.000000 5.747382 5.645295 4.791032 5.437145 5.686600 6.003325 5.718175 3.432185 6.021031 3.918944 5.512646 6.624418 2.181502 7.140697 3.447000 7.658121 1.095803 7.885084 2.177849 4.925767 6.027862 6.675576 5.912997 7.092757 6.741715 2.517699 7.619223 4.352252 8.464697 0.000000 8.059708 8.362816 5.434622 4.796734 5.990759 5.671321 3.916024 6.021259 3.433105 5.716641 7.504692 3.446488 7.141564 2.181790 6.623638 2.177611 7.884721 1.095887 7.656081 6.028965 4.927748 5.850217 6.677795 5.429608 4.352887 7.619286 2.516194 6.743980 2.504381 8.826179 0.000000 6.849764 5.971976 5.433302 4.794935 6.017869 5.665977 6.019680 3.914975 5.715753 3.432789 6.102369 7.140629 3.445895 6.622344 2.181208 7.885314 2.177466 7.656581 1.095860 6.028600 4.923400 7.095154 5.405799 6.661656 7.618879 4.352509 6.739965 2.515412 8.826882 2.504067 8.462975 0.000000 0.995397 2.383205 3.833677 5.573891 3.277520 4.522749 5.242392 4.298566 6.033171 5.233577 1.968831 6.043664 4.437936 7.373763 6.124824 7.388412 5.465593 7.966117 6.223369 3.457844 6.495268 3.519436 4.450798 5.156007 5.826706 4.139350 8.098617 6.977660 8.126065 5.934105 9.041432 7.133955 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5420385 0.3518206 0.2805023</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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 10153 NPrTT= 52444 LenC2= 9423 LenP2D= 31721.</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= 218 RedAO= T EigKep= 4.41D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33.</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">-805.305798373008</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.346273318387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040474945379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.523598852821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177325534434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.773559017183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.750039835638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.538162163668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.764603146486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.617172936935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079010773266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.618329553824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001156616890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.618561120699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231566874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.618581112771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019992072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.618585495974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004383202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.618417982379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000167513595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.618418546913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000564534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.618418328147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000218766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.618418682725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000354577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.618418695722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.618418696871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.618418697089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.618418697124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.618418697102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-805.618418697</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.023643650377e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.664219186169e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.662426813228e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   939524096 MDV=   654436037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436037 LenY=   654388072</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=  23871 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">-3.21443788e-01 -8.37877297e-02 -2.95450822e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 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">-0.005826199 -0.009271444 -0.028488328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044987103 0.007192309 0.052573388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003158215 0.000154426 -0.008867161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002102403 0.004279023 0.000994720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004409611 -0.006362241 0.007205546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002844356 -0.003658151 0.011646772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008691251 -0.000090821 0.006295347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005317345 -0.006120549 0.006796847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009037677 -0.003222675 -0.000272681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005343711 -0.008742510 0.000869262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032190442 -0.008137084 -0.033879476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003923408 -0.002282146 -0.005850936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004487825 0.000495463 -0.006088266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005346109 0.002685322 0.003451945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002639868 0.005396856 0.003076687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006222319 -0.003694055 -0.010090036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006438591 0.000870678 -0.010249419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009100505 0.005177613 0.006770085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003857458 0.009859544 0.006287169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001242829 0.002522981 0.005012937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000360362 -0.001084009 -0.002494141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006709980 0.005691133 -0.001886299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001563467 -0.000460200 -0.003580251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001672334 0.000466987 -0.000212967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001515488 -0.002857911 -0.004817898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000363949 -0.003129335 -0.004709920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000244117 0.002733217 0.005412307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001282615 0.002322531 0.005393569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004284691 -0.000319742 -0.002718100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003371727 0.002452599 -0.002995208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004813630 0.001428471 0.000586045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002780021 0.004169378 0.000377043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041706 0.001534340 0.004451420</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.052573388</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010073287</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626911594308</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626937377447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025783140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626937350292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000027156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626937515715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626937617598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626937627343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626937627768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626937627804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626937627830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-805.626937628</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.015702195625e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.635440344772e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.648510039456e+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=290339680.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      163804 IEndB=      163804 NGot=   939524096 MDV=   654436037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654436037 LenY=   654388072</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=  23871 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="218">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="218">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="218">-18.812737 -18.770174 -10.038882 -9.932117 -9.925010 -9.918833 -9.911729 -9.910965 -9.909913 -9.909493 -9.905981 -9.905787 -9.905363 -9.905215 -9.903863 -9.903770 -9.903538 -9.903148 -9.903030 -1.018685 -0.938522 -0.818741 -0.771954 -0.748881 -0.714326 -0.690855 -0.674012 -0.668161 -0.650659 -0.604133 -0.579677 -0.543455 -0.538749 -0.537940 -0.529439 -0.481941 -0.472693 -0.457491 -0.443545 -0.433530 -0.415604 -0.407948 -0.402294 -0.394573 -0.394446 -0.379833 -0.370615 -0.369776 -0.361986 -0.359741 -0.341588 -0.336653 -0.327181 -0.322954 -0.314976 -0.308780 -0.302398 -0.298226 -0.281644 -0.277140 -0.274116 -0.238985 -0.223073 -0.221193 -0.220245 -0.207184 -0.057381 -0.042470 -0.040866 -0.027406 -0.023661 0.034873 0.088599 0.089134 0.093718 0.100986 0.109190 0.110605 0.114642 0.117331 0.125540 0.129113 0.133954 0.136581 0.142007 0.146722 0.149224 0.174653 0.182893 0.186792 0.190944 0.194011 0.200553 0.202254 0.205300 0.223446 0.225384 0.230475 0.242272 0.249815 0.264294 0.267841 0.273814 0.280876 0.285596 0.293377 0.304627 0.305603 0.319270 0.323664 0.326323 0.330805 0.345426 0.350285 0.356563 0.366603 0.367681 0.370252 0.373214 0.376249 0.380087 0.383770 0.399324 0.411703 0.412439 0.416194 0.420388 0.424982 0.439744 0.452435 0.459996 0.470842 0.475872 0.478512 0.482996 0.488523 0.491666 0.502104 0.515848 0.533945 0.540107 0.545851 0.549826 0.574090 0.585337 0.599690 0.606647 0.614045 0.628785 0.635659 0.636221 0.655058 0.665774 0.673510 0.685609 0.707586 0.715479 0.729902 0.743463 0.756442 0.763020 0.777870 0.809849 0.831819 0.849406 0.854126 0.874331 0.918502 0.929533 0.933580 0.938301 0.939967 0.941892 0.960351 1.008570 1.025246 1.030010 1.045000 1.079286 1.089042 1.111393 1.128607 1.132240 1.148739 1.188434 1.199351 1.208516 1.227027 1.268812 1.292138 1.303267 1.323249 1.350614 1.388422 1.484128 1.490239 1.604470 1.655093 1.708600 22.274815 22.402983 22.435463 22.521015 22.565433 22.581592 22.595995 22.604135 22.659742 22.669534 22.702742 22.707580 22.707874 22.712320 22.754688 22.805507 22.816462 41.462823 41.530342</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="218">29.116096 29.116923 15.956943 15.957008 15.955883 15.956199 15.952894 15.952808 15.953222 15.952658 15.954670 15.955551 15.956124 15.955193 15.954586 15.957285 15.955596 15.955707 15.955639 2.509701 2.859080 1.367346 1.497359 1.462528 1.506681 1.573181 1.620278 1.657294 1.587160 1.693283 1.554026 1.282649 1.489423 1.504902 1.696916 1.596820 1.043197 1.109699 1.374896 1.162336 2.229302 1.358210 1.419426 1.284553 1.399463 1.287988 1.407421 1.384482 1.443052 1.344892 1.525892 1.674296 1.450547 1.298406 1.039116 1.151739 1.423196 1.388977 1.863719 1.911277 1.581205 2.204790 1.198016 1.258824 1.361283 1.275299 2.208874 1.498204 1.421545 1.454056 1.505455 1.555474 1.191030 1.682355 1.253357 1.222401 1.699937 1.373990 1.218109 1.209413 1.103568 2.030446 1.143558 1.147158 1.298531 1.372799 1.266879 1.353601 1.559380 1.525304 1.400033 1.510237 1.489125 1.719528 1.456852 1.172600 1.216774 1.233832 1.287147 1.381132 1.205391 1.389528 1.341130 1.353820 1.480045 1.506608 1.674096 1.453625 1.698024 1.813346 1.660131 1.875044 1.789483 1.599887 1.610529 1.630599 1.740449 2.101684 1.695046 1.978892 1.656409 1.786333 1.860794 2.208718 1.742365 1.780174 2.120639 2.312852 1.750110 1.961962 2.110709 2.299875 2.019177 2.179957 2.020023 2.627322 2.043530 1.791650 1.841979 1.678521 2.013434 2.079800 2.300102 2.053753 2.339859 2.372333 2.587910 2.412609 3.036744 2.544370 3.082234 1.798758 2.142737 1.830133 2.101155 2.364353 2.192902 2.611588 2.318867 2.550389 2.450162 2.751401 2.397551 2.631678 2.905839 2.607256 2.775018 2.934446 2.830497 2.805161 2.921918 2.866131 2.929371 2.788833 2.967243 2.975785 3.011434 2.854288 2.977051 3.022014 2.886717 2.658419 2.632649 2.885210 2.798387 2.644065 2.845558 2.731367 3.040166 2.776286 3.080436 2.825000 2.879436 2.997824 2.957143 2.980452 4.887863 3.690065 4.873324 57.411937 57.405112 57.406406 57.412151 57.406735 57.404164 57.404505 57.409527 57.386160 57.397550 57.400304 57.397192 57.393842 57.399465 57.387442 57.403358 57.393501 105.853261 105.842345</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.015702195625D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2556.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 19:38:59 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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O 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="33">-0.429566 -0.191781 -0.617313 -0.572730 -0.190615 -0.502028 0.430378 0.392507 0.420030 0.427483 0.139280 -0.504098 -0.491167 -0.499098 -0.485515 -0.240218 -0.238224 -0.237237 -0.236465 0.286025 0.249626 0.283298 0.275603 0.237794 0.252836 0.252376 0.249353 0.249073 0.228329 0.227870 0.228216 0.227876 0.378101</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="61">-9.91883 -9.91173 -9.91096 -9.90991 -9.90949 -9.90598 -9.90579 -9.90536 -9.90521 -9.90386 -9.90377 -9.90354 -9.90315 -9.90303 -1.01868 -0.93852 -0.81874 -0.77195 -0.74888 -0.71433 -0.69086 -0.67401 -0.66816 -0.65066 -0.60413 -0.57968 -0.54345 -0.53875 -0.53794 -0.52944 -0.48194 -0.47269 -0.45749 -0.44355 -0.43353 -0.41560 -0.40795 -0.40229 -0.39457 -0.39445 -0.37983 -0.37061 -0.36978 -0.36199 -0.35974 -0.34159 -0.33665 -0.32718 -0.32295 -0.31498 -0.30878 -0.30240 -0.29823 -0.28164 -0.27714 -0.27412 -0.23898 -0.22307 -0.22119 -0.22025 -0.20718</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.05738 -0.04247 -0.04087 -0.02741 -0.02366 0.03487 0.08860 0.08913 0.09372 0.10099 0.10919 0.11061 0.11464 0.11733 0.12554 0.12911 0.13395 0.13658 0.14201 0.14672 0.14922 0.17465 0.18289 0.18679 0.19094 0.19401 0.20055 0.20225 0.20530 0.22345 0.22538 0.23048 0.24227 0.24981 0.26429 0.26784 0.27381 0.28088 0.28560 0.29338 0.30463 0.30560 0.31927 0.32366 0.32632 0.33081 0.34543 0.35029 0.35656 0.36660 0.36768 0.37025 0.37321 0.37625 0.38009 0.38377 0.39932 0.41170 0.41244 0.41619 0.42039 0.42498 0.43974 0.45244 0.46000 0.47084 0.47587 0.47851 0.48300 0.48852 0.49167 0.50210 0.51585 0.53394 0.54011 0.54585 0.54983 0.57409 0.58534 0.59969 0.60665 0.61404 0.62878 0.63566 0.63622 0.65506 0.66577 0.67351 0.68561 0.70759 0.71548 0.72990 0.74346 0.75644 0.76302 0.77787 0.80985 0.83182 0.84941 0.85413 0.87433 0.91850 0.92953 0.93358 0.93830 0.93997 0.94189 0.96035 1.00857 1.02525 1.03001 1.04500 1.07929 1.08904 1.11139 1.12861 1.13224 1.14874 1.18843 1.19935 1.20852 1.22703 1.26881 1.29214 1.30327 1.32325 1.35061 1.38842 1.48413 1.49024 1.60447 1.65509 1.70860 22.27482 22.40298 22.43546 22.52101 22.56543 22.58159 22.59600 22.60414 22.65974 22.66953 22.70274 22.70758 22.70787 22.71232 22.75469 22.80551 22.81646 41.46282 41.53034</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="218">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="218">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="218">-18.81274 -18.77017 -10.03888 -9.93212 -9.92501 -9.91883 -9.91173 -9.91096 -9.90991 -9.90949 -9.90598 -9.90579 -9.90536 -9.90521 -9.90386 -9.90377 -9.90354 -9.90315 -9.90303 -1.01868 -0.93852 -0.81874 -0.77195 -0.74888 -0.71433 -0.69086 -0.67401 -0.66816 -0.65066 -0.60413 -0.57968 -0.54345 -0.53875 -0.53794 -0.52944 -0.48194 -0.47269 -0.45749 -0.44355 -0.43353 -0.41560 -0.40795 -0.40229 -0.39457 -0.39445 -0.37983 -0.37061 -0.36978 -0.36199 -0.35974 -0.34159 -0.33665 -0.32718 -0.32295 -0.31498 -0.30878 -0.30240 -0.29823 -0.28164 -0.27714 -0.27412 -0.23898 -0.22307 -0.22119 -0.22025 -0.20718 -0.05738 -0.04247 -0.04087 -0.02741 -0.02366 0.03487 0.08860 0.08913 0.09372 0.10099 0.10919 0.11061 0.11464 0.11733 0.12554 0.12911 0.13395 0.13658 0.14201 0.14672 0.14922 0.17465 0.18289 0.18679 0.19094 0.19401 0.20055 0.20225 0.20530 0.22345 0.22538 0.23048 0.24227 0.24981 0.26429 0.26784 0.27381 0.28088 0.28560 0.29338 0.30463 0.30560 0.31927 0.32366 0.32632 0.33081 0.34543 0.35029 0.35656 0.36660 0.36768 0.37025 0.37321 0.37625 0.38009 0.38377 0.39932 0.41170 0.41244 0.41619 0.42039 0.42498 0.43974 0.45244 0.46000 0.47084 0.47587 0.47851 0.48300 0.48852 0.49167 0.50210 0.51585 0.53394 0.54011 0.54585 0.54983 0.57409 0.58534 0.59969 0.60665 0.61404 0.62878 0.63566 0.63622 0.65506 0.66577 0.67351 0.68561 0.70759 0.71548 0.72990 0.74346 0.75644 0.76302 0.77787 0.80985 0.83182 0.84941 0.85413 0.87433 0.91850 0.92953 0.93358 0.93830 0.93997 0.94189 0.96035 1.00857 1.02525 1.03001 1.04500 1.07929 1.08904 1.11139 1.12861 1.13224 1.14874 1.18843 1.19935 1.20852 1.22703 1.26881 1.29214 1.30327 1.32325 1.35061 1.38842 1.48413 1.49024 1.60447 1.65509 1.70860 22.27482 22.40298 22.43546 22.52101 22.56543 22.58159 22.59600 22.60414 22.65974 22.66953 22.70274 22.70758 22.70787 22.71232 22.75469 22.80551 22.81646 41.46282 41.53034</array>
                        <matrix cols="218"
                                dataType="xsd:double"
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.61410375e-01 -1.11230117e-01 -2.84301781e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9186 -0.2827 -0.7226</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2025</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.5737 -105.8242 -103.4418</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.5931 -8.3851 7.8286</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.2938 -0.5443 1.8381 1.5931 -8.3851 7.8286</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-31.2175 -4.8583 -7.9250 33.5265 12.4080 -38.4990 -4.6759 7.5060 -0.1787 6.7075</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2947.4967 -1680.5418 -852.2535 -45.7091 -69.7687 -11.7140 39.4493 -10.6085 24.8858 -730.5647 -634.2702 -437.2074 79.2048 -54.7598 19.5109</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">-805.6269376</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.415E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.41E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.9618791,-0.4047,1.3665791,1.1844177,-6.234089,5.8203948</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3614104 -0.1112301 -0.2843018</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="1.93234943"
                        y3="-2.95837217"
                        z3="-0.97668416">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000024449 -0.000033456 -0.000077906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000022442 0.000007191 0.000011003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000050479 -0.000030490 0.000041521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007113 -0.000073511 0.000013950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000092873 0.000045857 -0.000029923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003410 0.000043886 0.000026478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000026071 0.000001899 -0.000021773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007466 -0.000004314 -0.000026132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000028853 0.000016679 0.000016128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000018949 0.000043846 0.000005048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017479 0.000011552 0.000079058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000036754 0.000009380 0.000004853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000027918 -0.000014973 0.000018963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000034526 -0.000006123 -0.000006059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000027648 -0.000026409 -0.000004735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000015798 0.000008437 0.000014919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000010646 0.000017836 0.000018482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009802 -0.000004382 -0.000027780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000015118 -0.000001147 -0.000018362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006097 0.000006020 -0.000007573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004588 0.000005815 -0.000000481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000016735 -0.000004028 -0.000015712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002256 0.000000609 -0.000012924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004056 -0.000011728 -0.000010164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005158 -0.000006894 -0.000010259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000012376 -0.000001058 -0.000006031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000010463 0.000001511 0.000004725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004764 0.000006400 0.000010336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000008277 -0.000004298 -0.000015152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000021 -0.000006745 -0.000003981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002800 0.000006246 0.000003304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005606 0.000002617 0.000014772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000024590 -0.000006228 0.000011405</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.73535045"
                        y3="-2.20220422"
                        z3="1.06126982"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.00876773"
                        y3="-0.7590616"
                        z3="-0.79517117"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.36711157"
                        y3="0.45576028"
                        z3="1.49934734"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.37574336"
                        y3="-1.74067056"
                        z3="0.40493981"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.17065593"
                        y3="-1.00280868"
                        z3="1.76451023"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.44437937"
                        y3="-0.35782818"
                        z3="-0.55763225"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.87863467"
                        y3="0.48290735"
                        z3="-0.62327077"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6492008"
                        y3="0.30620876"
                        z3="0.68310976"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.67140409"
                        y3="1.1449097"
                        z3="0.61797843"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.78869109"
                        y3="-2.2864997"
                        z3="0.25061752"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.52641922"
                        y3="-0.59662714"
                        z3="-1.42539748"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.81811822"
                        y3="0.9770325"
                        z3="-1.54756669"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.93787128"
                        y3="0.73276977"
                        z3="1.05411292"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.40623035"
                        y3="2.30291778"
                        z3="0.93365307"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.82445832"
                        y3="-0.16398453"
                        z3="-1.05389355"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.55384372"
                        y3="2.14655503"
                        z3="-1.23225943"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.02871997"
                        y3="0.49728421"
                        z3="0.17942519"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.34869581"
                        y3="2.80570812"
                        z3="0.00204209"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.16451292"
                        y3="-1.26506469"
                        z3="-1.7605913"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.53096854"
                        y3="0.98598031"
                        z3="2.45278904"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.30486829"
                        y3="-2.60897899"
                        z3="0.3209191"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.12926261"
                        y3="-0.9512401"
                        z3="2.30861336"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.55428115"
                        y3="-1.54949692"
                        z3="2.39209855"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.36665223"
                        y3="-1.10944092"
                        z3="-2.38122209"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.97594079"
                        y3="0.46450166"
                        z3="-2.50371698"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.09727681"
                        y3="1.24629399"
                        z3="2.00970536"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.25053948"
                        y3="2.813242"
                        z3="1.89142088"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.67229851"
                        y3="-0.33967388"
                        z3="-1.72545559"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.28333585"
                        y3="2.54298071"
                        z3="-1.94743223"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.03441146"
                        y3="0.83159854"
                        z3="0.45832948"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.9210282"
                        y3="3.70988014"
                        z3="0.23830093"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.86201284"
                        y3="-3.30718056"
                        z3="-1.04649019"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14O2/c18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14/h1-8,14-16,18H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,9,10,7,8,4,5,3,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,19.1/rA:33OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s2s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s3;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s1;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000224849</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H14O2)]</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="1.93235"
                        y3="-2.95837"
                        z3="-0.97668"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.73535"
                        y3="-2.2022"
                        z3="1.06127"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.00877"
                        y3="-0.75906"
                        z3="-0.79517"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.36711"
                        y3="0.45576"
                        z3="1.49935"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.37574"
                        y3="-1.74067"
                        z3="0.40494"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.17066"
                        y3="-1.00281"
                        z3="1.76451"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.44438"
                        y3="-0.35783"
                        z3="-0.55763"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.87864"
                        y3="0.48291"
                        z3="-0.62327"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6492"
                        y3="0.30621"
                        z3="0.68311"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.6714"
                        y3="1.14491"
                        z3="0.61798"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.78869"
                        y3="-2.2865"
                        z3="0.25062"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.52642"
                        y3="-0.59663"
                        z3="-1.4254"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.81812"
                        y3="0.97703"
                        z3="-1.54757"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.93787"
                        y3="0.73277"
                        z3="1.05411"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.40623"
                        y3="2.30292"
                        z3="0.93365"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.82446"
                        y3="-0.16399"
                        z3="-1.05389"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.55384"
                        y3="2.14656"
                        z3="-1.23226"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.02872"
                        y3="0.49728"
                        z3="0.17943"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.3487"
                        y3="2.80571"
                        z3="0.00204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.16451"
                        y3="-1.26507"
                        z3="-1.76059"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.53097"
                        y3="0.98598"
                        z3="2.45279"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.30487"
                        y3="-2.60898"
                        z3="0.32092"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.12926"
                        y3="-0.95124"
                        z3="2.30861"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.55428"
                        y3="-1.5495"
                        z3="2.3921"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.36665"
                        y3="-1.10944"
                        z3="-2.38122"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.97594"
                        y3="0.4645"
                        z3="-2.50372"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.09728"
                        y3="1.24629"
                        z3="2.0097"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.25054"
                        y3="2.81324"
                        z3="1.89142"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.6723"
                        y3="-0.33967"
                        z3="-1.72546"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.28334"
                        y3="2.54298"
                        z3="-1.94743"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.03441"
                        y3="0.8316"
                        z3="0.45833"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.92103"
                        y3="3.70988"
                        z3="0.2383"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.86201"
                        y3="-3.30718"
                        z3="-1.04649"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C17H14O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</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/C17H14O2/c18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14/h1-8,14-16,18H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,9,10,7,8,4,5,3,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,19.1/rA:33OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s2s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s3;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s1;/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-24844.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=000224849-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">000224849</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 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="33">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 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="33">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="33">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">0.000224 0.000054 0.022777 0.004363</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">-1.301037e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1379.7331751401</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">218</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="1.932349"
                                 y3="-2.958372"
                                 z3="-0.976684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.73535"
                                 y3="-2.202204"
                                 z3="1.06127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.008768"
                                 y3="-0.759062"
                                 z3="-0.795171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.367112"
                                 y3="0.45576"
                                 z3="1.499347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.375743"
                                 y3="-1.740671"
                                 z3="0.40494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.170656"
                                 y3="-1.002809"
                                 z3="1.76451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.444379"
                                 y3="-0.357828"
                                 z3="-0.557632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.878635"
                                 y3="0.482907"
                                 z3="-0.623271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.649201"
                                 y3="0.306209"
                                 z3="0.68311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.671404"
                                 y3="1.14491"
                                 z3="0.617978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.788691"
                                 y3="-2.2865"
                                 z3="0.250618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.526419"
                                 y3="-0.596627"
                                 z3="-1.425397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.818118"
                                 y3="0.977033"
                                 z3="-1.547567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.937871"
                                 y3="0.73277"
                                 z3="1.054113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.40623"
                                 y3="2.302918"
                                 z3="0.933653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.824458"
                                 y3="-0.163985"
                                 z3="-1.053894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.553844"
                                 y3="2.146555"
                                 z3="-1.232259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.02872"
                                 y3="0.497284"
                                 z3="0.179425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.348696"
                                 y3="2.805708"
                                 z3="0.002042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.164513"
                                 y3="-1.265065"
                                 z3="-1.760591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.530969"
                                 y3="0.98598"
                                 z3="2.452789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.304868"
                                 y3="-2.608979"
                                 z3="0.320919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.129263"
                                 y3="-0.95124"
                                 z3="2.308613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.554281"
                                 y3="-1.549497"
                                 z3="2.392099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.366652"
                                 y3="-1.109441"
                                 z3="-2.381222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.975941"
                                 y3="0.464502"
                                 z3="-2.503717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.097277"
                                 y3="1.246294"
                                 z3="2.009705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.250539"
                                 y3="2.813242"
                                 z3="1.891421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.672299"
                                 y3="-0.339674"
                                 z3="-1.725456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.283336"
                                 y3="2.542981"
                                 z3="-1.947432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.034411"
                                 y3="0.831599"
                                 z3="0.458329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.921028"
                                 y3="3.70988"
                                 z3="0.238301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.862013"
                                 y3="-3.307181"
                                 z3="-1.04649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C17H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O2/c18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14/h1-8,14-16,18H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,9,10,7,8,4,5,3,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,19.1/rA:33OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s2s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s3;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.317295 0.000000 2.927469 3.600456 0.000000 4.803597 4.108766 2.623336 0.000000 2.411369 2.492294 1.593265 2.563956 0.000000 3.800254 2.917319 2.576352 1.577000 1.560427 0.000000 4.282607 4.846927 1.526122 2.460405 2.480251 2.901152 0.000000 3.616299 3.673539 1.526010 2.461327 2.500883 2.900015 2.471343 0.000000 5.122490 5.065514 2.463530 1.527207 2.892662 2.488942 1.422089 2.850931 0.000000 4.579285 3.957215 2.461948 1.526517 2.908501 2.485554 2.849003 1.421932 2.468374 0.000000 1.406528 1.249170 2.568047 3.704970 1.522553 2.560814 3.850427 3.043271 4.327620 3.627376 0.000000 5.065550 6.037185 2.617392 3.784739 3.616838 4.196987 1.407427 3.661037 2.455693 4.175453 4.927968 0.000000 3.978237 4.213656 2.617990 3.785583 3.643987 4.195683 3.661381 1.407520 4.177107 2.456160 3.726256 4.622373 0.000000 6.439543 6.387453 3.785247 2.623694 4.185615 3.630405 2.453089 4.176334 1.407220 3.658817 5.665861 2.843336 5.426586 0.000000 5.622042 4.698826 3.783841 2.622355 4.206192 3.625575 4.174862 2.452511 3.658590 1.407339 4.655703 5.425699 2.843251 4.620724 0.000000 6.399640 7.187443 3.887760 4.342392 4.717608 4.960641 2.438981 4.766864 2.823120 4.972036 6.141194 1.417780 5.777915 2.456400 6.115231 0.000000 5.148966 4.919850 3.887296 4.341940 4.747112 4.957691 4.765799 2.438220 4.972032 2.823163 4.736703 5.776800 1.417213 6.114345 2.456144 6.786247 0.000000 6.986594 7.336043 4.339303 3.892466 4.945563 4.732603 2.820157 4.972591 2.439737 4.764757 6.449558 2.455403 6.115405 1.417915 5.776492 1.414240 6.931313 0.000000 5.861388 5.133288 4.338018 3.890988 4.972367 4.728103 4.970776 2.819131 4.763878 2.439454 5.128935 6.113936 2.454965 5.775094 1.417370 6.931227 1.414237 6.784668 0.000000 2.570417 3.930691 1.101059 3.724387 2.227183 3.534848 2.204251 2.204285 3.424928 3.423815 2.779612 2.792898 2.794064 4.640979 4.640185 4.198058 4.198475 4.944971 4.944565 0.000000 5.778160 4.771759 3.726356 1.103193 3.528518 2.218397 3.420932 3.420849 2.200976 2.199430 4.575970 4.639697 4.639088 2.795279 2.791924 4.946344 4.943944 4.200151 4.196432 4.827367 0.000000 2.609787 3.155394 2.183167 3.284082 1.106458 2.211303 2.671707 3.442664 3.230594 3.890120 2.119416 3.469073 4.567033 4.317125 5.237369 4.500624 5.761918 4.851388 6.038371 2.521727 4.185657 0.000000 3.932773 2.387528 3.305437 2.207645 2.194303 1.103465 3.897580 3.273459 3.455908 2.731616 2.540297 5.237613 4.366106 4.577252 3.543553 6.038673 4.915642 5.765106 4.574051 4.193763 2.555382 2.959013 0.000000 4.417800 3.608158 3.331742 2.202974 2.202338 1.103752 3.303523 3.908500 2.750116 3.451034 3.258624 4.401200 5.247152 3.560962 4.561992 4.948593 6.037981 4.599670 5.753908 4.224027 2.536310 2.339764 1.788631 0.000000 4.885968 6.251024 2.877663 4.637546 3.960035 4.861728 2.177381 4.019683 3.450932 4.827741 5.057561 1.096406 4.749806 3.939741 6.071839 2.186523 6.011065 3.449775 6.575929 2.610785 5.579264 3.714988 5.851581 5.124737 0.000000 3.748306 4.516321 2.878543 4.638372 3.985437 4.861051 4.020207 2.177268 4.829345 3.451051 3.897363 4.749738 1.096275 6.072534 3.939525 6.011789 2.186294 6.576951 3.449496 2.612453 5.578843 4.756779 5.087210 5.867472 4.620651 0.000000 7.203810 6.841871 4.640722 2.887769 4.853772 3.974666 3.449130 4.829410 2.177278 4.018724 6.280741 3.939818 6.073532 1.096482 4.749307 3.450119 6.576927 2.185984 6.010084 5.582233 2.617255 5.051007 4.773064 3.798618 5.036223 6.835182 0.000000 6.480927 5.296085 4.639087 2.885869 4.869601 3.967934 4.828678 3.448543 4.019169 2.177243 5.384163 6.074035 3.939600 4.751024 1.096353 6.579845 3.449703 6.013748 2.185351 5.581150 2.613004 5.855446 3.789470 4.747794 6.835714 5.035874 4.623075 0.000000 7.144201 8.130690 4.791002 5.437527 5.655449 6.006149 3.432726 5.718769 3.918862 6.020867 7.031315 2.181940 6.625019 3.447373 7.141615 1.095763 7.657788 2.177904 7.884925 4.924666 6.030398 5.330277 7.092662 5.947773 2.517653 6.741772 4.352863 7.622512 0.000000 5.747382 5.645295 4.791032 5.437145 5.686601 6.003325 5.718175 3.432185 6.021032 3.918944 5.512647 6.624418 2.181502 7.140697 3.447000 7.658121 1.095803 7.885085 2.177849 4.925767 6.027862 6.675576 5.912997 7.092758 6.741715 2.517699 7.619223 4.352252 8.464697 0.000000 8.059708 8.362816 5.434622 4.796734 5.990759 5.671321 3.916024 6.021259 3.433105 5.716640 7.504692 3.446488 7.141563 2.181790 6.623637 2.177612 7.884720 1.095887 7.656081 6.028965 4.927747 5.850217 6.677795 5.429609 4.352887 7.619286 2.516193 6.743979 2.504381 8.826179 0.000000 6.849763 5.971976 5.433302 4.794935 6.017869 5.665977 6.019679 3.914975 5.715752 3.432788 6.102369 7.140628 3.445894 6.622343 2.181208 7.885314 2.177465 7.656581 1.095860 6.028600 4.923400 7.095154 5.405798 6.661656 7.618879 4.352509 6.739965 2.515412 8.826882 2.504067 8.462974 0.000000 0.995397 2.383206 3.833677 5.573891 3.277521 4.522748 5.242392 4.298566 6.033171 5.233578 1.968832 6.043664 4.437937 7.373764 6.124825 7.388412 5.465594 7.966117 6.223369 3.457844 6.495268 3.519436 4.450797 5.156007 5.826706 4.139351 8.098617 6.977661 8.126066 5.934105 9.041432 7.133955 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H14O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.067662"
                                 y3="-2.790263"
                                 z3="-0.89208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.803806"
                                 y3="-1.927174"
                                 z3="1.12857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.013665"
                                 y3="-0.706715"
                                 z3="-0.792073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.456962"
                                 y3="0.55038"
                                 z3="1.461838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.427246"
                                 y3="-1.628529"
                                 z3="0.439878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.164901"
                                 y3="-0.864595"
                                 z3="1.774985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.463226"
                                 y3="-0.38712"
                                 z3="-0.57829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.805575"
                                 y3="0.590042"
                                 z3="-0.650639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.719707"
                                 y3="0.299665"
                                 z3="0.640267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.546807"
                                 y3="1.274667"
                                 z3="0.568467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.871891"
                                 y3="-2.092364"
                                 z3="0.313296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.520425"
                                 y3="-0.716323"
                                 z3="-1.447086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.722638"
                                 y3="1.112499"
                                 z3="-1.581845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.035252"
                                 y3="0.6584"
                                 z3="0.988001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.20757"
                                 y3="2.483742"
                                 z3="0.855053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.845692"
                                 y3="-0.352072"
                                 z3="-1.099111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.383611"
                                 y3="2.333106"
                                 z3="-1.295965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.101375"
                                 y3="0.331766"
                                 z3="0.112115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.127161"
                                 y3="3.014809"
                                 z3="-0.083702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.20897"
                                 y3="-1.230662"
                                 z3="-1.740581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.661703"
                                 y3="1.097645"
                                 z3="2.397581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.199082"
                                 y3="-2.538449"
                                 z3="0.376562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.113313"
                                 y3="-0.739204"
                                 z3="2.324918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.531956"
                                 y3="-1.435298"
                                 z3="2.412918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.320789"
                                 y3="-1.246539"
                                 z3="-2.385767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.92032"
                                 y3="0.582439"
                                 z3="-2.520875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.234568"
                                 y3="1.189339"
                                 z3="1.92643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.012133"
                                 y3="3.011778"
                                 z3="1.795783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.674837"
                                 y3="-0.598376"
                                 z3="-1.771828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.094903"
                                 y3="2.751577"
                                 z3="-2.016888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.128021"
                                 y3="0.612832"
                                 z3="0.372821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.641767"
                                 y3="3.958467"
                                 z3="0.129838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.017251"
                                 y3="-3.084209"
                                 z3="-0.94396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C17H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O2/c18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14/h1-8,14-16,18H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,14,15,12,13,6,9,10,7,8,4,5,3,11,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,17.3,19.1/rA:33OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s2s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s3;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5420385 0.3518206 0.2805023</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= 10153 NPrTT= 52444 LenC2= 9423 LenP2D= 31721.</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= 218 RedAO= T EigKep= 4.41D-04 NBF= 218</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218</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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33.</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">-805.325849095864</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.327556085097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001706989233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.503678216864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176122131767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.941062910516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.562615306348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.576901673571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.635838763055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.625349987882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048448314310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626872610393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001522622511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626937052749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064442356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626955641223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018588474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626958539884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002898661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626921515048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037024836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626922011013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000495965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626921753072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000257941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626922252327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000499255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626922276609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626922278392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626922278544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.626922278537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-805.626922279</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.015703494231e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.635440589196e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.648510142354e+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=290340040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      164164 IEndB=      164164 NGot=   939524096 MDV=   654435677</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   654435677 LenY=   654387712</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=  23871 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523544 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=290185672.</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= 23871 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 3.40D+02 9.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 7.23D+01 1.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 3.32D-01 6.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 1.07D-04 8.79D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 3.73D-08 1.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 5.00D-12 1.40D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 2.18D-15 4.39D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 486 with 102 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 174.59 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">209.895 15.634 153.819 -7.313 20.072 160.044</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">360.843 34.262 272.773 -14.592 74.194 350.274</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">PT2915.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 19:51:16 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.81274 -18.77017 -10.03888 -9.93211 -9.92501 -9.91883 -9.91173 -9.91096 -9.90989 -9.90948 -9.90599 -9.90579 -9.90537 -9.90522 -9.90385 -9.90377 -9.90354 -9.90314 -9.90303 -1.01869 -0.93852 -0.81874 -0.77196 -0.74888 -0.71433 -0.69086 -0.67401 -0.66816 -0.65066 -0.60413 -0.57968 -0.54346 -0.53875 -0.53794 -0.52944 -0.48194 -0.47269 -0.45749 -0.44355 -0.43353 -0.41560 -0.40795 -0.40230 -0.39457 -0.39444 -0.37983 -0.37061 -0.36978 -0.36198 -0.35974 -0.34159 -0.33665 -0.32718 -0.32295 -0.31498 -0.30878 -0.30240 -0.29822 -0.28164 -0.27714 -0.27412 -0.23898 -0.22307 -0.22119 -0.22024 -0.20718</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.05738 -0.04247 -0.04086 -0.02740 -0.02366 0.03487 0.08859 0.08914 0.09372 0.10098 0.10919 0.11060 0.11464 0.11733 0.12554 0.12911 0.13395 0.13658 0.14201 0.14673 0.14922 0.17465 0.18289 0.18679 0.19095 0.19402 0.20056 0.20227 0.20533 0.22345 0.22539 0.23047 0.24231 0.24983 0.26430 0.26784 0.27382 0.28087 0.28560 0.29338 0.30466 0.30561 0.31927 0.32369 0.32631 0.33082 0.34543 0.35029 0.35659 0.36661 0.36773 0.37027 0.37322 0.37625 0.38006 0.38377 0.39931 0.41171 0.41244 0.41618 0.42039 0.42499 0.43976 0.45247 0.46000 0.47085 0.47587 0.47851 0.48301 0.48852 0.49166 0.50210 0.51583 0.53395 0.54019 0.54584 0.54983 0.57410 0.58534 0.59966 0.60664 0.61404 0.62877 0.63568 0.63623 0.65505 0.66576 0.67351 0.68559 0.70759 0.71543 0.72990 0.74346 0.75649 0.76309 0.77787 0.80985 0.83181 0.84942 0.85411 0.87433 0.91850 0.92954 0.93357 0.93829 0.93996 0.94193 0.96035 1.00857 1.02524 1.03001 1.04500 1.07930 1.08906 1.11139 1.12862 1.13226 1.14878 1.18844 1.19935 1.20853 1.22703 1.26886 1.29216 1.30331 1.32326 1.35064 1.38843 1.48414 1.49024 1.60447 1.65510 1.70861 22.27482 22.40299 22.43546 22.52102 22.56544 22.58159 22.59600 22.60413 22.65974 22.66953 22.70274 22.70758 22.70788 22.71232 22.75469 22.80551 22.81647 41.46282 41.53034</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O 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="33">-0.424747 -0.219502 -0.614748 -0.570008 -0.181623 -0.492331 0.413432 0.383038 0.405725 0.410788 0.147031 -0.482173 -0.470943 -0.478282 -0.465617 -0.237179 -0.234914 -0.234333 -0.233434 0.283497 0.248989 0.281572 0.277405 0.236068 0.245540 0.244469 0.242206 0.241467 0.225222 0.224456 0.225129 0.224414 0.379386</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O 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="19">-0.045362 -0.219502 -0.331251 -0.321019 0.099949 0.021143 0.413432 0.383038 0.405725 0.410788 0.147031 -0.236633 -0.226473 -0.236077 -0.224150 -0.011957 -0.010458 -0.009204 -0.009020</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">-3.51278704e-01 -1.41141605e-01 -2.83726283e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.09894727e+02 1.56344939e+01 1.53818692e+02 -7.31280422e+00 2.00716901e+01 1.60044108e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.1024 -3.0024 -0.0005 -0.0005 0.0008 20.5529 42.0715 52.7786 66.8380</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">42.0539 52.7423 66.8258 119.5103 140.9360 160.3775 172.5507 273.1134 295.7483 321.0318 347.9079 370.5337 400.1185 422.7219 452.0124 500.0261 503.2221 516.1922 570.3816 573.5755 593.7304 604.9708 625.5879 643.5094 677.8466 727.1161 751.4288 755.9268 759.7010 767.7033 789.6004 813.0978 822.6057 848.1496 877.2230 883.2694 892.9786 914.5327 944.0625 947.3820 960.0757 984.1814 985.7172 1005.7472 1018.1934 1024.4647 1029.8338 1079.7288 1091.3328 1116.9207 1144.2301 1166.5842 1171.1871 1171.8925 1173.4512 1189.3940 1198.3377 1206.2854 1214.0761 1220.2775 1246.1539 1265.1820 1281.7101 1299.5475 1320.7814 1329.3572 1347.9257 1393.5796 1396.6705 1444.9046 1452.2702 1464.5273 1470.2607 1483.6685 1594.2415 1600.4330 1613.6002 1622.0767 1661.7416 3012.0765 3021.6099 3053.7927 3081.2704 3082.5603 3118.9586 3119.7232 3125.2299 3126.2312 3139.4565 3140.1954 3159.8126 3160.4230 3517.1332</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">8.8545 7.6967 5.0464 4.5306 3.9381 3.9026 5.0971 4.5791 5.1249 2.9767 4.1202 4.3227 4.3797 4.4437 3.3727 4.4914 4.6199 3.5656 3.9438 3.6093 2.8392 4.1097 1.9327 5.6616 3.8139 4.7791 2.2622 2.6303 1.8261 1.7676 3.5752 3.5982 2.6032 2.7343 1.3869 2.0913 3.4239 3.6700 1.4089 1.4415 3.1693 1.3205 1.3210 2.3443 3.0101 2.2206 2.7796 2.6686 2.0685 1.6838 1.1641 1.6967 1.0954 1.0759 2.8091 1.2258 1.4513 1.4432 1.8260 1.6725 1.5921 1.7568 1.7162 1.4273 1.5515 1.4159 1.7428 7.0316 6.3291 2.3896 2.4916 2.3551 1.2005 2.2924 6.2267 7.1630 6.9770 7.1676 8.8769 1.0717 1.0718 1.0874 1.0915 1.1013 1.0857 1.0855 1.0896 1.0895 1.0940 1.0942 1.1003 1.1003 1.0640</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0092 0.0126 0.0133 0.0381 0.0461 0.0591 0.0894 0.2012 0.2641 0.1807 0.2938 0.3497 0.4131 0.4679 0.4060 0.6616 0.6893 0.5598 0.7560 0.6996 0.5897 0.8862 0.4457 1.3813 1.0325 1.4887 0.7526 0.8856 0.6209 0.6138 1.3133 1.4016 1.0379 1.1589 0.6288 0.9613 1.6086 1.8085 0.7398 0.7623 1.7212 0.7536 0.7562 1.3972 1.8386 1.3731 1.7369 1.8330 1.4515 1.2376 0.8980 1.3605 0.8853 0.8705 2.2790 1.0217 1.2279 1.2373 1.5858 1.4673 1.4567 1.6569 1.6611 1.4202 1.5946 1.4742 1.8656 8.0458 7.2741 2.9394 3.0962 2.9762 1.5290 2.9732 9.3244 10.8099 10.7031 11.1114 14.4423 5.7287 5.7657 5.9747 6.1056 6.1657 6.2228 6.2247 6.2700 6.2736 6.3531 6.3570 6.4727 6.4753 7.7551</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.6399 0.5855 0.4008 0.2435 0.1186 0.1095 0.7480 0.3876 4.5696 0.3217 1.3151 0.0224 8.2561 3.4924 3.3031 2.1503 14.9739 2.1664 3.2068 70.8536 41.2695 6.6805 72.3082 1.5904 17.3740 6.8993 11.5765 21.4108 35.3724 71.4696 8.9935 0.8757 0.5685 4.0727 0.4102 2.9885 0.8116 14.8338 0.5756 3.6477 1.9394 0.0239 0.0853 10.1206 58.1025 7.6746 79.1745 143.1161 0.7244 2.5608 10.6789 1.4103 0.2694 0.4686 8.8571 1.3074 0.8591 2.6731 0.4359 3.7808 1.8455 10.6529 9.9854 0.8514 21.9936 0.4121 13.1688 0.1922 0.4239 11.3687 0.2425 36.1836 6.8919 14.6819 1.7815 0.0745 0.2407 0.1030 200.3897 10.0798 23.4502 31.8774 6.8297 14.7194 2.9352 4.6665 2.6918 2.6396 17.7337 42.7112 53.3862 21.4198 26.0640</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 8 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>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 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>
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                     </list>
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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               </property>
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                             dictRef="cc:zpe.thermalcorrener"
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.221094</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-805.364384</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-805.350184</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-805.349240</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-805.405828</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">173.656</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">59.297</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">119.100</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.451</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.063</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">171.879</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">43.586</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.912</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.791</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.891</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.545</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.876</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.408</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.676</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.576</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.690</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.682</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.441</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.633</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.533</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.962</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.421</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.883</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.811</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.859</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.871</scalar>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.375254e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.574325</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.137943</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000224849</scalar>
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               </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">-0.8929 -0.3587 -0.7212</array>
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