<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252722</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.82652"
                        y3="0.60815"
                        z3="0.80763"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.24734"
                        y3="-1.45308"
                        z3="0.11038"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.08067"
                        y3="-0.43974"
                        z3="-0.12815"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.16592"
                        y3="0.31144"
                        z3="-0.1454"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.01511"
                        y3="-1.82784"
                        z3="-0.32559"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.39071"
                        y3="0.15777"
                        z3="0.08158"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4034"
                        y3="-0.38086"
                        z3="-0.0222"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.55116"
                        y3="-0.59942"
                        z3="-0.2263"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.25159"
                        y3="-2.50957"
                        z3="-0.26108"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.40567"
                        y3="-1.82127"
                        z3="-0.05556"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.20838"
                        y3="-2.58884"
                        z3="-0.59274"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.61676"
                        y3="0.37314"
                        z3="0.06754"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.20341"
                        y3="1.71559"
                        z3="-0.37433"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.42694"
                        y3="-1.98486"
                        z3="-0.60146"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.58113"
                        y3="1.44526"
                        z3="0.66349"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.84255"
                        y3="-0.00957"
                        z3="-0.10481"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.60097"
                        y3="1.75284"
                        z3="-0.07314"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.38695"
                        y3="2.42271"
                        z3="-0.3332"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.83882"
                        y3="1.99091"
                        z3="0.80374"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.98463"
                        y3="1.26876"
                        z3="0.38629"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.91664"
                        y3="-0.3033"
                        z3="0.29802"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.16254"
                        y3="0.1038"
                        z3="1.07267"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.25797"
                        y3="-3.59611"
                        z3="-0.35842"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.3627"
                        y3="-2.34961"
                        z3="0.04316"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.10301"
                        y3="-3.65208"
                        z3="-0.80787"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.72342"
                        y3="2.24154"
                        z3="-0.61974"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.33159"
                        y3="-2.53643"
                        z3="-0.85455"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.71692"
                        y3="1.99489"
                        z3="1.03927"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.71566"
                        y3="-0.59265"
                        z3="-0.3953"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.52986"
                        y3="2.32651"
                        z3="0.00249"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.39808"
                        y3="3.49806"
                        z3="-0.50704"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.96739"
                        y3="2.97697"
                        z3="1.24788"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.96746"
                        y3="1.72758"
                        z3="0.47826"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.63682"
                        y3="-0.18001"
                        z3="0.12821"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.65284"
                        y3="0.96448"
                        z3="1.53879"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.10815"
                        y3="-0.75465"
                        z3="1.75038"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
               </bondArray>
               <formula concise="C20H14O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H14O2/c1-22-20(21)18-8-4-7-17-16(18)12-11-14-10-9-13-5-2-3-6-15(13)19(14)17/h2-12H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,16,15,13,17,14,11,9,10,8,5,6,7,4,12,3,21,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s5;s7s9;s5;s7;s4;s8s11;s6;s8;s12;s13s17;s15;s16s19;s1s2s12;s1;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11201.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=000252722.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">000252722</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">21 22 21 4 5 6 7 13 9 11 8 15 10 12 14 16 10 23 24 14 25 17 21 18 26 27 19 28 20 29 18 30 31 20 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.385 1.4524 1.211 1.4555 1.4036 1.4551 1.4233 1.4232 1.4399 1.4403 1.4194 1.4257 1.4408 1.4314 1.4407 1.4249 1.3594 1.0909 1.0976 1.3601 1.0899 1.387 1.4834 1.3793 1.0936 1.0893 1.3781 1.0909 1.3768 1.0894 1.4107 1.0944 1.0894 1.4173 1.0891 1.0885 1.0943 1.0947 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">21 4 4 5 3 3 7 3 3 9 3 3 8 4 4 10 6 6 14 5 5 10 7 7 9 5 5 14 7 7 17 4 4 18 8 8 11 6 6 19 8 8 20 12 12 18 13 13 17 15 15 20 16 16 19 1 1 2 1 1 1 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">22 5 6 6 7 13 13 9 11 11 8 15 15 10 12 12 14 16 16 10 23 23 9 24 24 14 25 25 17 21 21 18 26 26 11 27 27 19 28 28 20 29 29 18 30 30 17 31 31 20 32 32 19 33 33 2 12 12 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">116.2899 117.951 124.1162 117.9328 119.5104 122.2524 118.094 120.1988 120.6593 119.1419 119.0612 123.3624 117.4571 119.0542 119.0928 121.7854 119.9324 120.1073 119.8957 120.9229 118.2094 120.8527 120.5548 118.7185 120.6708 120.5875 118.162 121.2371 120.5309 120.8218 118.6442 121.5746 119.2287 119.1683 120.1742 118.4119 121.3786 121.3997 119.3258 119.2358 120.5511 118.8214 120.6229 120.0561 120.3169 119.6213 120.0323 120.6687 119.2975 120.4043 120.5125 119.0788 119.652 120.9762 119.3601 120.1592 109.4365 130.4043 109.3435 102.5135 109.844 112.165 110.6312 112.0276</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="93">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">22 22 21 21 21 5 5 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 7 7 3 3 11 11 3 3 9 9 3 3 15 15 3 3 8 8 4 4 12 12 4 4 10 10 6 6 16 16 6 6 14 14 5 5 23 23 5 5 25 25 7 7 21 21 7 7 17 17 4 4 26 26 6 6 28 28 8 8 29 29 12 12 30 30 15 15 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">21 21 22 22 22 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 8 8 8 8 15 15 15 15 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">2 12 34 35 36 7 13 7 13 9 11 9 11 8 15 8 15 10 12 10 12 18 26 18 26 10 23 10 23 14 25 14 25 14 16 14 16 19 28 19 28 9 24 9 24 17 21 17 21 11 27 11 27 20 29 20 29 7 24 7 24 8 27 8 27 18 30 18 30 1 2 1 2 17 31 17 31 20 32 20 32 19 33 19 33 13 31 13 31 16 33 16 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-0.7908 179.1886 -65.5445 175.2799 56.036 15.6241 -159.942 -164.3444 20.0895 -12.864 167.2214 167.1065 -12.8081 -165.4579 18.6191 14.5735 -161.3494 -7.8966 175.0402 167.8531 -9.2101 -177.2903 4.6651 7.0836 -170.961 2.295 -176.309 -177.7891 3.6069 2.8444 -175.8408 -177.0711 4.2437 -6.6394 176.2841 169.5235 -7.553 -177.8659 4.4165 6.1501 -171.5675 -2.8933 179.8066 174.0875 -3.2126 5.2323 -175.4186 -171.7474 7.6018 -3.5012 178.6309 173.5815 -4.2864 3.8861 -176.8896 -173.1914 6.0329 5.8395 -176.9135 -175.5936 1.6535 5.5341 -176.6625 -175.8215 1.9819 1.2618 -179.6068 -178.1014 1.0301 159.0129 -21.0104 -21.6259 158.3508 -0.6699 179.7703 177.3759 -2.184 -0.9378 179.8297 176.7818 -2.4507 1.5057 -179.7498 -177.7046 1.04 -3.595 175.9709 177.2675 -3.1666 -3.0014 178.2336 176.242 -2.523</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 11160 LenP2D= 36255.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 2.13D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 206</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.00071 0.00957 0.01514 0.01569 0.01632 0.01662 0.01709 0.01724 0.01735 0.01786 0.01830 0.01884 0.01913 0.01967 0.01983 0.01994 0.02033 0.02050 0.02067 0.02085 0.02100 0.02113 0.02124 0.02156 0.02169 0.02221 0.02251 0.02257 0.02259 0.04052 0.06166 0.10120 0.10646 0.14642 0.15125 0.15964 0.15976 0.15982 0.15994 0.15996 0.15996 0.15998 0.16002 0.16006 0.16070 0.16186 0.16301 0.21957 0.22005 0.22106 0.22396 0.22628 0.22812 0.23735 0.23964 0.24422 0.24621 0.24695 0.24935 0.25957 0.28525 0.29410 0.33373 0.33699 0.34267 0.34283 0.34288 0.34376 0.34459 0.34713 0.34752 0.34833 0.34871 0.34886 0.34893 0.34910 0.34934 0.34993 0.36198 0.36549 0.36802 0.37839 0.38606 0.39107 0.39374 0.39488 0.39709 0.40894 0.41380 0.42183 0.42763 0.43772 0.44966 0.47430 0.47693 0.48720 0.49117 0.50550 0.51527 0.59818 0.62595 0.88265</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.72554549D-09.</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">0.00016505 0.00000003</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000003 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">2.65830 2.79523 2.37902 2.77043 2.70791 2.77023 2.75112 2.70632 2.71758 2.72446 2.74131 2.71344 2.72821 2.74197 2.72353 2.70349 2.61458 2.07221 2.06125 2.61136 2.07127 2.66505 2.82684 2.64477 2.06352 2.07137 2.64720 2.06442 2.64160 2.07230 2.67321 2.06350 2.06896 2.69236 2.07038 2.06973 2.08456 2.07725 2.08465 2.00964 2.05322 2.17499 2.05498 2.09477 2.12706 2.05775 2.09109 2.10670 2.08539 2.07627 2.16570 2.03815 2.06924 2.07739 2.13481 2.09366 2.09560 2.09234 2.12891 2.06187 2.09200 2.09969 2.07062 2.11168 2.11020 2.06417 2.10861 2.09400 2.13093 2.05816 2.12465 2.08228 2.07421 2.09847 2.07224 2.11094 2.12598 2.08735 2.06762 2.11472 2.06776 2.10023 2.10389 2.07496 2.10351 2.09777 2.09410 2.09122 2.10445 2.08727 2.09122 2.07956 2.10472 2.09794 2.10230 1.94730 2.23356 1.92706 1.82730 1.92707 1.94054 1.90133 1.94006 0.00220 -3.13227 -1.04569 -3.13574 1.05795 0.25832 -2.79017 -2.88301 0.35168 -0.20216 2.94192 2.93919 -0.19992 -2.90323 0.32523 0.23863 -2.81610 -0.12819 3.07536 2.92395 -0.15568 -3.11484 0.09626 0.11796 -2.95413 0.01448 -3.09651 -3.12957 0.04263 0.02563 -3.09389 -3.11349 0.05018 -0.10994 3.09211 2.95108 -0.13006 -3.12306 0.09147 0.10366 -2.96499 -0.06366 3.12993 3.01382 -0.07578 0.08087 -3.07570 -2.99632 0.13029 -0.06734 3.13336 3.01392 -0.06857 0.06152 -3.11340 -3.01966 0.08860 0.12305 -3.07178 -3.04967 0.03869 0.11147 -3.09056 -3.05276 0.02840 0.03819 3.13636 -3.08905 0.00912 -3.14124 0.00814 -0.01433 3.13505 -0.00050 -3.12744 3.07190 -0.05504 -0.00607 -3.12409 3.06339 -0.05463 0.03960 3.13422 -3.06804 0.02658 -0.08002 3.04695 3.10571 -0.05051 -0.06804 3.12034 3.04992 -0.04488</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">0.00000 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00008 -0.00009 -0.00010 -0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00009 0.00003 -0.00006 0.00010 0.00007 0.00007 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00001 0.00001 0.00004 0.00010 0.00013 0.00000 0.00002 -0.00009 -0.00007 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 0.00006 0.00003 0.00003 -0.00041 -0.00045 -0.00039 -0.00042 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="196">2.65835 2.79524 2.37901 2.77042 2.70793 2.77023 2.75114 2.70632 2.71756 2.72445 2.74133 2.71344 2.72819 2.74199 2.72352 2.70348 2.61459 2.07221 2.06125 2.61136 2.07126 2.66508 2.82684 2.64476 2.06353 2.07137 2.64720 2.06442 2.64160 2.07230 2.67321 2.06348 2.06895 2.69234 2.07038 2.06973 2.08455 2.07724 2.08464 2.00962 2.05322 2.17500 2.05497 2.09479 2.12708 2.05771 2.09109 2.10670 2.08539 2.07628 2.16571 2.03813 2.06921 2.07741 2.13482 2.09364 2.09561 2.09236 2.12891 2.06188 2.09199 2.09971 2.07064 2.11164 2.11021 2.06418 2.10858 2.09398 2.13093 2.05818 2.12468 2.08227 2.07420 2.09848 2.07225 2.11091 2.12600 2.08736 2.06759 2.11473 2.06776 2.10022 2.10389 2.07495 2.10352 2.09778 2.09408 2.09124 2.10444 2.08725 2.09125 2.07955 2.10471 2.09797 2.10221 1.94734 2.23360 1.92706 1.82727 1.92705 1.94056 1.90134 1.94008 0.00219 -3.13231 -1.04545 -3.13551 1.05819 0.25827 -2.79025 -2.88303 0.35164 -0.20210 2.94197 2.93922 -0.19989 -2.90327 0.32519 0.23861 -2.81611 -0.12819 3.07527 2.92398 -0.15576 -3.11474 0.09636 0.11804 -2.95405 0.01446 -3.09653 -3.12957 0.04262 0.02562 -3.09392 -3.11351 0.05014 -0.10995 3.09207 2.95107 -0.13010 -3.12302 0.09150 0.10370 -2.96496 -0.06362 3.12996 3.01397 -0.07563 0.08089 -3.07568 -2.99641 0.13021 -0.06731 3.13338 3.01396 -0.06853 0.06153 -3.11338 -3.01967 0.08859 0.12301 -3.07181 -3.04970 0.03867 0.11146 -3.09056 -3.05276 0.02842 0.03822 3.13640 -3.08902 0.00917 -3.14158 0.00777 -0.01467 3.13468 -0.00053 -3.12749 3.07187 -0.05509 -0.00608 -3.12411 3.06338 -0.05465 0.03962 3.13425 -3.06803 0.02659 -0.08005 3.04694 3.10567 -0.05053 -0.06806 3.12031 3.04992 -0.04489</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">0.000027 0.000004 0.001184 0.000165</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">-7.137343e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">21 22 21 4 5 6 7 13 9 11 8 15 10 12 14 16 10 23 24 14 25 17 21 18 26 27 19 28 20 29 18 30 31 20 32 33 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4067 1.4792 1.2589 1.466 1.433 1.4659 1.4558 1.4321 1.4381 1.4417 1.4506 1.4359 1.4437 1.451 1.4412 1.4306 1.3836 1.0966 1.0908 1.3819 1.0961 1.4103 1.4959 1.3996 1.092 1.0961 1.4008 1.0924 1.3979 1.0966 1.4146 1.092 1.0948 1.4247 1.0956 1.0953 1.1031 1.0992 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">21 4 4 5 3 3 7 3 3 9 3 3 8 4 4 10 6 6 14 5 5 10 7 7 9 5 5 14 7 7 17 4 4 18 8 8 11 6 6 19 8 8 20 12 12 18 13 13 17 15 15 20 16 16 19 1 1 2 1 1 1 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">22 5 6 6 7 13 13 9 11 11 8 15 15 10 12 12 14 16 16 10 23 23 9 24 24 14 25 25 17 21 21 18 26 26 11 27 27 19 28 28 20 29 29 18 30 30 17 31 31 20 32 32 19 33 33 2 12 12 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">115.1439 117.6411 124.6175 117.7415 120.0212 121.8717 117.9004 119.8109 120.7052 119.4838 118.9615 124.0854 116.7777 118.5587 119.0256 122.3157 119.9577 120.0693 119.8824 121.9775 118.1363 119.8631 120.3034 118.6378 120.9903 120.9054 118.268 120.8143 119.9773 122.0934 117.924 121.7336 119.3057 118.8435 120.2333 118.7304 120.9478 121.8097 119.5964 118.4658 121.1643 118.4738 120.3342 120.5441 118.8862 120.5224 120.1936 119.9829 119.8181 120.5761 119.5919 119.8183 119.1499 120.5918 120.2033 120.4531 111.5721 127.9733 110.4124 104.6964 110.4131 111.1845 108.938 111.1573</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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">22 22 21 21 21 5 5 6 6 4 4 6 6 4 4 5 5 3 3 13 13 3 3 7 7 3 3 11 11 3 3 9 9 3 3 15 15 3 3 8 8 4 4 12 12 4 4 10 10 6 6 16 16 6 6 14 14 5 5 23 23 5 5 25 25 7 7 21 21 7 7 17 17 4 4 26 26 6 6 28 28 8 8 29 29 12 12 30 30 15 15 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">21 21 22 22 22 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 8 8 8 8 15 15 15 15 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">2 12 34 35 36 7 13 7 13 9 11 9 11 8 15 8 15 10 12 10 12 18 26 18 26 10 23 10 23 14 25 14 25 14 16 14 16 19 28 19 28 9 24 9 24 17 21 17 21 11 27 11 27 20 29 20 29 7 24 7 24 8 27 8 27 18 30 18 30 1 2 1 2 17 31 17 31 20 32 20 32 19 33 19 33 13 31 13 31 16 33 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">0.1262 -179.4657 -59.9137 -179.6646 60.6162 14.8006 -159.8652 -165.1842 20.15 -11.5827 168.5595 168.4031 -11.4547 -166.343 18.6342 13.6723 -161.3505 -7.3448 176.2053 167.53 -8.9199 -178.467 5.5152 6.7588 -169.2591 0.8295 -177.417 -179.3109 2.4425 1.4685 -177.2669 -178.3897 2.8749 -6.2989 177.1647 169.0846 -7.4517 -178.9381 5.2408 5.9395 -169.8816 -3.6473 179.3317 172.6794 -4.3417 4.6334 -176.2246 -171.6767 7.4653 -3.8581 179.5284 172.6847 -3.9288 3.525 -178.3847 -173.014 5.0763 7.05 -176.0 -174.733 2.217 6.3867 -177.076 -174.9102 1.6272 2.1879 179.7001 -176.9895 0.5228 -179.9801 0.4662 -0.8212 179.625 -0.0288 -179.1892 176.0069 -3.1536 -0.3476 -178.9969 175.5191 -3.1302 2.269 179.5777 -175.786 1.5227 -4.5845 174.5773 177.9441 -2.894 -3.8986 178.782 174.7477</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-4.826523"
                                 y3="0.608149"
                                 z3="0.807627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.247342"
                                 y3="-1.453077"
                                 z3="0.110383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.080666"
                                 y3="-0.439742"
                                 z3="-0.128151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.165923"
                                 y3="0.311436"
                                 z3="-0.145403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.015106"
                                 y3="-1.827839"
                                 z3="-0.325591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.390708"
                                 y3="0.157769"
                                 z3="0.081583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.4034"
                                 y3="-0.380861"
                                 z3="-0.022199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.551157"
                                 y3="-0.599419"
                                 z3="-0.226302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.25159"
                                 y3="-2.509573"
                                 z3="-0.261078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.405673"
                                 y3="-1.821271"
                                 z3="-0.055563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.208376"
                                 y3="-2.588842"
                                 z3="-0.592742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.616761"
                                 y3="0.373135"
                                 z3="0.06754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.203408"
                                 y3="1.715594"
                                 z3="-0.374332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.426938"
                                 y3="-1.984862"
                                 z3="-0.601462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.58113"
                                 y3="1.445259"
                                 z3="0.663488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.842545"
                                 y3="-0.009569"
                                 z3="-0.104806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.600967"
                                 y3="1.752842"
                                 z3="-0.07314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.386946"
                                 y3="2.422706"
                                 z3="-0.333199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.838818"
                                 y3="1.990911"
                                 z3="0.80374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.984634"
                                 y3="1.268762"
                                 z3="0.386291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.916641"
                                 y3="-0.303296"
                                 z3="0.298019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.162537"
                                 y3="0.103795"
                                 z3="1.07267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.25797"
                                 y3="-3.596105"
                                 z3="-0.358416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.362701"
                                 y3="-2.349608"
                                 z3="0.043155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.103005"
                                 y3="-3.652076"
                                 z3="-0.807869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.723424"
                                 y3="2.241544"
                                 z3="-0.619744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.331587"
                                 y3="-2.536432"
                                 z3="-0.854546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.716923"
                                 y3="1.994894"
                                 z3="1.039271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.715659"
                                 y3="-0.592652"
                                 z3="-0.3953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.529856"
                                 y3="2.326505"
                                 z3="0.002493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.398077"
                                 y3="3.498061"
                                 z3="-0.50704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.967385"
                                 y3="2.976969"
                                 z3="1.247882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.967459"
                                 y3="1.727581"
                                 z3="0.478263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.636816"
                                 y3="-0.180013"
                                 z3="0.128205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.652842"
                                 y3="0.964476"
                                 z3="1.538794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.108147"
                                 y3="-0.754649"
                                 z3="1.750381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                        </bondArray>
                        <formula concise="C20H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14O2/c1-22-20(21)18-8-4-7-17-16(18)12-11-14-10-9-13-5-2-3-6-15(13)19(14)17/h2-12H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,16,15,13,17,14,11,9,10,8,5,6,7,4,12,3,21,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s5;s7s9;s5;s7;s4;s8s11;s6;s8;s12;s13s17;s15;s16s19;s1s2s12;s1;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.251722 0.000000 6.071955 5.428758 0.000000 4.766288 4.453865 1.455524 0.000000 6.429841 5.293758 1.403600 2.450264 0.000000 7.267627 6.830766 1.455066 2.571283 2.449635 0.000000 3.658486 3.042241 2.487022 1.423307 2.834601 3.833556 0.000000 8.527177 7.852304 2.477591 3.827909 2.819650 1.419425 4.963573 0.000000 5.638469 4.149723 2.465112 2.824679 1.439945 3.770128 2.432107 4.255676 0.000000 4.283619 2.870224 2.845307 2.468500 2.435802 4.283447 1.440798 5.108056 1.359376 0.000000 7.853126 6.592469 2.471074 3.774787 1.440274 2.834049 4.271490 2.427992 2.483489 3.733507 0.000000 2.342223 2.448608 3.790782 2.460845 4.264891 5.012118 1.431366 6.251033 3.743264 2.509443 5.700108 0.000000 4.898638 5.160313 2.520898 1.423191 3.747408 3.060084 2.441127 4.413384 4.226959 3.749196 4.938884 2.796734 0.000000 8.765207 7.725548 2.848932 4.288313 2.432631 2.476124 5.122551 1.440704 3.731320 4.866097 1.360059 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3.826539 5.199543 6.327881 2.534746 7.492036 4.314261 2.955373 6.597955 1.483364 4.279728 7.587152 6.738846 8.773362 2.469101 3.772119 8.103474 9.039461 0.000000 1.452430 2.649117 7.362160 6.122597 7.563392 8.610643 4.907445 9.825360 6.599081 5.254193 8.949641 3.695316 6.340578 9.956065 8.855432 11.068475 4.088645 5.491820 10.181387 11.228877 2.410364 0.000000 6.317205 4.552739 3.436218 3.914425 2.179120 4.615264 3.429701 4.848405 1.090902 2.135176 2.674388 4.636831 5.312003 4.029109 5.875383 6.240418 5.846559 6.123831 7.024886 7.190717 4.965820 7.113451 0.000000 3.924686 2.088099 3.941283 3.455798 3.437702 5.374320 2.191003 6.173288 2.138910 1.097628 4.621292 2.734679 4.621981 5.836822 6.263170 7.577153 4.111009 4.885563 7.607722 8.197175 2.582069 4.638733 2.478892 0.000000 8.293232 6.782749 3.438936 4.614794 2.178063 3.922858 4.859321 3.428422 2.673651 4.028478 1.089885 6.264571 5.858274 2.138926 5.326943 4.611641 7.202799 7.021969 6.119937 5.826187 6.976636 9.271579 2.404027 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                             rows="248">1.13234 0.85934 0.94736 0.88180 1.00622 1.20444 1.23138 0.18288 0.39582 0.44020 1.13243 0.85923 0.96936 0.84815 1.27038 1.08778 1.06018 0.40734 0.21669 0.38168 1.17427 0.81364 0.74680 0.48632 0.91067 0.92701 0.78852 -0.10147 -0.04257 0.21873 1.17429 0.81370 0.74936 0.46137 0.92003 0.92305 0.78192 -0.20783 -0.06462 0.20390 1.17431 0.81378 0.75422 0.44964 0.92524 0.92565 0.77407 -0.03712 -0.39682 0.18879 1.17430 0.81371 0.74972 0.46387 0.91759 0.90672 0.80024 -0.15122 -0.01505 0.14134 1.17431 0.81369 0.75147 0.47834 0.91868 0.93030 0.77049 -0.19237 -0.06074 0.20791 1.17432 0.81378 0.75450 0.44250 0.92706 0.91032 0.78555 -0.26059 -0.11064 0.17754 1.17435 0.81390 0.75074 0.56418 0.92620 0.94400 0.76006 0.12285 0.18663 0.24635 1.17432 0.81390 0.74906 0.58566 0.97382 0.91278 0.75038 0.15196 0.08828 0.22149 1.17434 0.81393 0.75074 0.55567 0.92775 0.93553 0.77071 0.11207 0.18771 0.24017 1.17426 0.81377 0.74897 0.46356 0.89210 0.93218 0.81398 -0.06422 -0.07210 0.23029 1.17436 0.81388 0.75511 0.55471 0.95492 0.91770 0.75335 0.20034 0.07233 0.22437 1.17434 0.81393 0.75071 0.56382 0.95183 0.90698 0.77346 0.20733 0.10341 0.23742 1.17433 0.81391 0.75227 0.54688 0.95043 0.89035 0.79410 0.15296 0.12563 0.20632 1.17435 0.81396 0.75252 0.54916 0.92603 0.91883 0.78568 0.13547 0.15528 0.23376 1.17437 0.81393 0.75381 0.58096 0.95147 0.92791 0.74016 0.13014 0.07762 0.20406 1.17435 0.81408 0.75151 0.52640 0.92076 0.94348 0.76975 -0.04492 0.17306 0.24041 1.17437 0.81409 0.75350 0.52441 0.92262 0.91269 0.79066 -0.03170 0.18239 0.22639 1.17437 0.81410 0.75376 0.53013 0.93591 0.90755 0.78211 0.11800 0.03474 0.20038 1.17452 0.81370 0.80057 0.23731 0.88497 0.84887 0.75565 0.08266 0.09673 0.15006 1.17434 0.81430 0.75388 0.66080 0.71632 0.96185 0.96987 0.07733 0.17745 0.19735 0.51825 0.23726 0.50563 0.19641 0.51883 0.23428 0.51701 0.19635 0.51882 0.23877 0.51896 0.20187 0.51931 0.23561 0.51164 0.21400 0.51848 0.24378 0.51925 0.24663 0.51933 0.24661 0.51428 0.24766 0.51546 0.25368 0.51292 0.24631</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4762 1.4812 0.3448</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5936</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.2367 -114.7879 -130.5733</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.4953 -4.8099 2.1125</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.9626 1.4114 -14.3740 -6.4953 -4.8099 2.1125</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.3265 26.6741 -17.3055 27.4596 38.2717 17.0266 -17.5929 8.8920 -11.2939 18.1817</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6627.7780 -1699.6158 -330.1114 -120.7642 -35.5952 -39.7934 -79.0756 173.6057 -123.8666 -1623.8022 -1403.8812 -383.1981 10.1519 68.8701 17.0811</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.003193"
                                 y3="0.661778"
                                 z3="0.560619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.207517"
                                 y3="-1.511787"
                                 z3="0.597697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.106906"
                                 y3="-0.422738"
                                 z3="-0.103889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.154415"
                                 y3="0.322778"
                                 z3="-0.053172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.035069"
                                 y3="-1.83642"
                                 z3="-0.326894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.435229"
                                 y3="0.175951"
                                 z3="0.057697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.41551"
                                 y3="-0.388757"
                                 z3="0.097801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.604907"
                                 y3="-0.601034"
                                 z3="-0.306307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.232753"
                                 y3="-2.50994"
                                 z3="-0.242792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.406247"
                                 y3="-1.830991"
                                 z3="0.033287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.22253"
                                 y3="-2.594761"
                                 z3="-0.632541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.642869"
                                 y3="0.373956"
                                 z3="0.229026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.204623"
                                 y3="1.738957"
                                 z3="-0.260274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.460497"
                                 y3="-1.983261"
                                 z3="-0.688058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.671831"
                                 y3="1.460331"
                                 z3="0.654501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.908673"
                                 y3="-0.019083"
                                 z3="-0.215685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.615327"
                                 y3="1.779059"
                                 z3="0.111404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.405935"
                                 y3="2.452513"
                                 z3="-0.180031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.961103"
                                 y3="1.996849"
                                 z3="0.765256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.091282"
                                 y3="1.271482"
                                 z3="0.289438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.964928"
                                 y3="-0.283042"
                                 z3="0.470326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.346995"
                                 y3="0.096825"
                                 z3="0.811554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.249943"
                                 y3="-3.598291"
                                 z3="-0.375676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.348731"
                                 y3="-2.365896"
                                 z3="0.157273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.115383"
                                 y3="-3.665546"
                                 z3="-0.840631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.704593"
                                 y3="2.269155"
                                 z3="-0.551161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.356809"
                                 y3="-2.549303"
                                 z3="-0.966806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.838728"
                                 y3="2.011487"
                                 z3="1.096765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.772359"
                                 y3="-0.62093"
                                 z3="-0.522919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.550197"
                                 y3="2.334933"
                                 z3="0.208297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.413374"
                                 y3="3.532997"
                                 z3="-0.356621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.101702"
                                 y3="2.973153"
                                 z3="1.242122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.09442"
                                 y3="1.70527"
                                 z3="0.361015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.631775"
                                 y3="-0.593668"
                                 z3="-0.000204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.014823"
                                 y3="0.96935"
                                 z3="0.843459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.361464"
                                 y3="-0.450873"
                                 z3="1.769027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                        </bondArray>
                        <formula concise="C20H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14O2/c1-22-20(21)18-8-4-7-17-16(18)12-11-14-10-9-13-5-2-3-6-15(13)19(14)17/h2-12H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,16,15,13,17,14,11,9,10,8,5,6,7,4,12,3,21,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s5;s7s9;s5;s7;s4;s8s11;s6;s8;s12;s13s17;s15;s16s19;s1s2s12;s1;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.314922 0.000000 6.241078 5.470040 0.000000 4.899215 4.496320 1.466048 0.000000 6.594641 5.333382 1.432965 2.480309 0.000000 7.471217 6.875037 1.465941 2.596172 2.481531 0.000000 3.766868 3.050638 2.530695 1.455828 2.877748 3.892133 0.000000 8.743320 7.917112 2.512523 3.879434 2.851433 1.450638 5.041126 0.000000 5.784667 4.183477 2.484027 2.840138 1.438080 3.797688 2.452415 4.286676 0.000000 4.407947 2.875336 2.884082 2.492645 2.467749 4.334207 1.443706 5.171053 1.383575 0.000000 8.014971 6.635648 2.498355 3.807568 1.441723 2.863305 4.316850 2.447926 2.487471 3.767585 0.000000 2.400817 2.477916 3.847904 2.504927 4.326898 5.084845 1.450987 6.346014 3.787893 2.535614 5.764347 0.000000 4.986026 5.227486 2.533276 1.432123 3.784785 3.084301 2.474193 4.471040 4.249027 3.778175 4.981041 2.836845 0.000000 8.954858 7.789344 2.883726 4.334568 2.456563 2.503901 5.189938 1.441229 3.757093 4.922268 1.381874 6.606708 5.241279 0.000000 7.717026 7.494140 2.563220 3.127698 3.809290 1.435893 4.520553 2.458253 5.000479 5.277256 4.278098 5.441257 3.031242 3.779257 0.000000 9.965506 9.273331 3.824770 5.077217 4.280173 2.496137 6.342730 1.430623 5.713087 6.574436 3.744763 7.574829 5.407262 2.485628 2.819460 0.000000 2.674325 3.687983 4.330043 2.864250 5.156470 5.299147 2.477735 6.673128 4.919108 3.807944 6.564192 1.410286 2.439518 7.190954 5.324526 7.742795 0.000000 4.086020 4.916238 3.819323 2.473492 4.937106 4.471441 2.854837 5.869295 5.099631 4.288812 6.232615 2.453107 1.399554 6.604266 4.278906 6.781174 1.414604 0.000000 9.065478 8.891847 3.841387 4.517724 4.944534 2.478830 5.919846 2.832687 6.238248 6.632992 5.104836 6.821567 4.297847 4.266615 1.400836 2.433950 6.612442 5.468664 0.000000 10.116507 9.711296 4.347452 5.341793 5.147017 2.882448 6.717995 2.463846 6.551928 7.204779 4.901797 7.786289 5.344841 3.769391 2.454115 1.397874 7.725358 6.620352 1.424733 0.000000 1.406710 1.258923 5.106146 3.893723 5.296085 6.429848 2.578659 7.616212 4.404173 3.022250 6.696641 1.495898 4.331530 7.705162 6.864389 8.903992 2.490484 3.801930 8.252687 9.190441 0.000000 1.479170 2.685282 7.527856 6.256745 7.715463 8.814875 5.006473 10.038774 6.729846 5.360332 9.097627 3.759879 6.447802 10.137184 9.122666 11.303040 4.152766 5.562965 10.481847 11.510282 2.436182 0.000000 6.451219 4.578575 3.463964 3.935469 2.181244 4.652189 3.447294 4.883465 1.096568 2.151195 2.680704 4.676592 5.338688 4.058727 5.931921 6.280736 5.894759 6.163345 7.095084 7.258494 5.050516 7.227548 0.000000 4.046687 2.092501 3.973096 3.476820 3.459026 5.418226 2.187125 6.226993 2.158278 1.090766 4.644632 2.756530 4.649878 5.882866 6.331926 7.636526 4.153773 4.921352 7.695270 8.282619 2.654878 4.741224 2.491534 0.000000 8.447684 6.832753 3.474999 4.656050 2.185567 3.958079 4.907668 3.448974 2.684507 4.065858 1.096066 6.332670 5.909982 2.159327 5.368395 4.635700 7.275280 7.089902 6.168328 5.874289 7.080262 9.407284 2.411528 4.755335 0.000000 6.033120 6.304301 2.758296 2.185010 4.124956 2.783400 3.461284 4.087758 4.879904 4.648486 5.095924 3.925044 1.091970 5.069200 2.444963 4.798215 3.420680 2.150740 3.523061 4.576571 5.418632 7.503392 5.947172 5.595388 6.106947 0.000000 10.012677 8.767655 3.978539 5.425377 3.457115 3.488421 6.254679 2.190289 4.646485 5.893129 2.160774 7.679255 6.300399 1.096120 4.641654 2.696433 8.276952 7.671140 4.880995 4.088520 8.743717 11.168526 4.761509 6.801577 2.507172 6.060444 0.000000 6.994359 7.015669 2.811154 2.854245 4.180797 2.191956 4.165234 3.451560 5.150607 5.140573 4.935112 4.849659 2.468018 4.666234 1.092442 3.907723 4.567665 3.514620 2.148159 3.431980 6.272138 8.411501 6.164434 6.130167 6.004893 2.017007 5.603558 0.000000 10.905591 10.082029 4.688424 6.019792 4.894666 3.479736 7.218355 2.178339 6.301444 7.301096 4.063165 8.507131 6.431357 2.688480 3.915512 1.096616 8.747318 7.816106 3.434065 2.169103 9.793643 12.213710 6.719708 8.334246 4.769078 5.834007 2.432990 5.002643 0.000000 2.243831 3.921857 5.421330 3.955815 6.221840 6.364685 3.462310 7.751145 5.889119 4.688505 7.637623 2.160811 3.430396 8.282517 6.299021 8.790542 1.091956 2.182312 7.539505 8.707047 2.663542 3.632509 6.814386 4.852208 8.318942 4.322539 9.367891 5.471244 9.807235 0.000000 4.687433 5.845323 4.697182 3.461584 5.901389 5.123784 3.947994 6.501991 6.158239 5.378145 7.130592 3.440084 2.165396 7.368416 4.691184 7.252958 2.177163 1.094845 5.701171 6.916819 4.664378 6.124747 7.225593 5.994657 8.031525 2.474050 8.406051 3.873434 8.301657 2.514061 0.000000 9.418388 9.464306 4.723625 5.178495 5.915915 3.464728 6.561368 3.926735 7.145403 7.408009 6.168251 7.298729 4.724920 5.357498 2.162975 3.424891 6.915408 5.712062 1.095600 2.186906 8.733213 10.845918 8.045991 8.443366 7.235720 3.905359 5.953315 2.463124 4.338651 7.747754 5.769356 0.000000 11.148351 10.795155 5.442412 6.413328 6.214001 3.977498 7.800851 3.458616 7.626643 8.298949 5.871026 8.839120 6.329698 4.652243 3.443871 2.170707 8.713635 7.556879 2.190769 1.095254 10.254550 12.553043 8.301892 9.375643 6.791343 5.495477 4.783700 4.329666 2.509236 9.666356 7.760319 2.520873 0.000000 2.131419 2.660350 7.741263 6.542085 7.773781 9.099793 5.221208 10.241261 6.684193 5.370124 9.099613 4.110987 6.842300 10.210684 9.550112 11.556752 4.666277 6.051526 10.931870 11.874037 2.725796 1.103101 7.063748 4.637895 9.308895 7.894403 11.203027 8.929704 12.415173 4.256325 6.662440 11.378626 12.937219 0.000000 2.054568 3.754651 8.294447 6.948899 8.604814 9.515797 5.809712 10.796607 7.699472 6.320949 10.010502 4.454884 6.941854 10.990713 9.700929 12.011183 4.532890 5.891259 11.024192 12.122540 3.318067 1.099232 8.253074 5.776429 10.376852 7.951341 12.040431 8.918272 12.957931 3.777814 6.276042 11.302712 13.138743 1.817007 0.000000 2.131465 2.671524 7.699685 6.515091 7.811615 8.983506 5.221046 10.181263 6.771136 5.428784 9.167810 4.108515 6.842523 10.239941 9.300284 11.451703 4.664103 6.065126 10.656186 11.675662 2.730967 1.103149 7.201159 4.729386 9.434054 7.919027 11.259199 8.588266 12.349558 4.254388 6.698746 11.021771 12.719296 1.795449 1.816752 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7178554 0.1559504 0.1304229</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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 11099 LenP2D= 35948.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 2.18D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-919.490827811256</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.591144108394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100316297138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.670865943852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079721835459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.092961658720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.577904285132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.738826940114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.645865281394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.788513872508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049686932395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.790349845768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001835973259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.790420409768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070564000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.790445353417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024943649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.790449385183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004031765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.790389651878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000059733305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.790389879955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000228077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.790389945023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.790390321945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000376921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.790390346740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.790390347509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.790390347661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.790390347685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.790390347667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-919.790390348</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.162339943160e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.369585474524e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.919566640439e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604236.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   939524096 MDV=   462638861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638861 LenY=   462576916</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.87358313e-01 5.82743717e-01 1.35663140e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003138215 0.018786757 0.004488212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013662968 -0.068540213 -0.012398145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000848397 0.013293350 0.001633848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011647013 0.003338186 0.000589758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001329741 -0.020387677 -0.002949550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011781332 0.005650018 0.000834408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007188578 -0.010282612 -0.001565851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012116925 -0.011731857 -0.004041879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017661233 -0.005366303 -0.004420180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022747938 0.001400062 0.006501706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015031282 -0.006835248 0.001919644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002234739 -0.011774994 -0.000032131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016081409 0.001271904 -0.000235520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015423952 0.008989055 -0.001920255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014442054 0.001401128 0.000140094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000529967 -0.011210867 -0.004342189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004821183 0.017058726 0.001523526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010187233 0.008871067 -0.001326005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011164490 0.008079017 0.003596030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006609465 0.012904003 0.002594216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012782474 0.054626345 0.007186994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002284064 0.004401683 0.002427786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000191711 -0.003382330 -0.000636556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003878771 0.002390810 -0.001185080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000377601 -0.004102367 -0.000363600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002096716 -0.000612680 -0.001625355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003802560 -0.002551461 -0.000710719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000799726 0.000107459 0.002071711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003611301 -0.003154675 -0.000467136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000549816 -0.002499379 -0.000042375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000683988 0.003489859 -0.001464787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000447878 0.003767068 0.002494363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004662999 0.001253064 0.000372172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006047181 -0.003217552 -0.002891248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006761403 -0.000773546 0.001655474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003299168 -0.004655800 0.002588619</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068540213</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011202624</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">-919.801764255994</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801774587430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010331436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801774579437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801774614210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801774648354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801774650832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801774650954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801774650951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-919.801774651</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.151669380578e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.328512879705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.899687937953e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604236.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   939524096 MDV=   462638861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638861 LenY=   462576916</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-18.804401 -18.758596 -10.029822 -9.949482 -9.931626 -9.930700 -9.929651 -9.927136 -9.926563 -9.922106 -9.920917 -9.916837 -9.915978 -9.914019 -9.911339 -9.911119 -9.911020 -9.910584 -9.910402 -9.909551 -9.908667 -9.900035 -1.005788 -0.926213 -0.812766 -0.790784 -0.763515 -0.730642 -0.723262 -0.695350 -0.688492 -0.662260 -0.657183 -0.644746 -0.589192 -0.574850 -0.567609 -0.555478 -0.540219 -0.508473 -0.495360 -0.476807 -0.467544 -0.457538 -0.442180 -0.429672 -0.422086 -0.420337 -0.411803 -0.406720 -0.391550 -0.386271 -0.380116 -0.377446 -0.374648 -0.367006 -0.360704 -0.356163 -0.350327 -0.335460 -0.332260 -0.324787 -0.317159 -0.310721 -0.302646 -0.292150 -0.289280 -0.276136 -0.265250 -0.256207 -0.238787 -0.235518 -0.223759 -0.202083 -0.193793 -0.099066 -0.075045 -0.064142 -0.036029 -0.022414 0.012219 0.014413 0.043869 0.060608 0.093814 0.095253 0.103244 0.105777 0.107859 0.116329 0.121609 0.127491 0.136063 0.139981 0.145011 0.156011 0.163341 0.168421 0.173763 0.176642 0.178393 0.190829 0.199798 0.205981 0.208172 0.210114 0.216307 0.224364 0.225159 0.226638 0.233972 0.246023 0.249304 0.253367 0.265588 0.268896 0.272931 0.277422 0.285270 0.289145 0.297333 0.306314 0.307792 0.309377 0.323709 0.327417 0.329801 0.331109 0.335216 0.338956 0.341968 0.350517 0.356013 0.363502 0.367402 0.373961 0.379726 0.384461 0.385906 0.387645 0.388943 0.392689 0.397063 0.400390 0.407736 0.410792 0.422682 0.431130 0.437972 0.438089 0.449207 0.450283 0.465630 0.477665 0.482427 0.487612 0.499092 0.503638 0.507664 0.516720 0.528867 0.548551 0.556980 0.561046 0.572357 0.579319 0.592644 0.606327 0.611805 0.621062 0.627021 0.647254 0.652966 0.673606 0.688265 0.700615 0.705111 0.714695 0.727657 0.744122 0.748273 0.762393 0.781783 0.801632 0.821434 0.825229 0.836174 0.859725 0.878076 0.890939 0.912968 0.930595 0.935767 0.950289 0.967082 0.980827 0.987017 0.989786 0.996270 0.999534 1.017408 1.045726 1.046798 1.052571 1.074713 1.102099 1.108851 1.133522 1.156060 1.169872 1.185468 1.212439 1.219278 1.232036 1.256189 1.266221 1.286854 1.324598 1.346334 1.371710 1.419166 1.453642 1.485762 1.487838 1.690669 1.773901 22.243920 22.439842 22.477051 22.507313 22.512347 22.525436 22.569582 22.590734 22.605561 22.615363 22.643815 22.681550 22.686606 22.718427 22.728127 22.769351 22.774876 22.782530 22.787953 22.801061 41.513716 41.565457</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">29.116063 29.116795 15.956102 15.958531 15.953513 15.953872 15.953658 15.953317 15.953783 15.953503 15.953072 15.953273 15.953654 15.954826 15.955110 15.953380 15.955321 15.954638 15.953937 15.953893 15.953353 15.952869 2.478030 2.817423 1.469908 1.495694 1.511454 1.543666 1.588819 1.633120 1.634736 1.670033 1.657733 1.675762 1.547631 1.501149 1.560648 1.502881 1.443419 1.629718 1.514101 1.390582 1.334117 1.256839 1.379008 1.350572 1.287090 1.276690 1.878967 1.422365 1.529290 1.288409 1.412244 1.429033 1.246541 1.297903 1.322106 1.194750 1.415024 1.143264 1.443765 1.407152 1.590282 1.122340 1.956524 1.574150 1.500899 1.080932 1.180268 2.248680 1.193552 1.250251 2.456244 1.241885 1.289365 1.615308 1.457122 1.534250 1.467512 1.632256 1.645541 1.670993 2.045745 1.671109 1.152002 1.258837 1.651342 1.238322 1.239069 1.376370 1.194722 1.241688 1.214574 1.412450 1.686855 1.634548 1.424735 1.521065 1.118792 1.388728 1.645878 1.625881 1.274040 1.537125 1.107310 1.218000 1.671321 1.558806 1.314240 1.181277 1.204903 1.363853 1.228453 1.336348 1.468563 1.470137 1.550510 1.702757 1.634856 1.354768 1.753544 1.563371 1.444129 1.660200 2.011806 1.657485 1.585517 1.777359 1.762702 1.683746 1.776524 1.711516 2.056744 1.887309 2.015806 1.724067 1.413467 1.415535 1.912691 1.804478 1.915739 1.840046 1.685712 1.899823 1.883854 1.845411 2.154797 1.845401 1.900338 1.744972 2.151289 2.206733 2.310420 1.876458 1.924685 1.710627 2.186097 1.987474 2.029843 1.823049 2.179482 1.996695 2.466950 1.936970 1.884826 2.345090 2.145781 2.211120 2.201380 2.624079 2.221405 2.804578 3.486345 2.610148 2.461991 3.264365 2.472325 2.659104 2.105670 2.461339 2.150056 2.054931 2.195070 2.222775 2.514548 2.444259 2.715953 2.347822 2.319843 2.772296 2.772354 2.898330 2.920531 2.797190 2.900369 2.912528 2.899494 2.881066 2.938923 2.917480 2.930336 2.567400 2.913857 2.847022 2.674331 2.822048 2.888319 2.724252 2.787964 2.897036 2.808523 2.730693 3.055124 3.043641 3.020221 3.050555 3.172022 2.887070 2.913936 2.870530 2.922978 3.013556 2.900963 2.938400 5.083732 5.282022 57.413163 57.407408 57.407178 57.393076 57.403639 57.403324 57.400713 57.406679 57.405105 57.406616 57.411893 57.402364 57.404998 57.401928 57.405052 57.396517 57.391999 57.397462 57.381264 57.375038 105.848207 105.839567</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.151669380578D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4923.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T19:27:24.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.281775 -0.233227 0.078080 0.244831 0.428241 0.198793 0.207919 0.385657 -0.489264 -0.421662 -0.468629 0.067216 -0.421063 -0.483241 -0.407184 -0.445046 -0.354427 -0.268857 -0.269419 -0.251060 0.154966 -0.503482 0.244494 0.297955 0.246889 0.286642 0.242410 0.279175 0.245081 0.274367 0.237742 0.234124 0.234065 0.238059 0.230865 0.240765</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-9.93070 -9.92965 -9.92714 -9.92656 -9.92211 -9.92092 -9.91684 -9.91598 -9.91402 -9.91134 -9.91112 -9.91102 -9.91058 -9.91040 -9.90955 -9.90867 -9.90004 -1.00579 -0.92621 -0.81277 -0.79078 -0.76352 -0.73064 -0.72326 -0.69535 -0.68849 -0.66226 -0.65718 -0.64475 -0.58919 -0.57485 -0.56761 -0.55548 -0.54022 -0.50847 -0.49536 -0.47681 -0.46754 -0.45754 -0.44218 -0.42967 -0.42209 -0.42034 -0.41180 -0.40672 -0.39155 -0.38627 -0.38012 -0.37745 -0.37465 -0.36701 -0.36070 -0.35616 -0.35033 -0.33546 -0.33226 -0.32479 -0.31716 -0.31072 -0.30265 -0.29215 -0.28928 -0.27614 -0.26525 -0.25621 -0.23879 -0.23552 -0.22376 -0.20208 -0.19379</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.09907 -0.07504 -0.06414 -0.03603 -0.02241 0.01222 0.01441 0.04387 0.06061 0.09381 0.09525 0.10324 0.10578 0.10786 0.11633 0.12161 0.12749 0.13606 0.13998 0.14501 0.15601 0.16334 0.16842 0.17376 0.17664 0.17839 0.19083 0.19980 0.20598 0.20817 0.21011 0.21631 0.22436 0.22516 0.22664 0.23397 0.24602 0.24930 0.25337 0.26559 0.26890 0.27293 0.27742 0.28527 0.28915 0.29733 0.30631 0.30779 0.30938 0.32371 0.32742 0.32980 0.33111 0.33522 0.33896 0.34197 0.35052 0.35601 0.36350 0.36740 0.37396 0.37973 0.38446 0.38591 0.38764 0.38894 0.39269 0.39706 0.40039 0.40774 0.41079 0.42268 0.43113 0.43797 0.43809 0.44921 0.45028 0.46563 0.47767 0.48243 0.48761 0.49909 0.50364 0.50766 0.51672 0.52887 0.54855 0.55698 0.56105 0.57236 0.57932 0.59264 0.60633 0.61180 0.62106 0.62702 0.64725 0.65297 0.67361 0.68826 0.70061 0.70511 0.71470 0.72766 0.74412 0.74827 0.76239 0.78178 0.80163 0.82143 0.82523 0.83617 0.85973 0.87808 0.89094 0.91297 0.93059 0.93577 0.95029 0.96708 0.98083 0.98702 0.98979 0.99627 0.99953 1.01741 1.04573 1.04680 1.05257 1.07471 1.10210 1.10885 1.13352 1.15606 1.16987 1.18547 1.21244 1.21928 1.23204 1.25619 1.26622 1.28685 1.32460 1.34633 1.37171 1.41917 1.45364 1.48576 1.48784 1.69067 1.77390 22.24392 22.43984 22.47705 22.50731 22.51235 22.52544 22.56958 22.59073 22.60556 22.61536 22.64382 22.68155 22.68661 22.71843 22.72813 22.76935 22.77488 22.78253 22.78795 22.80106 41.51372 41.56546</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="248">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="248">-18.80440 -18.75860 -10.02982 -9.94948 -9.93163 -9.93070 -9.92965 -9.92714 -9.92656 -9.92211 -9.92092 -9.91684 -9.91598 -9.91402 -9.91134 -9.91112 -9.91102 -9.91058 -9.91040 -9.90955 -9.90867 -9.90004 -1.00579 -0.92621 -0.81277 -0.79078 -0.76352 -0.73064 -0.72326 -0.69535 -0.68849 -0.66226 -0.65718 -0.64475 -0.58919 -0.57485 -0.56761 -0.55548 -0.54022 -0.50847 -0.49536 -0.47681 -0.46754 -0.45754 -0.44218 -0.42967 -0.42209 -0.42034 -0.41180 -0.40672 -0.39155 -0.38627 -0.38012 -0.37745 -0.37465 -0.36701 -0.36070 -0.35616 -0.35033 -0.33546 -0.33226 -0.32479 -0.31716 -0.31072 -0.30265 -0.29215 -0.28928 -0.27614 -0.26525 -0.25621 -0.23879 -0.23552 -0.22376 -0.20208 -0.19379 -0.09907 -0.07504 -0.06414 -0.03603 -0.02241 0.01222 0.01441 0.04387 0.06061 0.09381 0.09525 0.10324 0.10578 0.10786 0.11633 0.12161 0.12749 0.13606 0.13998 0.14501 0.15601 0.16334 0.16842 0.17376 0.17664 0.17839 0.19083 0.19980 0.20598 0.20817 0.21011 0.21631 0.22436 0.22516 0.22664 0.23397 0.24602 0.24930 0.25337 0.26559 0.26890 0.27293 0.27742 0.28527 0.28915 0.29733 0.30631 0.30779 0.30938 0.32371 0.32742 0.32980 0.33111 0.33522 0.33896 0.34197 0.35052 0.35601 0.36350 0.36740 0.37396 0.37973 0.38446 0.38591 0.38764 0.38894 0.39269 0.39706 0.40039 0.40774 0.41079 0.42268 0.43113 0.43797 0.43809 0.44921 0.45028 0.46563 0.47767 0.48243 0.48761 0.49909 0.50364 0.50766 0.51672 0.52887 0.54855 0.55698 0.56105 0.57236 0.57932 0.59264 0.60633 0.61180 0.62106 0.62702 0.64725 0.65297 0.67361 0.68826 0.70061 0.70511 0.71470 0.72766 0.74412 0.74827 0.76239 0.78178 0.80163 0.82143 0.82523 0.83617 0.85973 0.87808 0.89094 0.91297 0.93059 0.93577 0.95029 0.96708 0.98083 0.98702 0.98979 0.99627 0.99953 1.01741 1.04573 1.04680 1.05257 1.07471 1.10210 1.10885 1.13352 1.15606 1.16987 1.18547 1.21244 1.21928 1.23204 1.25619 1.26622 1.28685 1.32460 1.34633 1.37171 1.41917 1.45364 1.48576 1.48784 1.69067 1.77390 22.24392 22.43984 22.47705 22.50731 22.51235 22.52544 22.56958 22.59073 22.60556 22.61536 22.64382 22.68155 22.68661 22.71843 22.72813 22.76935 22.77488 22.78253 22.78795 22.80106 41.51372 41.56546</array>
                        <matrix cols="248"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">1.13239 0.85930 0.94963 0.89582 0.97398 1.18428 1.25768 0.17537 0.39327 0.47323 1.13252 0.85916 0.97251 0.86730 1.29586 1.05554 1.02859 0.43878 0.22661 0.39236 1.17432 0.81369 0.74445 0.52288 0.90329 0.91403 0.78372 -0.11508 -0.03729 0.22331 1.17434 0.81374 0.74712 0.49792 0.90715 0.91529 0.77750 -0.20732 -0.06660 0.20825 1.17434 0.81381 0.75409 0.45712 0.92253 0.91469 0.77317 -0.05041 -0.39576 0.18839 1.17435 0.81375 0.74770 0.49707 0.90575 0.89659 0.79677 -0.15535 -0.01542 0.13893 1.17437 0.81374 0.75005 0.50546 0.90258 0.92449 0.76466 -0.20687 -0.06456 0.20930 1.17436 0.81382 0.75399 0.45688 0.91745 0.90447 0.78252 -0.25777 -0.11331 0.17336 1.17438 0.81392 0.75061 0.57768 0.91926 0.93840 0.75688 0.12054 0.18644 0.24594 1.17435 0.81392 0.75010 0.59807 0.96748 0.90920 0.74611 0.16114 0.09594 0.21586 1.17437 0.81396 0.75016 0.57027 0.91952 0.93111 0.76777 0.11794 0.18322 0.24205 1.17431 0.81382 0.74573 0.50179 0.87991 0.92147 0.81022 -0.07089 -0.07030 0.23668 1.17439 0.81390 0.75556 0.56743 0.94760 0.91303 0.74871 0.19982 0.07417 0.22846 1.17437 0.81396 0.75009 0.57928 0.94230 0.90281 0.77160 0.20909 0.10268 0.23868 1.17437 0.81394 0.75176 0.56125 0.94009 0.88158 0.79518 0.14742 0.13035 0.20981 1.17438 0.81399 0.75180 0.56645 0.91996 0.90999 0.78314 0.12669 0.15822 0.23698 1.17440 0.81394 0.75463 0.58969 0.95171 0.92221 0.73192 0.11748 0.08338 0.21223 1.17437 0.81410 0.75109 0.53635 0.91242 0.93906 0.76761 -0.03928 0.16642 0.23976 1.17440 0.81412 0.75363 0.53372 0.91277 0.90346 0.79067 -0.02507 0.17898 0.22333 1.17440 0.81413 0.75365 0.54162 0.93146 0.89641 0.77960 0.11855 0.04308 0.19908 1.17462 0.81374 0.79929 0.27675 0.86783 0.83524 0.73834 0.06437 0.08099 0.17378 1.17437 0.81431 0.75171 0.66917 0.70979 0.94804 0.97003 0.08531 0.17636 0.20126 0.51578 0.24402 0.50676 0.18528 0.51590 0.24057 0.51730 0.19603 0.51556 0.24506 0.51796 0.20648 0.51610 0.24264 0.51179 0.20676 0.51572 0.25027 0.51610 0.25409 0.51590 0.25295 0.50975 0.24849 0.51325 0.25587 0.50977 0.24841</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.294954 -0.269249 0.072693 0.232604 0.448035 0.199871 0.226781 0.394239 -0.484050 -0.432166 -0.470372 0.057256 -0.423083 -0.484856 -0.405762 -0.441595 -0.351601 -0.261901 -0.260009 -0.251989 0.175046 -0.500363 0.240206 0.307961 0.243534 0.286673 0.239374 0.275559 0.241259 0.281443 0.234007 0.229805 0.231143 0.241763 0.230877 0.241821</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.22090819e-01 5.99397347e-01 -6.68745525e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5645 1.5235 -0.1700</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6336</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.9692 -115.1698 -131.5617</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.3706 -2.4532 4.6021</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.9310 0.7304 -15.6615 -6.3706 -2.4532 4.6021</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-67.4549 25.4787 -26.4647 29.2558 35.0515 1.4190 -14.8734 9.3536 -17.5898 10.8759</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6681.8182 -1724.8591 -313.4407 -94.9925 58.3239 -47.5848 -69.9709 232.2981 -124.9919 -1685.1134 -1478.7798 -389.1345 51.5655 101.4308 13.1586</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-919.8017747</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.392E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.857E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.1008692,0.543039,-11.6439082,-4.7363574,-1.8238822,3.4215702</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2220908 0.5993973 -0.0668746</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="-5.00319335"
                        y3="0.66177813"
                        z3="0.56061902">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000017708 0.000007936 0.000007465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000013748 0.000027573 -0.000001355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003148 0.000007418 0.000000824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018568 -0.000005099 -0.000000317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003970 -0.000009127 0.000001386</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008351 -0.000000948 0.000000291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008001 -0.000001302 -0.000005167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011295 -0.000003338 0.000001230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005776 -0.000004059 0.000001218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000582 0.000010727 0.000003680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002025 0.000000427 0.000002740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011301 -0.000001682 -0.000000372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010572 -0.000000825 0.000000766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002989 -0.000001142 0.000003467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002132 -0.000007179 -0.000003367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003549 -0.000005945 -0.000000672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004921 0.000014269 -0.000003932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003556 0.000000272 -0.000003432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006968 0.000000705 -0.000000243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000756 0.000001964 0.000001971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000025590 -0.000028239 -0.000000083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000010114 -0.000001884 -0.000004318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003387 0.000000895 0.000003792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001960 -0.000000620 0.000000879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000107 -0.000002117 0.000003837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001849 -0.000000504 -0.000004053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002520 -0.000005279 0.000002801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002843 0.000001007 -0.000000624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000257 -0.000002888 0.000001732</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000006007 -0.000000902 -0.000002286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004620 -0.000000172 -0.000002127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000804 -0.000001858 -0.000002771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001352 -0.000005237 -0.000002526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001553 0.000004088 0.000002225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000002675 0.000005327 -0.000002859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001059 0.000007734 0.000000201</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.20751665"
                        y3="-1.51178724"
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                  <atom elementType="C"
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                        y3="-0.42273784"
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                        x3="-0.15441516"
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                  <atom elementType="C"
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                        x3="1.03506922"
                        y3="-1.83642014"
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                  <atom elementType="C"
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                        x3="2.43522918"
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                        x3="-1.41551025"
                        y3="-0.38875693"
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                        y3="-0.60103389"
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                        x3="-0.20462285"
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                        z3="-0.26027362"/>
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                        x3="3.46049669"
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                        z3="-0.68805784"/>
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                        x3="5.77235853"
                        y3="-0.62092951"
                        z3="-0.52291913"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.55019736"
                        y3="2.33493345"
                        z3="0.20829725"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.41337359"
                        y3="3.53299657"
                        z3="-0.3566211"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.1017025"
                        y3="2.97315291"
                        z3="1.2421224"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.09441973"
                        y3="1.70526952"
                        z3="0.36101498"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.63177541"
                        y3="-0.59366766"
                        z3="-0.00020449"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.01482266"
                        y3="0.96934956"
                        z3="0.84345852"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.36146437"
                        y3="-0.45087325"
                        z3="1.76902675"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H14O2/c1-22-20(21)18-8-4-7-17-16(18)12-11-14-10-9-13-5-2-3-6-15(13)19(14)17/h2-12H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,16,15,13,17,14,11,9,10,8,5,6,7,4,12,3,21,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s5;s7s9;s5;s7;s4;s8s11;s6;s8;s12;s13s17;s15;s16s19;s1s2s12;s1;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252722</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H14O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.00319"
                        y3="0.66178"
                        z3="0.56062"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.20752"
                        y3="-1.51179"
                        z3="0.5977"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.10691"
                        y3="-0.42274"
                        z3="-0.10389"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.15442"
                        y3="0.32278"
                        z3="-0.05317"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.03507"
                        y3="-1.83642"
                        z3="-0.32689"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.43523"
                        y3="0.17595"
                        z3="0.0577"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.41551"
                        y3="-0.38876"
                        z3="0.0978"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.60491"
                        y3="-0.60103"
                        z3="-0.30631"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.23275"
                        y3="-2.50994"
                        z3="-0.24279"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.40625"
                        y3="-1.83099"
                        z3="0.03329"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.22253"
                        y3="-2.59476"
                        z3="-0.63254"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.64287"
                        y3="0.37396"
                        z3="0.22903"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.20462"
                        y3="1.73896"
                        z3="-0.26027"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.4605"
                        y3="-1.98326"
                        z3="-0.68806"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.67183"
                        y3="1.46033"
                        z3="0.6545"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.90867"
                        y3="-0.01908"
                        z3="-0.21569"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.61533"
                        y3="1.77906"
                        z3="0.1114"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.40594"
                        y3="2.45251"
                        z3="-0.18003"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9611"
                        y3="1.99685"
                        z3="0.76526"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.09128"
                        y3="1.27148"
                        z3="0.28944"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.96493"
                        y3="-0.28304"
                        z3="0.47033"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.34699"
                        y3="0.09683"
                        z3="0.81155"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.24994"
                        y3="-3.59829"
                        z3="-0.37568"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.34873"
                        y3="-2.3659"
                        z3="0.15727"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.11538"
                        y3="-3.66555"
                        z3="-0.84063"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.70459"
                        y3="2.26916"
                        z3="-0.55116"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.35681"
                        y3="-2.5493"
                        z3="-0.96681"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.83873"
                        y3="2.01149"
                        z3="1.09676"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.77236"
                        y3="-0.62093"
                        z3="-0.52292"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.5502"
                        y3="2.33493"
                        z3="0.2083"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.41337"
                        y3="3.5330"
                        z3="-0.35662"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.1017"
                        y3="2.97315"
                        z3="1.24212"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.09442"
                        y3="1.70527"
                        z3="0.36102"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.63178"
                        y3="-0.59367"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.01482"
                        y3="0.96935"
                        z3="0.84346"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.36146"
                        y3="-0.45087"
                        z3="1.76903"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
               </bondArray>
               <formula concise="C20H14O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H14O2/c1-22-20(21)18-8-4-7-17-16(18)12-11-14-10-9-13-5-2-3-6-15(13)19(14)17/h2-12H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,16,15,13,17,14,11,9,10,8,5,6,7,4,12,3,21,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s5;s7s9;s5;s7;s4;s8s11;s6;s8;s12;s13s17;s15;s16s19;s1s2s12;s1;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11972.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=000252722-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">000252722</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000118 0.000029 0.160717 0.026718</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.247270e-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">1593.8562228175</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.003193"
                                 y3="0.661778"
                                 z3="0.560619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.207517"
                                 y3="-1.511787"
                                 z3="0.597697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.106906"
                                 y3="-0.422738"
                                 z3="-0.103889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.154415"
                                 y3="0.322778"
                                 z3="-0.053172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.035069"
                                 y3="-1.83642"
                                 z3="-0.326894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.435229"
                                 y3="0.175951"
                                 z3="0.057697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.41551"
                                 y3="-0.388757"
                                 z3="0.097801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.604907"
                                 y3="-0.601034"
                                 z3="-0.306307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.232753"
                                 y3="-2.50994"
                                 z3="-0.242792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.406247"
                                 y3="-1.830991"
                                 z3="0.033287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.22253"
                                 y3="-2.594761"
                                 z3="-0.632541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.642869"
                                 y3="0.373956"
                                 z3="0.229026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.204623"
                                 y3="1.738957"
                                 z3="-0.260274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.460497"
                                 y3="-1.983261"
                                 z3="-0.688058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.671831"
                                 y3="1.460331"
                                 z3="0.654501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.908673"
                                 y3="-0.019083"
                                 z3="-0.215685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.615327"
                                 y3="1.779059"
                                 z3="0.111404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.405935"
                                 y3="2.452513"
                                 z3="-0.180031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.961103"
                                 y3="1.996849"
                                 z3="0.765256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.091282"
                                 y3="1.271482"
                                 z3="0.289438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.964928"
                                 y3="-0.283042"
                                 z3="0.470326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.346995"
                                 y3="0.096825"
                                 z3="0.811554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.249943"
                                 y3="-3.598291"
                                 z3="-0.375676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.348731"
                                 y3="-2.365896"
                                 z3="0.157273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.115383"
                                 y3="-3.665546"
                                 z3="-0.840631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.704593"
                                 y3="2.269155"
                                 z3="-0.551161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.356809"
                                 y3="-2.549303"
                                 z3="-0.966806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.838728"
                                 y3="2.011487"
                                 z3="1.096765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.772359"
                                 y3="-0.62093"
                                 z3="-0.522919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.550197"
                                 y3="2.334933"
                                 z3="0.208297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.413374"
                                 y3="3.532997"
                                 z3="-0.356621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.101702"
                                 y3="2.973153"
                                 z3="1.242122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.09442"
                                 y3="1.70527"
                                 z3="0.361015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.631775"
                                 y3="-0.593668"
                                 z3="-0.000204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.014823"
                                 y3="0.96935"
                                 z3="0.843459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.361464"
                                 y3="-0.450873"
                                 z3="1.769027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                        </bondArray>
                        <formula concise="C20H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14O2/c1-22-20(21)18-8-4-7-17-16(18)12-11-14-10-9-13-5-2-3-6-15(13)19(14)17/h2-12H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,16,15,13,17,14,11,9,10,8,5,6,7,4,12,3,21,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s5;s7s9;s5;s7;s4;s8s11;s6;s8;s12;s13s17;s15;s16s19;s1s2s12;s1;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.314921 0.000000 6.241078 5.470040 0.000000 4.899215 4.496320 1.466048 0.000000 6.594640 5.333382 1.432965 2.480309 0.000000 7.471217 6.875037 1.465940 2.596171 2.481531 0.000000 3.766868 3.050639 2.530695 1.455828 2.877748 3.892132 0.000000 8.743320 7.917112 2.512523 3.879434 2.851433 1.450638 5.041126 0.000000 5.784666 4.183477 2.484027 2.840138 1.438080 3.797688 2.452414 4.286676 0.000000 4.407947 2.875337 2.884082 2.492645 2.467749 4.334207 1.443706 5.171052 1.383575 0.000000 8.014970 6.635648 2.498354 3.807567 1.441723 2.863305 4.316849 2.447926 2.487471 3.767585 0.000000 2.400818 2.477916 3.847904 2.504927 4.326897 5.084844 1.450986 6.346014 3.787892 2.535614 5.764346 0.000000 4.986026 5.227486 2.533277 1.432123 3.784785 3.084301 2.474193 4.471040 4.249026 3.778175 4.981041 2.836844 0.000000 8.954858 7.789345 2.883726 4.334569 2.456563 2.503901 5.189939 1.441228 3.757093 4.922268 1.381874 6.606708 5.241279 0.000000 7.717026 7.494140 2.563220 3.127698 3.809290 1.435893 4.520553 2.458253 5.000479 5.277256 4.278098 5.441257 3.031243 3.779257 0.000000 9.965506 9.273331 3.824770 5.077218 4.280174 2.496137 6.342730 1.430624 5.713087 6.574436 3.744763 7.574829 5.407263 2.485628 2.819459 0.000000 2.674325 3.687983 4.330044 2.864250 5.156470 5.299147 2.477735 6.673128 4.919108 3.807944 6.564192 1.410286 2.439518 7.190955 5.324526 7.742795 0.000000 4.086020 4.916238 3.819324 2.473493 4.937106 4.471442 2.854838 5.869296 5.099631 4.288812 6.232616 2.453107 1.399554 6.604267 4.278907 6.781175 1.414604 0.000000 9.065478 8.891848 3.841387 4.517724 4.944534 2.478831 5.919846 2.832688 6.238248 6.632992 5.104836 6.821567 4.297848 4.266615 1.400836 2.433951 6.612442 5.468665 0.000000 10.116506 9.711296 4.347452 5.341794 5.147017 2.882449 6.717995 2.463846 6.551929 7.204779 4.901797 7.786289 5.344841 3.769391 2.454115 1.397875 7.725358 6.620352 1.424733 0.000000 1.406710 1.258923 5.106147 3.893723 5.296085 6.429848 2.578659 7.616212 4.404173 3.022250 6.696641 1.495898 4.331530 7.705163 6.864389 8.903992 2.490484 3.801930 8.252688 9.190441 0.000000 1.479170 2.685281 7.527856 6.256745 7.715463 8.814875 5.006474 10.038774 6.729846 5.360333 9.097626 3.759879 6.447802 10.137184 9.122666 11.303040 4.152766 5.562965 10.481847 11.510283 2.436181 0.000000 6.451219 4.578575 3.463964 3.935469 2.181244 4.652189 3.447294 4.883465 1.096568 2.151195 2.680704 4.676591 5.338688 4.058728 5.931921 6.280736 5.894759 6.163345 7.095085 7.258495 5.050516 7.227547 0.000000 4.046686 2.092501 3.973096 3.476820 3.459027 5.418226 2.187125 6.226994 2.158278 1.090767 4.644633 2.756529 4.649878 5.882867 6.331926 7.636527 4.153773 4.921352 7.695271 8.282619 2.654878 4.741223 2.491534 0.000000 8.447684 6.832754 3.474999 4.656050 2.185568 3.958080 4.907668 3.448973 2.684507 4.065858 1.096067 6.332670 5.909983 2.159327 5.368395 4.635700 7.275281 7.089903 6.168328 5.874289 7.080263 9.407284 2.411529 4.755336 0.000000 6.033120 6.304302 2.758296 2.185011 4.124955 2.783399 3.461284 4.087757 4.879903 4.648486 5.095923 3.925044 1.091970 5.069200 2.444963 4.798215 3.420681 2.150741 3.523061 4.576571 5.418632 7.503393 5.947172 5.595388 6.106947 0.000000 10.012677 8.767656 3.978539 5.425377 3.457115 3.488422 6.254679 2.190289 4.646485 5.893129 2.160774 7.679254 6.300399 1.096120 4.641654 2.696433 8.276952 7.671141 4.880996 4.088520 8.743717 11.168526 4.761510 6.801578 2.507172 6.060444 0.000000 6.994358 7.015669 2.811154 2.854245 4.180797 2.191955 4.165233 3.451560 5.150607 5.140572 4.935111 4.849659 2.468018 4.666234 1.092443 3.907723 4.567665 3.514619 2.148159 3.431981 6.272138 8.411500 6.164433 6.130166 6.004893 2.017006 5.603558 0.000000 10.905591 10.082030 4.688424 6.019792 4.894666 3.479737 7.218356 2.178340 6.301444 7.301096 4.063165 8.507131 6.431358 2.688480 3.915513 1.096616 8.747319 7.816107 3.434066 2.169104 9.793644 12.213711 6.719708 8.334247 4.769078 5.834007 2.432990 5.002644 0.000000 2.243831 3.921856 5.421330 3.955815 6.221839 6.364684 3.462309 7.751144 5.889118 4.688504 7.637622 2.160811 3.430395 8.282517 6.299020 8.790542 1.091955 2.182311 7.539505 8.707047 2.663542 3.632510 6.814385 4.852207 8.318942 4.322539 9.367890 5.471243 9.807235 0.000000 4.687433 5.845323 4.697183 3.461584 5.901389 5.123784 3.947994 6.501991 6.158239 5.378145 7.130592 3.440084 2.165396 7.368417 4.691184 7.252959 2.177163 1.094845 5.701172 6.916820 4.664378 6.124747 7.225594 5.994657 8.031526 2.474051 8.406052 3.873434 8.301658 2.514061 0.000000 9.418387 9.464306 4.723624 5.178495 5.915914 3.464727 6.561367 3.926735 7.145403 7.408008 6.168251 7.298728 4.724920 5.357497 2.162975 3.424891 6.915408 5.712062 1.095600 2.186906 8.733212 10.845917 8.045990 8.443366 7.235720 3.905359 5.953315 2.463124 4.338652 7.747753 5.769356 0.000000 11.148351 10.795155 5.442412 6.413328 6.214002 3.977499 7.800851 3.458617 7.626644 8.298949 5.871027 8.839120 6.329698 4.652243 3.443871 2.170708 8.713635 7.556880 2.190769 1.095254 10.254551 12.553043 8.301892 9.375644 6.791344 5.495477 4.783701 4.329666 2.509237 9.666356 7.760319 2.520873 0.000000 2.131419 2.660349 7.741263 6.542085 7.773780 9.099793 5.221208 10.241260 6.684193 5.370124 9.099612 4.110987 6.842299 10.210684 9.550112 11.556752 4.666277 6.051525 10.931870 11.874036 2.725795 1.103101 7.063747 4.637894 9.308895 7.894403 11.203027 8.929703 12.415173 4.256325 6.662440 11.378625 12.937219 0.000000 2.054569 3.754651 8.294447 6.948899 8.604815 9.515797 5.809713 10.796607 7.699472 6.320950 10.010502 4.454885 6.941855 10.990714 9.700930 12.011184 4.532891 5.891259 11.024193 12.122541 3.318068 1.099232 8.253074 5.776429 10.376853 7.951342 12.040432 8.918272 12.957932 3.777814 6.276042 11.302711 13.138744 1.817008 0.000000 2.131465 2.671524 7.699685 6.515090 7.811615 8.983505 5.221045 10.181263 6.771135 5.428784 9.167810 4.108515 6.842522 10.239941 9.300284 11.451703 4.664103 6.065125 10.656185 11.675662 2.730966 1.103149 7.201158 4.729386 9.434054 7.919027 11.259199 8.588265 12.349559 4.254388 6.698746 11.021771 12.719296 1.795449 1.816752 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H14O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.920413"
                                 y3="-0.727521"
                                 z3="0.064368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.122444"
                                 y3="1.412693"
                                 z3="0.440651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.22208"
                                 y3="0.368439"
                                 z3="-0.076011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.042054"
                                 y3="-0.363187"
                                 z3="-0.20244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.168121"
                                 y3="1.799946"
                                 z3="-0.111549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.536204"
                                 y3="-0.26111"
                                 z3="0.084386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.308062"
                                 y3="0.335703"
                                 z3="-0.034472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.728304"
                                 y3="0.544555"
                                 z3="-0.100419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.100579"
                                 y3="2.470169"
                                 z3="-0.015227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.290783"
                                 y3="1.773441"
                                 z3="0.095513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.374314"
                                 y3="2.579145"
                                 z3="-0.240049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.543319"
                                 y3="-0.424093"
                                 z3="-0.081508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.083356"
                                 y3="-1.738377"
                                 z3="-0.600084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.611624"
                                 y3="1.966895"
                                 z3="-0.301604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.731895"
                                 y3="-1.616225"
                                 z3="0.516999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.022347"
                                 y3="-0.058657"
                                 z3="-0.009465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.512513"
                                 y3="-1.801117"
                                 z3="-0.384434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.289329"
                                 y3="-2.442938"
                                 z3="-0.689377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.010356"
                                 y3="-2.176943"
                                 z3="0.633073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.169792"
                                 y3="-1.407061"
                                 z3="0.328353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.875905"
                                 y3="0.209362"
                                 z3="0.16479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.275554"
                                 y3="-0.186327"
                                 z3="0.306541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.106474"
                                 y3="3.566641"
                                 z3="-0.00189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.237618"
                                 y3="2.297378"
                                 z3="0.2325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.283228"
                                 y3="3.669247"
                                 z3="-0.308924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.840595"
                                 y3="-2.234991"
                                 z3="-0.903547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.525024"
                                 y3="2.555154"
                                 z3="-0.446968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.871529"
                                 y3="-2.21227"
                                 z3="0.829939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.905043"
                                 y3="0.569249"
                                 z3="-0.180192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.453139"
                                 y3="-2.354586"
                                 z3="-0.419927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.288884"
                                 y3="-3.490009"
                                 z3="-1.009263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.118499"
                                 y3="-3.209682"
                                 z3="0.982492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.165374"
                                 y3="-1.857581"
                                 z3="0.402038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.507726"
                                 y3="0.609499"
                                 z3="-0.421187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.946525"
                                 y3="-1.047863"
                                 z3="0.180581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.347579"
                                 y3="0.228715"
                                 z3="1.326094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                        </bondArray>
                        <formula concise="C20H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14O2/c1-22-20(21)18-8-4-7-17-16(18)12-11-14-10-9-13-5-2-3-6-15(13)19(14)17/h2-12H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,16,15,13,17,14,11,9,10,8,5,6,7,4,12,3,21,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s5;s7s9;s5;s7;s4;s8s11;s6;s8;s12;s13s17;s15;s16s19;s1s2s12;s1;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7178554 0.1559503 0.1304229</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 11099 LenP2D= 35948.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 2.18D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-919.512701716396</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.602594995683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089893279287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.645069633321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042474637638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.217649884851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.427419748470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.766895114499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.549245229648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.797935763120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031040648621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801646777890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003711014770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801741685963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094908073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801759571219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017885256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801766270213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006698994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801777219831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010949619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801777098318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000121513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801777611158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000512840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801777848648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801777894872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801777896282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801777896483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801777896522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.801777896530</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">-919.801777897</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.151669072228e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.328512542251e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.899687634314e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604644.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206518 IEndB=      206518 NGot=   939524096 MDV=   462638453</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638453 LenY=   462576508</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523484 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=484408953.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.23D+03 1.99D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.09D+02 2.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.74D+00 9.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.05D-03 3.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 3.01D-07 3.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 3.63D-11 4.02D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 4.71D-15 4.14D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 538 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 249.61 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">397.461 2.107 254.677 0.938 -1.084 96.692</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">758.348 11.884 633.474 10.947 3.404 157.776</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">PT3356.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-15T19:41:32.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.80441 -18.75860 -10.02983 -9.94948 -9.93162 -9.93070 -9.92965 -9.92713 -9.92656 -9.92211 -9.92092 -9.91684 -9.91597 -9.91402 -9.91135 -9.91112 -9.91103 -9.91059 -9.91040 -9.90956 -9.90867 -9.90004 -1.00579 -0.92621 -0.81277 -0.79079 -0.76352 -0.73064 -0.72326 -0.69535 -0.68849 -0.66226 -0.65718 -0.64475 -0.58919 -0.57485 -0.56761 -0.55548 -0.54022 -0.50847 -0.49536 -0.47681 -0.46755 -0.45754 -0.44218 -0.42967 -0.42209 -0.42034 -0.41180 -0.40672 -0.39155 -0.38627 -0.38012 -0.37745 -0.37465 -0.36701 -0.36071 -0.35616 -0.35033 -0.33546 -0.33226 -0.32479 -0.31716 -0.31073 -0.30265 -0.29215 -0.28928 -0.27614 -0.26525 -0.25621 -0.23879 -0.23552 -0.22376 -0.20209 -0.19380</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.09907 -0.07505 -0.06415 -0.03603 -0.02242 0.01222 0.01441 0.04387 0.06060 0.09379 0.09524 0.10324 0.10578 0.10786 0.11633 0.12161 0.12748 0.13606 0.13998 0.14501 0.15600 0.16333 0.16842 0.17375 0.17663 0.17840 0.19083 0.19981 0.20599 0.20815 0.21009 0.21630 0.22434 0.22513 0.22661 0.23396 0.24600 0.24932 0.25339 0.26555 0.26889 0.27291 0.27743 0.28525 0.28912 0.29734 0.30630 0.30777 0.30936 0.32373 0.32742 0.32978 0.33112 0.33524 0.33894 0.34196 0.35050 0.35603 0.36349 0.36740 0.37395 0.37969 0.38449 0.38589 0.38766 0.38895 0.39270 0.39710 0.40037 0.40766 0.41076 0.42265 0.43112 0.43796 0.43805 0.44921 0.45030 0.46562 0.47765 0.48242 0.48757 0.49908 0.50364 0.50765 0.51670 0.52888 0.54854 0.55697 0.56102 0.57236 0.57929 0.59264 0.60630 0.61181 0.62107 0.62705 0.64727 0.65296 0.67359 0.68826 0.70062 0.70509 0.71468 0.72769 0.74411 0.74825 0.76240 0.78178 0.80162 0.82142 0.82524 0.83616 0.85970 0.87812 0.89095 0.91296 0.93060 0.93575 0.95030 0.96707 0.98084 0.98704 0.98981 0.99627 0.99949 1.01742 1.04572 1.04679 1.05256 1.07471 1.10215 1.10889 1.13353 1.15606 1.16983 1.18547 1.21241 1.21927 1.23203 1.25616 1.26621 1.28678 1.32461 1.34632 1.37170 1.41911 1.45363 1.48577 1.48785 1.69066 1.77389 22.24392 22.43984 22.47705 22.50731 22.51235 22.52543 22.56958 22.59073 22.60556 22.61536 22.64381 22.68154 22.68660 22.71843 22.72813 22.76935 22.77487 22.78253 22.78795 22.80106 41.51371 41.56546</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.294920 -0.269218 0.072684 0.232380 0.447935 0.199584 0.226641 0.394451 -0.483962 -0.432006 -0.470300 0.057298 -0.423063 -0.484699 -0.405822 -0.441571 -0.351486 -0.261947 -0.260033 -0.251959 0.174988 -0.500352 0.240214 0.307928 0.243526 0.286633 0.239335 0.275582 0.241272 0.281422 0.234032 0.229830 0.231145 0.241758 0.230877 0.241824</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.294920 -0.269218 0.072684 0.232380 0.447935 0.199584 0.226641 0.394451 -0.243748 -0.124078 -0.226774 0.057298 -0.136429 -0.245364 -0.130241 -0.200299 -0.070064 -0.027915 -0.030203 -0.020814 0.174988 0.214106</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.24086733e-01 -5.87430267e-01 -1.33145089e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.97460769e+02 2.10735013e+00 2.54676632e+02 9.37551268e-01 -1.08378715e+00 9.66917535e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.0622 -3.0283 -0.0008 -0.0003 0.0003 5.6382 24.3319 41.0987 82.2259</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">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|A|A|A|A|A|A|A|A|A</array>
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                        z3="-0.966806"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.838728"
                        y3="2.011487"
                        z3="1.096765"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.772359"
                        y3="-0.62093"
                        z3="-0.522919"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.550197"
                        y3="2.334933"
                        z3="0.208297"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.413374"
                        y3="3.532997"
                        z3="-0.356621"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.101702"
                        y3="2.973153"
                        z3="1.242122"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.09442"
                        y3="1.70527"
                        z3="0.361015"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.631775"
                        y3="-0.593668"
                        z3="-0.000204"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.014823"
                        y3="0.96935"
                        z3="0.843459"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.361464"
                        y3="-0.450873"
                        z3="1.769027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H14O2/c1-22-20(21)18-8-4-7-17-16(18)12-11-14-10-9-13-5-2-3-6-15(13)19(14)17/h2-12H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,20,19,18,16,15,13,17,14,11,9,10,8,5,6,7,4,12,3,21,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:36OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s6;s5;s7s9;s5;s7;s4;s8s11;s6;s8;s12;s13s17;s15;s16s19;s1s2s12;s1;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
