<?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-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000143052</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.5200"
                        y3="0.9208"
                        z3="0.8828"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.5330"
                        y3="-0.0757"
                        z3="-1.6663"/>
                  <atom elementType="C" id="a3" x3="0.3758" y3="0.1606" z3="0.0501"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1679"
                        y3="-0.3743"
                        z3="-1.3182"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.5627"
                        y3="-1.2866"
                        z3="0.4308"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0862"
                        y3="-1.7555"
                        z3="-0.7685"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.7685"
                        y3="0.8568"
                        z3="-0.0194"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9845"
                        y3="-2.1313"
                        z3="1.4303"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0007"
                        y3="-3.0994"
                        z3="-1.0461"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8401"
                        y3="0.9518"
                        z3="0.5216"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3234"
                        y3="0.4764"
                        z3="-0.6944"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.5841"
                        y3="0.9064"
                        z3="1.1117"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2010"
                        y3="1.4299"
                        z3="-1.2158"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.9102"
                        y3="-3.5037"
                        z3="1.1798"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.4215"
                        y3="-3.9847"
                        z3="-0.0505"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.7196"
                        y3="1.5200"
                        z3="1.4466"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.6866"
                        y3="0.5687"
                        z3="-0.9866"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.8308"
                        y3="1.5287"
                        z3="1.0464"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.4478"
                        y3="2.0520"
                        z3="-1.2809"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.2625"
                        y3="2.1014"
                        z3="-0.1497"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.0810"
                        y3="1.6068"
                        z3="1.1567"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.5646"
                        y3="1.1310"
                        z3="-0.0603"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.4428"
                        y3="-0.2038"
                        z3="-2.2097"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.3520"
                        y3="-1.7586"
                        z3="2.3784"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.3779"
                        y3="-3.4599"
                        z3="-1.9948"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.2579"
                        y3="0.4869"
                        z3="2.0586"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.5838"
                        y3="1.4598"
                        z3="-2.1063"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.2305"
                        y3="-4.2095"
                        z3="1.9415"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.3712"
                        y3="-5.0561"
                        z3="-0.2248"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.3504"
                        y3="1.8975"
                        z3="2.3968"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.0720"
                        y3="0.2039"
                        z3="-1.9352"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.4629"
                        y3="1.5724"
                        z3="1.9285"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.7799"
                        y3="2.5084"
                        z3="-2.2089"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.2315"
                        y3="2.5894"
                        z3="-0.1995"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.7632"
                        y3="2.0471"
                        z3="1.8780"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.6241"
                        y3="1.2000"
                        z3="-0.2886"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C 20 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H14O2/c1-2-8-14(9-3-1)20-16-11-5-4-10-15(16)19(20)21-17-12-6-7-13-18(17)22-20/h1-13,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,14,22,21,12,13,9,8,17,16,7,6,5,11,10,4,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4s5;s3;s5;s6;s1;s2s10;s7;s7;s8;s9s14;s10;s11;s12;s13;s18s19;s16;s17s21;s4;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;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-23191.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=000143052.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000143052</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="40">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 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 10 4 11 4 5 7 6 23 6 8 9 12 13 14 24 15 25 11 16 17 18 26 19 27 15 28 29 21 30 22 31 20 32 20 33 34 22 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4401 1.369 1.4401 1.369 1.5665 1.5081 1.5586 1.5081 1.094 1.373 1.3749 1.3749 1.3954 1.3953 1.3971 1.083 1.3972 1.0832 1.3922 1.3971 1.3972 1.3949 1.0858 1.3949 1.0839 1.4085 1.0867 1.0867 1.3946 1.0871 1.3947 1.0869 1.3946 1.0861 1.3949 1.0862 1.0861 1.3933 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 6 4 4 5 3 3 12 5 5 14 6 6 15 1 1 11 2 2 10 7 7 18 7 7 19 8 8 15 9 9 14 10 10 21 11 11 22 12 12 20 13 13 20 18 18 19 16 16 22 17 17 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 3 3 3 3 3 3 4 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">10 11 4 5 7 5 7 7 3 6 23 6 23 23 6 8 8 5 9 9 12 13 13 14 24 24 15 25 25 11 16 16 10 17 17 18 26 26 19 27 27 15 28 28 14 29 29 21 30 30 22 31 31 20 32 32 20 33 33 19 34 34 22 35 35 21 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">117.338 117.3427 117.9972 115.9581 110.2328 86.3212 115.0694 109.2188 117.9915 115.9584 107.4499 86.3232 117.6993 110.2251 93.6816 144.2032 122.1149 93.674 144.2034 122.1225 120.1345 119.9132 119.9522 117.1844 121.9434 120.8699 117.177 121.5917 121.2312 123.8813 116.2029 119.9084 123.874 116.198 119.9205 120.0206 121.1695 118.795 120.0168 122.6349 117.2791 120.7006 119.7799 119.5194 120.7006 119.7693 119.53 120.1451 120.4074 119.4475 120.1291 120.4163 119.4546 120.0 120.0062 119.9928 119.999 120.037 119.96 120.0113 120.0006 119.9877 119.9421 120.0233 120.0344 119.9537 120.011 120.0351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="109">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">10 10 10 3 3 11 11 11 4 4 1 1 1 5 5 5 7 7 7 1 1 4 4 7 7 1 1 4 4 5 5 2 2 3 3 23 23 3 3 8 8 3 3 6 6 4 4 5 5 3 3 13 13 3 3 12 12 5 5 24 24 6 6 25 25 1 1 16 16 1 1 11 11 2 2 10 10 7 7 26 26 7 7 27 27 8 8 28 28 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 16 16 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">3 3 3 10 10 4 4 4 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">4 5 7 11 16 3 6 23 10 17 2 6 23 2 6 23 2 6 23 6 8 6 8 6 8 12 13 12 13 12 13 5 9 5 9 5 9 4 9 4 9 14 24 14 24 15 25 15 25 18 26 18 26 19 27 19 27 15 28 15 28 14 29 14 29 2 17 2 17 21 30 21 30 22 31 22 31 20 32 20 32 20 33 20 33 9 29 9 29 22 35 22 35 21 36 21 36 19 34 19 34 18 34 18 34 17 36 17 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">9.7632 -90.4901 144.786 -10.3876 170.6052 -9.7641 90.4885 -145.7264 10.3941 -170.6023 -0.0013 -117.5547 131.4971 117.5517 -0.0016 -110.9498 -132.9313 109.5154 -1.4329 119.4659 -60.3423 0.0018 -179.8064 -115.2905 64.9013 68.4918 -111.596 -155.0603 24.8518 -60.0086 119.9035 -119.4569 60.3561 0.0018 179.8148 118.2129 -61.9741 -0.0018 -179.8727 179.8657 -0.0052 179.7639 0.3029 -0.01 -179.4711 -179.7648 0.1364 0.0149 179.9161 179.9235 -1.4969 0.0114 178.591 -179.916 3.1919 -0.0037 -176.8958 0.015 -179.8662 179.4822 -0.399 -0.0095 179.9341 -179.9111 0.0325 -0.0046 -178.9732 178.9678 -0.0008 179.3171 -0.6972 0.268 -179.7463 -179.3116 0.6976 -0.2661 179.7432 -0.0082 179.6334 -178.6214 1.0202 -0.0073 -179.2857 177.0481 -2.2303 -0.0054 -179.9492 179.8761 -0.0676 -0.2683 179.8802 179.7458 -0.1056 0.2658 -179.8794 -179.7433 0.1115 -0.0027 179.7563 -179.6444 0.1147 0.0105 -179.7486 179.2895 -0.4696 0.0014 -179.8534 179.8528 -0.002</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</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= 11576 LenP2D= 37659.</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= 5.78D-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 216</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">0.00169 0.00747 0.00855 0.01330 0.01547 0.01589 0.02036 0.02071 0.02080 0.02093 0.02139 0.02142 0.02143 0.02145 0.02153 0.02156 0.02157 0.02158 0.02162 0.02166 0.02168 0.02170 0.02173 0.02189 0.02221 0.02241 0.02277 0.02289 0.02400 0.03897 0.04608 0.05664 0.06530 0.07514 0.09565 0.10224 0.15403 0.15797 0.15928 0.15986 0.15999 0.15999 0.16000 0.16000 0.16001 0.16004 0.16010 0.16025 0.16088 0.17502 0.19226 0.21335 0.21966 0.21997 0.22006 0.22017 0.22676 0.22818 0.23552 0.23846 0.24311 0.24625 0.27074 0.27297 0.27929 0.32208 0.34281 0.34700 0.35159 0.35176 0.35198 0.35211 0.35261 0.35270 0.35273 0.35277 0.35350 0.35414 0.35596 0.35626 0.35826 0.37210 0.40420 0.40967 0.42112 0.42189 0.42562 0.43228 0.44040 0.45034 0.45549 0.45814 0.46314 0.46387 0.46443 0.46579 0.46669 0.47801 0.48591 0.48815 0.49005 0.53232</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.74934724D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00084949 0.00000041</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000041 0.00000037</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="217">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 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="217">2.80682 2.67175 2.76877 2.67612 3.07864 2.91133 2.86389 2.90496 2.08018 2.66798 2.65232 2.65213 2.67937 2.67999 2.68516 2.06845 2.68567 2.06858 2.67645 2.66120 2.65910 2.66958 2.07112 2.66745 2.06693 2.68915 2.07139 2.07143 2.67148 2.06823 2.67174 2.06830 2.67125 2.07077 2.67327 2.07080 2.07078 2.67505 2.06923 2.06915 2.03858 1.99365 1.96880 1.99092 1.86944 1.49291 2.03727 2.08778 2.03380 2.06413 1.82740 1.50668 1.99238 2.03830 1.64662 2.49655 2.14001 1.63549 2.50925 2.13746 2.10167 2.10066 2.07962 2.01768 2.14742 2.11801 2.01866 2.14898 2.11549 2.11658 2.06738 2.09612 2.10001 2.07854 2.10287 2.10217 2.09130 2.08970 2.10013 2.07786 2.10506 2.12606 2.08492 2.07219 2.12639 2.08470 2.07210 2.08729 2.07118 2.12460 2.08544 2.07271 2.12496 2.09773 2.09040 2.09505 2.10012 2.08911 2.09395 2.08660 2.09820 2.09838 2.09821 2.08745 2.09753 2.09638 2.08858 2.09823 0.47062 -1.19569 2.73579 -0.59031 2.63587 -0.65516 1.10384 -2.87425 0.60309 -2.60198 0.13368 -1.95878 2.26870 2.12802 0.03555 -2.02015 -2.04247 2.14825 0.09254 1.93368 -1.20988 -0.03874 3.10088 -2.10399 1.03563 2.62807 -0.56752 -1.42946 1.65814 0.32851 -2.86708 -2.10296 1.09145 -0.03876 -3.12753 1.97313 -1.11564 0.04102 -3.13757 -3.09917 0.00543 3.13036 0.00129 -0.01357 3.14054 3.08625 -0.06579 0.00714 3.13829 3.08497 -0.06164 -0.00328 3.13330 -3.08826 0.07127 0.00002 -3.12364 0.00953 -3.12765 3.13883 0.00165 -0.01101 3.13037 3.14080 -0.00100 0.02800 -3.04922 3.08363 0.00641 3.04524 -0.08027 -0.01279 -3.13830 -3.07319 0.05484 0.00482 3.13285 0.00275 3.13949 -3.13383 0.00291 0.00379 -3.13641 3.12716 -0.01304 0.00275 -3.13863 3.13996 -0.00142 0.00803 -3.13487 3.13303 -0.00986 -0.00958 3.13551 -3.13719 0.00791 0.00106 3.13854 -3.13567 0.00181 -0.00432 3.14139 3.13587 -0.00160 0.00318 3.14126 -3.13710 0.00098</array>
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                     </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">0.000063 0.000008 0.003607 0.000850</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">-1.598151e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">3 10 4 11 4 5 7 6 23 6 8 9 12 13 14 24 15 25 11 16 17 18 26 19 27 15 28 29 21 30 22 31 20 32 20 33 34 22 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4853 1.4138 1.4652 1.4161 1.6291 1.5406 1.5155 1.5372 1.1008 1.4118 1.4035 1.4034 1.4179 1.4182 1.4209 1.0946 1.4212 1.0946 1.4163 1.4082 1.4071 1.4127 1.096 1.4116 1.0938 1.423 1.0961 1.0962 1.4137 1.0945 1.4138 1.0945 1.4136 1.0958 1.4146 1.0958 1.0958 1.4156 1.095 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 6 4 4 5 3 3 12 5 5 14 6 6 15 1 1 11 2 2 10 7 7 18 7 7 19 8 8 15 9 9 14 10 10 21 11 11 22 12 12 20 13 13 20 18 18 19 16 16 22 17 17 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 2 3 3 3 3 3 3 4 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">10 11 4 5 7 5 7 7 3 6 23 6 23 23 6 8 8 5 9 9 12 13 13 14 24 24 15 25 25 11 16 16 10 17 17 18 26 26 19 27 27 15 28 28 14 29 29 21 30 30 22 31 31 20 32 32 20 33 33 19 34 34 22 35 35 21 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="68">116.8023 114.2279 112.8038 114.0712 107.1109 85.5374 116.7271 119.6208 116.5281 118.2658 104.7022 86.3265 114.155 116.7859 94.3446 143.0419 122.6134 93.7068 143.7697 122.4677 120.4167 120.359 119.1532 115.6044 123.0383 121.3533 115.6608 123.1276 121.2089 121.2711 118.4523 120.0986 120.3219 119.0916 120.4854 120.4456 119.8226 119.7312 120.3284 119.0526 120.611 121.8145 119.4573 118.7277 121.8331 119.4443 118.7225 119.5927 118.67 121.7307 119.4867 118.7576 121.751 120.1909 119.771 120.0375 120.328 119.6972 119.9748 119.5533 120.2178 120.2284 120.2184 119.6018 120.1797 120.1135 119.6666 120.2197</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">10 10 10 3 3 11 11 11 4 4 1 1 1 5 5 5 7 7 7 1 1 4 4 7 7 1 1 4 4 5 5 2 2 3 3 23 23 3 3 8 8 3 3 6 6 4 4 5 5 3 3 13 13 3 3 12 12 5 5 24 24 6 6 25 25 1 1 16 16 1 1 11 11 2 2 10 10 7 7 26 26 7 7 27 27 8 8 28 28 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 16 16 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">3 3 3 10 10 4 4 4 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">4 5 7 11 16 3 6 23 10 17 2 6 23 2 6 23 2 6 23 6 8 6 8 6 8 12 13 12 13 12 13 5 9 5 9 5 9 4 9 4 9 14 24 14 24 15 25 15 25 18 26 18 26 19 27 19 27 15 28 15 28 14 29 14 29 2 17 2 17 21 30 21 30 22 31 22 31 20 32 20 32 20 33 20 33 9 29 9 29 22 35 22 35 21 36 21 36 19 34 19 34 18 34 18 34 17 36 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">26.9648 -68.508 156.7493 -33.8222 151.024 -37.5382 63.2453 -164.6824 34.5545 -149.0825 7.6594 -112.23 129.9869 121.9263 2.0369 -115.7462 -117.0251 123.0855 5.3023 110.7919 -69.3211 -2.2197 177.6673 -120.5498 59.3372 150.5771 -32.5163 -81.902 95.0046 18.8221 -164.2713 -120.4906 62.5356 -2.2206 -179.1944 113.052 -63.9217 2.3503 -179.7692 -177.5691 0.3114 179.3561 0.0736 -0.7776 179.9399 176.829 -3.7692 0.4091 179.8109 176.7559 -3.5315 -0.1877 179.5249 -176.9444 4.0834 0.001 -178.9712 0.546 -179.201 179.8417 0.0946 -0.631 179.3568 179.9548 -0.0575 1.6043 -174.7076 176.6792 0.3673 174.4795 -4.5992 -0.7329 -179.8116 -176.0806 3.142 0.2763 179.4989 0.1573 179.8795 -179.5555 0.1667 0.2171 -179.7031 179.1731 -0.747 0.1575 -179.8304 179.9063 -0.0815 0.46 -179.6146 179.5096 -0.5651 -0.549 179.6515 -179.7475 0.453 0.0609 179.8251 -179.6605 0.1037 -0.2475 179.9883 179.6724 -0.0918 0.1825 179.9809 -179.7424</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.5200"
                                 y3="0.9208"
                                 z3="0.8828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.5330"
                                 y3="-0.0757"
                                 z3="-1.6663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.3758" y3="0.1606" z3="0.0501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.1679"
                                 y3="-0.3743"
                                 z3="-1.3182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.5627"
                                 y3="-1.2866"
                                 z3="0.4308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.0862"
                                 y3="-1.7555"
                                 z3="-0.7685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.7685"
                                 y3="0.8568"
                                 z3="-0.0194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.9845"
                                 y3="-2.1313"
                                 z3="1.4303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.0007"
                                 y3="-3.0994"
                                 z3="-1.0461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8401"
                                 y3="0.9518"
                                 z3="0.5216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.3234"
                                 y3="0.4764"
                                 z3="-0.6944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.5841"
                                 y3="0.9064"
                                 z3="1.1117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.2010"
                                 y3="1.4299"
                                 z3="-1.2158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.9102"
                                 y3="-3.5037"
                                 z3="1.1798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.4215"
                                 y3="-3.9847"
                                 z3="-0.0505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.7196"
                                 y3="1.5200"
                                 z3="1.4466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.6866"
                                 y3="0.5687"
                                 z3="-0.9866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.8308"
                                 y3="1.5287"
                                 z3="1.0464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.4478"
                                 y3="2.0520"
                                 z3="-1.2809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.2625"
                                 y3="2.1014"
                                 z3="-0.1497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.0810"
                                 y3="1.6068"
                                 z3="1.1567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.5646"
                                 y3="1.1310"
                                 z3="-0.0603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.4428"
                                 y3="-0.2038"
                                 z3="-2.2097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.3520"
                                 y3="-1.7586"
                                 z3="2.3784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.3779"
                                 y3="-3.4599"
                                 z3="-1.9948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.2579"
                                 y3="0.4869"
                                 z3="2.0586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.5838"
                                 y3="1.4598"
                                 z3="-2.1063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.2305"
                                 y3="-4.2095"
                                 z3="1.9415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.3712"
                                 y3="-5.0561"
                                 z3="-0.2248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.3504"
                                 y3="1.8975"
                                 z3="2.3968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.0720"
                                 y3="0.2039"
                                 z3="-1.9352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.4629"
                                 y3="1.5724"
                                 z3="1.9285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.7799"
                                 y3="2.5084"
                                 z3="-2.2089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.2315"
                                 y3="2.5894"
                                 z3="-0.1995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.7632"
                                 y3="2.0471"
                                 z3="1.8780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.6241"
                                 y3="1.2000"
                                 z3="-0.2886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14O2/c1-2-8-14(9-3-1)20-16-11-5-4-10-15(16)19(20)21-17-12-6-7-13-18(17)22-20/h1-13,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,14,22,21,12,13,9,8,17,16,7,6,5,11,10,4,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4s5;s3;s5;s6;s1;s2s10;s7;s7;s8;s9s14;s10;s11;s12;s13;s18s19;s16;s17s21;s4;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.918406 0.000000 1.440052 2.577864 0.000000 2.577918 1.440081 1.566516 0.000000 2.499832 3.202509 1.508062 2.103585 0.000000 3.202632 2.499916 2.103667 1.508128 1.373040 0.000000 2.460751 3.805488 1.558569 2.636690 2.500159 3.196153 0.000000 3.446533 4.489123 2.743770 3.459672 1.374930 2.404764 3.412481 0.000000 4.489297 3.446686 3.459762 2.743836 2.404854 1.374932 4.453173 2.835073 0.000000 1.368974 2.436590 2.399692 2.817740 3.285137 3.564332 3.650164 4.278973 4.717886 0.000000 2.436658 1.368991 2.817746 2.399791 3.564241 3.285276 4.164610 4.717696 4.279191 1.392207 0.000000 3.112562 5.062837 2.561211 3.888201 3.059237 4.106138 1.395368 3.447876 5.232255 4.463611 5.246947 0.000000 3.473780 4.051239 2.558316 2.979482 3.574170 3.849575 1.395304 4.600420 5.038321 4.424661 4.653087 2.416211 0.000000 4.659386 5.081407 3.871550 4.146739 2.365859 2.744276 4.603121 1.397051 2.438294 5.277202 5.459853 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4040708 0.2453316 0.1889695</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="248">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="248">1.13225 0.85935 0.94056 0.90828 1.00643 1.24715 1.20937 0.15875 0.38991 0.38437 1.13224 0.85939 0.93945 0.90520 1.01771 1.27481 1.17156 0.17940 0.42505 0.34099 1.17439 0.81363 0.73232 0.64175 0.84422 0.86362 0.83221 0.03830 0.05045 0.07769 1.17436 0.81383 0.73768 0.63287 0.75326 0.89246 0.93656 0.08412 0.10511 0.20557 1.17431 0.81369 0.75643 0.37215 0.80539 0.90667 0.92289 0.16836 -0.09335 -0.08407 1.17429 0.81375 0.75691 0.35424 0.80345 0.92757 0.90560 0.14815 -0.10587 -0.08725 1.17436 0.81382 0.75429 0.38186 0.86953 0.80607 0.92422 -0.11595 0.11448 -0.22987 1.17432 0.81399 0.75266 0.53142 0.79025 0.92621 0.92975 0.22235 0.03839 0.21310 1.17433 0.81401 0.75208 0.54194 0.78764 0.93120 0.92556 0.22432 0.07794 0.19748 1.17426 0.81401 0.77206 0.21891 0.78480 0.88729 0.93541 -0.01761 0.15426 0.04888 1.17427 0.81401 0.77211 0.22391 0.90629 0.85338 0.84435 -0.06226 0.17233 0.09461 1.17433 0.81398 0.75350 0.53516 0.89897 0.80998 0.93056 0.08099 0.20225 0.18620 1.17433 0.81398 0.75204 0.54190 0.90951 0.80275 0.92920 0.12208 0.18888 0.18294 1.17439 0.81410 0.75671 0.52133 0.77922 0.92957 0.90842 0.21828 0.04731 0.08400 1.17439 0.81412 0.75710 0.51938 0.77765 0.94632 0.89353 0.20009 0.14888 -0.00680 1.17430 0.81409 0.74938 0.54045 0.92157 0.81723 0.90982 0.03994 0.22559 0.18900 1.17431 0.81409 0.74987 0.53416 0.90233 0.82033 0.92480 0.05533 0.21948 0.16917 1.17437 0.81409 0.75532 0.51265 0.90230 0.79617 0.92804 0.09707 0.16590 0.09708 1.17438 0.81408 0.75534 0.51488 0.89722 0.80033 0.92849 0.04317 0.20852 0.11171 1.17438 0.81412 0.75640 0.52227 0.91363 0.80154 0.90934 0.15749 0.20596 -0.01508 1.17435 0.81416 0.75338 0.50570 0.91999 0.80720 0.90626 0.04042 0.22706 0.08138 1.17436 0.81417 0.75337 0.50677 0.93807 0.80123 0.89364 0.14732 0.19352 0.00767 0.52013 0.21177 0.52124 0.23047 0.52029 0.21947 0.52066 0.24265 0.52257 0.24208 0.51943 0.24457 0.51939 0.24444 0.51553 0.23143 0.51539 0.23188 0.52041 0.24517 0.52048 0.24563 0.52029 0.24379 0.52025 0.24774 0.52029 0.24767</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.1132 -1.3439 0.1126</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5069</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.6942 -120.0360 -116.8304</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.2329 1.3296 -0.7979</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.4927 -1.8491 1.3565 2.2329 1.3296 -0.7979</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-7.7369 -64.2233 5.8962 15.0526 46.2308 8.4110 14.6198 1.1922 -1.3058 -22.1099</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4389.3205 -2451.0592 -925.4826 88.9038 48.4646 -5.5080 -13.3346 -4.3146 1.8617 -1228.7078 -891.4096 -549.2504 18.6994 -14.2065 -3.0336</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.413655"
                                 y3="1.189667"
                                 z3="0.574694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.170345"
                                 y3="0.04591"
                                 z3="-1.941212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.579586"
                                 y3="0.236486"
                                 z3="0.016971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.073183"
                                 y3="-0.468424"
                                 z3="-1.361716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.504611"
                                 y3="-1.176864"
                                 z3="0.625493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.014347"
                                 y3="-1.775817"
                                 z3="-0.555261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.910436"
                                 y3="0.959517"
                                 z3="-0.036135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.742345"
                                 y3="-1.905848"
                                 z3="1.801084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.278297"
                                 y3="-3.145818"
                                 z3="-0.639651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.77171"
                                 y3="0.950602"
                                 z3="0.262534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.153424"
                                 y3="0.401049"
                                 z3="-0.98576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.124787"
                                 y3="0.237951"
                                 z3="0.086461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.958069"
                                 y3="2.356733"
                                 z3="-0.274422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.440704"
                                 y3="-3.292822"
                                 z3="1.735153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.057918"
                                 y3="-3.896442"
                                 z3="0.546854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.754611"
                                 y3="1.366857"
                                 z3="1.181121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.513423"
                                 y3="0.272719"
                                 z3="-1.323344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.366547"
                                 y3="0.901177"
                                 z3="-0.031149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.199699"
                                 y3="3.018547"
                                 z3="-0.387767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.408842"
                                 y3="2.293886"
                                 z3="-0.269356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.121937"
                                 y3="1.246912"
                                 z3="0.842677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.501281"
                                 y3="0.702726"
                                 z3="-0.407847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.803468"
                                 y3="-0.425371"
                                 z3="-2.184249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.12316"
                                 y3="-1.448881"
                                 z3="2.71992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.661555"
                                 y3="-3.620809"
                                 z3="-1.548355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.100796"
                                 y3="-0.840826"
                                 z3="0.278434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.020461"
                                 y3="2.914623"
                                 z3="-0.351794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.590183"
                                 y3="-3.919724"
                                 z3="2.621805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.276346"
                                 y3="-4.970595"
                                 z3="0.553308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.433434"
                                 y3="1.791092"
                                 z3="2.137526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.77638"
                                 y3="-0.148136"
                                 z3="-2.298874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.298344"
                                 y3="0.333009"
                                 z3="0.067466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.224445"
                                 y3="4.099313"
                                 z3="-0.567076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.371829"
                                 y3="2.80928"
                                 z3="-0.357812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.886203"
                                 y3="1.576394"
                                 z3="1.554255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.56032"
                                 y3="0.609526"
                                 z3="-0.669876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14O2/c1-2-8-14(9-3-1)20-16-11-5-4-10-15(16)19(20)21-17-12-6-7-13-18(17)22-20/h1-13,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,14,22,21,12,13,9,8,17,16,7,6,5,11,10,4,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4s5;s3;s5;s6;s1;s2s10;s7;s7;s8;s9s14;s10;s11;s12;s13;s18s19;s16;s17s21;s4;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.865405 0.000000 1.485308 2.633070 0.000000 2.595374 1.465168 1.629147 0.000000 2.538950 3.299792 1.540610 2.153373 0.000000 3.202200 2.577411 2.167097 1.537241 1.411837 0.000000 2.414018 3.735667 1.515506 2.677999 2.641632 3.368486 0.000000 3.524569 4.633846 2.792695 3.537976 1.403549 2.469666 3.598629 0.000000 4.504374 3.560469 3.550647 2.795237 2.467856 1.403447 4.691328 2.921716 0.000000 1.413828 2.456950 2.469586 2.838213 3.136796 3.360379 3.694250 4.104499 4.452513 0.000000 2.466523 1.416142 2.915801 2.419732 3.485842 3.102146 4.210539 4.633978 4.026929 1.416317 0.000000 3.696580 4.753577 2.546150 3.450865 3.026150 3.760573 1.417863 3.634809 4.853670 4.951217 5.388485 0.000000 2.776350 4.231438 2.545698 3.566023 3.925392 4.575467 1.418190 4.894416 5.950865 4.022037 4.608154 2.445548 0.000000 4.708430 5.220946 3.927780 4.207481 2.390127 2.780122 4.835283 1.420927 2.485612 5.006999 5.270442 4.731685 6.185327 0.000000 5.098611 4.792714 4.215243 3.925701 2.778259 2.391010 5.272061 2.485152 1.421196 5.148957 5.020805 5.237822 6.621246 1.423037 0.000000 2.424711 3.742160 3.708079 4.222641 4.171542 4.534154 4.838420 4.829457 5.459998 1.408249 2.447363 6.086052 5.030687 5.677112 5.947837 0.000000 3.748587 2.433767 4.307027 3.662582 4.695089 4.151099 5.616658 5.711372 4.756036 2.451143 1.407135 6.786353 5.948158 6.140246 5.728880 2.836420 0.000000 4.827071 5.919206 3.845154 4.698850 4.434410 5.136403 2.456809 4.936731 6.190559 6.145478 6.608437 1.412682 2.824641 6.010133 6.551879 7.238602 8.009910 0.000000 4.162627 5.508815 3.843003 4.783581 5.088386 5.758511 2.454679 5.922780 7.082322 5.423485 5.988724 2.821740 1.411556 7.207789 7.700821 6.375210 7.313063 2.443761 0.000000 5.018785 6.243063 4.356385 5.255621 5.299990 5.996317 2.842001 5.947075 7.190047 6.347169 6.867271 2.449954 2.451585 7.139712 7.677129 7.367383 8.243683 1.413567 1.414631 0.000000 3.718393 4.231353 4.879249 5.039917 5.227505 5.310365 6.102822 5.875345 6.022204 2.438839 2.816685 7.355602 6.280612 6.497954 6.561849 1.413687 2.451732 8.540344 7.632761 8.666428 0.000000 4.232160 3.725285 5.119869 4.817383 5.446063 5.153232 6.427614 6.259365 5.718270 2.821597 2.436683 7.656191 6.669088 6.706719 6.465855 2.452905 1.413826 8.878044 8.041674 9.052142 1.415575 0.000000 3.420747 2.043798 2.309447 1.100786 2.923817 2.258322 2.785262 4.251874 3.310110 3.809408 3.295839 3.314309 3.566602 4.869865 4.499916 5.215144 4.456909 4.369337 4.563972 4.905090 6.018175 5.706888 0.000000 3.731720 5.405619 3.231388 4.327066 2.200732 3.473207 3.743798 1.094577 4.016266 4.491830 5.281128 3.713088 4.913844 2.199007 3.479614 5.033229 6.388255 4.859086 5.824744 5.808596 6.188892 6.785770 5.020025 0.000000 5.263979 3.722638 4.343892 3.242253 3.472524 2.201607 5.466382 4.016313 1.094645 5.040790 4.326376 5.647924 6.649538 3.479077 2.197784 6.058691 4.831495 6.930519 7.767709 7.894834 6.433195 5.893828 3.572321 5.110837 0.000000 4.069649 4.894463 2.754172 3.463411 2.640748 3.330979 2.181088 3.002503 4.192151 5.191414 5.545022 1.095988 3.440329 3.900052 4.402988 6.322539 6.895910 2.175441 3.917699 3.440564 7.539556 7.787497 3.393395 3.200255 5.022026 0.000000 2.427044 3.944033 2.739120 3.655447 4.238097 4.801448 2.171206 5.286698 6.204723 3.468573 4.097990 3.432903 1.093771 6.574485 6.954213 4.358507 5.336635 3.918299 2.182011 3.445756 5.536451 5.948552 3.815828 5.337241 6.853672 4.339168 0.000000 5.595018 6.296573 4.905033 5.295960 3.393503 3.875780 5.710929 2.180007 3.462699 5.904640 6.261867 5.489849 7.046500 1.096130 2.173936 6.419591 7.069679 6.673843 8.000418 7.845376 7.215504 7.514575 5.945935 2.529576 4.364222 4.612394 7.465637 0.000000 6.161830 5.673375 5.304146 4.905000 3.873951 3.394117 6.347888 3.462276 2.180130 6.114020 5.894634 6.238157 7.705030 2.173900 1.096156 6.833684 6.441494 7.508379 8.763269 8.683343 7.316400 7.138660 5.414728 4.365237 2.527310 5.341875 8.042238 2.476668 0.000000 2.623673 4.612717 3.998981 4.861403 4.441522 5.095643 4.928035 4.885298 6.060562 2.158680 3.430094 6.124780 5.042097 5.853953 6.365639 1.094459 3.930579 7.192694 6.294119 7.270669 2.196317 3.455352 5.836779 4.846233 6.783359 6.403977 4.403230 6.479985 7.272083 0.000000 4.621150 2.637612 4.948283 3.974919 5.285555 4.478744 6.219868 6.349652 4.896499 3.433182 2.158670 7.311976 6.576981 6.629195 5.997911 3.930595 1.094497 8.517682 7.895941 8.779538 3.454695 2.196686 4.589663 7.133423 4.724921 7.376848 6.015090 7.583194 6.606156 5.024515 0.000000 5.798110 6.779465 4.720016 5.476054 5.056777 5.723248 3.446907 5.364238 6.610687 7.099658 7.526139 2.175718 3.920432 6.286851 6.841609 8.195069 8.921056 1.095804 3.438555 2.179381 9.496203 9.818109 5.084218 5.257643 7.332391 2.500323 5.014060 6.839384 7.709827 8.135819 9.390511 0.000000 4.796400 6.134533 4.717820 5.605901 6.054565 6.694925 3.444827 6.915993 8.047756 5.963573 6.540178 3.917544 2.173922 8.227583 8.714748 6.802325 7.785475 3.437977 1.095819 2.179678 8.005806 8.440912 5.380441 6.782492 8.698516 5.013497 2.511449 9.022929 9.786420 6.682391 8.369677 4.346118 0.000000 6.079847 7.276222 5.452094 6.310850 6.367578 7.054411 3.937809 6.951646 8.213802 7.407406 7.926117 3.443590 3.444635 8.119861 8.675672 8.395709 9.290538 2.181320 2.182393 1.095809 9.696070 10.095463 5.888019 6.756890 8.897481 4.345765 4.352647 8.776203 9.657043 8.257454 9.808352 2.513599 2.513808 0.000000 4.594864 5.326187 5.833819 6.105708 6.124043 6.301013 7.007437 6.623253 6.953079 3.429318 3.911674 8.253593 7.127204 7.219275 7.367437 2.174124 3.444513 9.411844 8.439968 9.499380 1.094990 2.182042 7.096184 6.828140 7.381379 8.441731 6.349217 7.831843 8.069433 2.530291 4.364896 10.367331 8.754871 10.507294 0.000000 5.326695 4.604980 6.189456 5.777281 6.453879 6.064645 7.505753 7.221935 6.480995 3.916540 3.427854 8.725892 7.728861 7.551476 7.215304 3.445539 2.174913 9.951670 9.089604 10.118384 2.182435 1.094948 6.622850 7.771529 6.531873 8.832766 6.980067 8.317329 7.781666 4.365206 2.531823 10.887182 9.453109 11.155635 2.517147 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4144953 0.2450507 0.1830029</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= 242 242 242 242 242 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= 11551 LenP2D= 37613.</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= 5.90D-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= 242 242 242 242 242 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">-919.380648764961</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.462071567163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081422802202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.616650533328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154578966165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.174458148684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.442192384644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.635245596405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.460787447722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.683670117932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048424521526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.683988978307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000318860375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.684029041910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040063604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.684030950998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001909088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.684032844432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001893434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.684033302675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000458243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.684033290251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.684033621511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000331261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.684033636497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.684033637162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.684033637213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.684033637287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</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">-919.684033637</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.165604857279e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.502561387101e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.985713798540e+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=484604732.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206606 IEndB=      206606 NGot=  2818572288 MDV=  2341686557</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2341686557 LenY=  2341624612</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">8.31388794e-01 -5.28741106e-01 4.43091635e-02</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">0.024343821 0.009002450 0.009686454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010654447 -0.003751526 -0.025630790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045739529 0.014904990 0.004244023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000191340 -0.010947589 -0.018477485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004502053 0.002237506 0.017103800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010939018 -0.004991669 -0.010110420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036685200 -0.005108561 -0.004600469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010066758 0.004060873 0.021984144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006169177 -0.010721243 -0.021330243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014164487 0.005382071 0.010584314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017438454 0.000303230 -0.000736616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000017091 -0.002428709 0.011066301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000231906 0.006539112 -0.007895390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001416779 -0.009825203 0.001756839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002373248 -0.009710135 0.004029877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003268353 0.003988371 0.008380059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008751913 -0.000950042 -0.004684495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004375452 -0.000173603 0.008818581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005206086 0.004451560 -0.007422970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012379420 0.005734893 -0.002184247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004392862 0.005804335 0.009915812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010701603 -0.000350910 -0.006071107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000636973 0.009990573 -0.003512944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002696105 0.001294942 0.008324027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003460521 -0.004606938 -0.006895860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003847743 -0.003311126 0.004474819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006400479 -0.002117729 -0.004110960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001459031 -0.004157232 0.004174047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000356971 -0.006084918 -0.000610234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005919718 0.000358337 0.003065616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002501882 -0.003087753 -0.005423672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003552731 0.000202029 0.005391299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001893376 0.002657183 -0.005557311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006102043 0.002906180 -0.000301538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003145923 0.002566354 0.004610379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005842169 -0.000060102 -0.002053639</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045739529</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009741070</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711060144103</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711102441796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042297693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711177599334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075157538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711175942870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001656464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711178814707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002871837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711178835401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711178876864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711178877931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711178878264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711178878282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711178878270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-919.711178878</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.150916862306e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.470355237665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.970668074594e+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=484604732.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206606 IEndB=      206606 NGot=  2818572288 MDV=  2341686557</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2341686557 LenY=  2341624612</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-18.794151 -18.793057 -9.985757 -9.975073 -9.960774 -9.960173 -9.923415 -9.923158 -9.922967 -9.922721 -9.920887 -9.920095 -9.919614 -9.909200 -9.908713 -9.908610 -9.907686 -9.904675 -9.904548 -9.904150 -9.903296 -9.903000 -0.986354 -0.953497 -0.819744 -0.780936 -0.772461 -0.745667 -0.699152 -0.687734 -0.677779 -0.676334 -0.667107 -0.625963 -0.607625 -0.568838 -0.553744 -0.552275 -0.539003 -0.532398 -0.497558 -0.495831 -0.476422 -0.455960 -0.442021 -0.433532 -0.427610 -0.410730 -0.409093 -0.403407 -0.397738 -0.388430 -0.383929 -0.381026 -0.375344 -0.369446 -0.355678 -0.345186 -0.334456 -0.330927 -0.326043 -0.318368 -0.317394 -0.311699 -0.306522 -0.299786 -0.277498 -0.273006 -0.252957 -0.242228 -0.237691 -0.227903 -0.222190 -0.210947 -0.184101 -0.063567 -0.053478 -0.045303 -0.039305 -0.032263 -0.024726 0.040754 0.069626 0.076904 0.083990 0.092478 0.101331 0.105662 0.107960 0.114779 0.121553 0.126488 0.130688 0.137926 0.139214 0.141822 0.147211 0.150844 0.151125 0.159661 0.162531 0.165675 0.171107 0.183943 0.203114 0.204587 0.212243 0.217781 0.226067 0.228368 0.238419 0.241666 0.250217 0.257689 0.260451 0.264094 0.268259 0.275048 0.277844 0.281985 0.288367 0.294324 0.303028 0.304105 0.316279 0.330091 0.333891 0.337115 0.345453 0.346199 0.355641 0.359257 0.360092 0.365424 0.366075 0.369733 0.377546 0.379119 0.382398 0.384508 0.391539 0.394217 0.400124 0.407260 0.412463 0.415180 0.419563 0.426778 0.430909 0.432830 0.436718 0.443420 0.455591 0.458657 0.464726 0.476417 0.484755 0.495294 0.505374 0.507446 0.513581 0.528461 0.562838 0.565901 0.574766 0.586398 0.593468 0.601218 0.609295 0.619348 0.621348 0.622198 0.635380 0.642645 0.644253 0.655864 0.671664 0.675881 0.693975 0.704946 0.707866 0.715857 0.734183 0.743672 0.806889 0.837746 0.884827 0.892615 0.900789 0.905287 0.908974 0.911526 0.925270 0.933376 0.942243 0.961501 0.964476 0.985899 1.001981 1.013612 1.036637 1.048438 1.059476 1.065327 1.082059 1.106980 1.116977 1.121653 1.132800 1.148871 1.180889 1.189618 1.195271 1.215820 1.250814 1.275685 1.283092 1.318631 1.321554 1.353532 1.398436 1.459926 1.478764 1.505593 1.783402 1.869969 22.254136 22.323861 22.408100 22.517465 22.527874 22.546314 22.555829 22.560608 22.580781 22.597468 22.628010 22.645444 22.662901 22.669548 22.676960 22.686492 22.721496 22.775147 22.781601 22.794375 41.566570 41.600137</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">29.115966 29.115642 15.957654 15.957901 15.955415 15.955044 15.954898 15.954751 15.956246 15.956570 15.952253 15.951606 15.953811 15.955472 15.954717 15.955861 15.955804 15.954673 15.954357 15.954659 15.956302 15.956518 2.356600 2.666215 1.533223 1.503574 1.555539 1.558440 1.624218 1.634863 1.692777 1.617202 1.771062 1.664454 1.726443 1.520426 1.495042 1.518871 1.565340 1.579061 1.557145 1.371011 1.105205 1.217406 1.286808 1.658071 1.272935 1.347511 1.372040 1.355063 1.375030 1.479502 1.299401 1.394962 1.232393 1.383664 1.312335 1.715532 1.050166 1.292686 1.540716 1.505970 1.195581 1.745426 1.497682 1.511741 1.558193 1.844865 1.837283 1.166055 1.258769 1.144314 1.322827 1.487327 1.930757 1.478440 1.507541 1.479325 1.385511 1.481155 1.640205 2.269612 1.853472 1.631462 1.490649 1.405087 1.521278 1.733439 1.467129 1.259875 1.297165 1.419651 1.303517 1.225808 1.225884 1.379105 1.401953 1.481561 1.498147 1.575553 1.788308 1.680196 1.860873 1.695093 1.103663 1.947878 1.275389 1.042973 1.311604 1.305757 1.207236 1.366374 1.383329 1.363163 1.707230 1.437022 1.538702 1.536751 1.436457 1.477141 1.455178 1.414268 1.742389 1.366169 1.735472 1.442091 1.589078 1.518090 1.480771 1.947170 1.687293 1.766185 1.613249 1.853514 1.570950 2.005504 1.774117 1.712755 1.705104 1.779524 1.616966 1.841782 1.757805 1.541698 1.870049 1.766046 1.987049 1.945549 1.718027 2.049243 1.858446 1.843890 2.267757 1.976332 1.830863 1.832257 1.993368 1.870246 1.826626 1.891356 1.980179 2.168807 2.047883 2.178660 1.789288 2.176343 2.301160 2.657403 2.658106 2.020844 3.402428 2.344180 2.455734 1.760866 2.067447 2.018583 2.024162 2.220480 2.439991 2.475314 2.711421 2.478722 2.770459 2.679139 2.636236 2.401223 2.811219 2.777385 2.840858 2.752027 2.828228 2.921307 2.863399 2.955591 2.900266 2.857982 2.933627 2.892541 2.968027 2.965395 2.932930 3.000199 3.042969 2.939812 2.924957 2.921126 2.690535 2.642877 2.624661 2.881792 2.856200 2.694865 2.615231 2.726918 3.029487 2.708268 2.735246 2.923870 3.131090 2.881930 3.119186 2.979637 2.964746 2.932178 5.422970 5.458171 57.410857 57.409510 57.406700 57.412782 57.405888 57.410901 57.406397 57.405252 57.401221 57.403180 57.397682 57.402744 57.395495 57.398232 57.390985 57.397168 57.395209 57.383356 57.380865 57.383159 105.840398 105.839645</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.150916862306D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5218.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T15:38:16.000+02:00</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">-0.236424 -0.245802 -0.068595 -0.335823 0.257551 0.309161 0.507174 -0.392437 -0.426506 0.227734 0.207004 -0.385924 -0.417614 -0.233339 -0.224659 -0.381357 -0.363867 -0.243001 -0.248104 -0.240065 -0.229909 -0.230102 0.268097 0.248287 0.260244 0.236689 0.235348 0.235997 0.236169 0.253041 0.252725 0.234423 0.233896 0.235926 0.232015 0.232045</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">-9.96017 -9.92341 -9.92316 -9.92297 -9.92272 -9.92089 -9.92009 -9.91961 -9.90920 -9.90871 -9.90861 -9.90769 -9.90468 -9.90455 -9.90415 -9.90330 -9.90300 -0.98635 -0.95350 -0.81974 -0.78094 -0.77246 -0.74567 -0.69915 -0.68773 -0.67778 -0.67633 -0.66711 -0.62596 -0.60762 -0.56884 -0.55374 -0.55228 -0.53900 -0.53240 -0.49756 -0.49583 -0.47642 -0.45596 -0.44202 -0.43353 -0.42761 -0.41073 -0.40909 -0.40341 -0.39774 -0.38843 -0.38393 -0.38103 -0.37534 -0.36945 -0.35568 -0.34519 -0.33446 -0.33093 -0.32604 -0.31837 -0.31739 -0.31170 -0.30652 -0.29979 -0.27750 -0.27301 -0.25296 -0.24223 -0.23769 -0.22790 -0.22219 -0.21095 -0.18410</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.06357 -0.05348 -0.04530 -0.03931 -0.03226 -0.02473 0.04075 0.06963 0.07690 0.08399 0.09248 0.10133 0.10566 0.10796 0.11478 0.12155 0.12649 0.13069 0.13793 0.13921 0.14182 0.14721 0.15084 0.15113 0.15966 0.16253 0.16568 0.17111 0.18394 0.20311 0.20459 0.21224 0.21778 0.22607 0.22837 0.23842 0.24167 0.25022 0.25769 0.26045 0.26409 0.26826 0.27505 0.27784 0.28198 0.28837 0.29432 0.30303 0.30411 0.31628 0.33009 0.33389 0.33711 0.34545 0.34620 0.35564 0.35926 0.36009 0.36542 0.36608 0.36973 0.37755 0.37912 0.38240 0.38451 0.39154 0.39422 0.40012 0.40726 0.41246 0.41518 0.41956 0.42678 0.43091 0.43283 0.43672 0.44342 0.45559 0.45866 0.46473 0.47642 0.48476 0.49529 0.50537 0.50745 0.51358 0.52846 0.56284 0.56590 0.57477 0.58640 0.59347 0.60122 0.60929 0.61935 0.62135 0.62220 0.63538 0.64264 0.64425 0.65586 0.67166 0.67588 0.69397 0.70495 0.70787 0.71586 0.73418 0.74367 0.80689 0.83775 0.88483 0.89262 0.90079 0.90529 0.90897 0.91153 0.92527 0.93338 0.94224 0.96150 0.96448 0.98590 1.00198 1.01361 1.03664 1.04844 1.05948 1.06533 1.08206 1.10698 1.11698 1.12165 1.13280 1.14887 1.18089 1.18962 1.19527 1.21582 1.25081 1.27569 1.28309 1.31863 1.32155 1.35353 1.39844 1.45993 1.47876 1.50559 1.78340 1.86997 22.25414 22.32386 22.40810 22.51747 22.52787 22.54631 22.55583 22.56061 22.58078 22.59747 22.62801 22.64544 22.66290 22.66955 22.67696 22.68649 22.72150 22.77515 22.78160 22.79438 41.56657 41.60014</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"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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">1.13236 0.85928 0.94289 0.93502 0.97052 1.16970 1.27963 0.18750 0.37654 0.44166 1.13236 0.85931 0.94617 0.91634 1.01125 1.27229 1.13831 0.19935 0.44229 0.34499 1.17452 0.81353 0.73630 0.64237 0.82625 0.82694 0.84103 0.01554 0.02746 0.06984 1.17453 0.81381 0.74364 0.61898 0.77628 0.84388 0.90095 0.12228 0.11348 0.18979 1.17440 0.81374 0.75321 0.44518 0.79055 0.88582 0.91230 0.19812 -0.08720 -0.12966 1.17440 0.81381 0.75522 0.41825 0.78613 0.91228 0.88977 0.16278 -0.08636 -0.07955 1.17436 0.81387 0.75137 0.44129 0.89760 0.91530 0.78572 -0.19050 -0.20330 0.22623 1.17439 0.81400 0.75184 0.57056 0.77547 0.90851 0.92701 0.23124 0.08223 0.19002 1.17439 0.81404 0.75145 0.57158 0.77643 0.91308 0.92145 0.23033 0.10564 0.16145 1.17437 0.81398 0.77050 0.28728 0.77850 0.85657 0.92294 -0.04375 0.17671 0.02171 1.17438 0.81399 0.76924 0.29412 0.87228 0.85246 0.83171 -0.07843 0.17884 0.07146 1.17438 0.81398 0.75042 0.57287 0.91349 0.93765 0.76415 0.02002 0.20918 0.24304 1.17438 0.81399 0.75244 0.56260 0.94822 0.91319 0.75060 0.13494 0.10933 0.22590 1.17444 0.81414 0.75705 0.53108 0.76843 0.91025 0.91467 0.21203 0.02999 0.10114 1.17444 0.81415 0.75734 0.53238 0.76849 0.93295 0.89142 0.21669 0.15068 -0.02678 1.17435 0.81410 0.75038 0.55177 0.91143 0.80877 0.90577 0.02416 0.23951 0.18530 1.17436 0.81410 0.75090 0.54528 0.89827 0.80656 0.92039 0.03921 0.22856 0.16708 1.17441 0.81413 0.75480 0.52493 0.93178 0.91523 0.75792 0.11483 0.00294 0.24312 1.17442 0.81413 0.75478 0.53029 0.91303 0.93534 0.75554 -0.04884 0.15354 0.24656 1.17443 0.81415 0.75569 0.53621 0.93290 0.91204 0.75561 0.10399 0.01832 0.23752 1.17440 0.81419 0.75375 0.52308 0.91679 0.79365 0.89742 0.05767 0.22089 0.07222 1.17440 0.81420 0.75365 0.52329 0.93352 0.78972 0.88439 0.13605 0.20209 0.01242 0.51460 0.21321 0.51356 0.22181 0.51407 0.22992 0.51491 0.24191 0.51274 0.22125 0.51518 0.25539 0.51521 0.25539 0.51158 0.23706 0.51143 0.24015 0.51608 0.25732 0.51593 0.25686 0.51585 0.25492 0.51569 0.25655 0.51569 0.25604</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">-0.295106 -0.262661 0.026222 -0.297619 0.243551 0.253277 0.388040 -0.425259 -0.419833 0.241188 0.219964 -0.399171 -0.385598 -0.213220 -0.211756 -0.365544 -0.344708 -0.234083 -0.228762 -0.240854 -0.224057 -0.223720 0.272199 0.264632 0.256010 0.243182 0.266004 0.229431 0.229399 0.251358 0.248423 0.226601 0.227216 0.229229 0.227754 0.228269</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">4.03878830e-01 -8.23615178e-01 3.17065061e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0266 -2.0934 0.8059</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4669</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.2179 -114.6125 -124.6782</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4702 -0.4221 -0.4256</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.6183 3.2237 -6.8420 1.4702 -0.4221 -0.4256</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.5802 -37.0482 26.2999 12.4562 22.4146 -1.1620 -15.1248 -21.0995 6.7072 -20.9803</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4317.3253 -2436.6168 -835.9849 -182.1550 -44.1523 -88.3968 89.4919 -41.0004 148.6054 -1268.0303 -976.5244 -570.4105 75.8767 -34.0998 -113.5485</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">-919.7111789</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.25E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.326E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.6901246,2.3967417,-5.0868663,1.0930588,-0.3137982,-0.3164217</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4038788 -0.8236152 0.3170651</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.41365545"
                        y3="1.18966747"
                        z3="0.57469411">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011652 0.000010284 -0.000041045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000074067 0.000046712 0.000008627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000041854 0.000011485 0.000007321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000107185 -0.000074436 0.000035416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000050271 0.000016636 0.000001101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000048549 0.000052660 0.000024765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000065495 -0.000053641 0.000017571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000027033 -0.000035123 -0.000009631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000033291 -0.000018062 -0.000003772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000025372 -0.000004515 0.000015593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000046929 -0.000003448 -0.000036294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000024798 0.000014586 0.000001555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004615 0.000014436 -0.000019293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004895 0.000012487 0.000009389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000420 -0.000001891 -0.000018209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006894 -0.000005291 -0.000002671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009052 0.000003471 0.000002703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002400 0.000009658 0.000005816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002504 0.000004056 0.000009725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005735 -0.000012164 0.000008553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006711 0.000014620 0.000005857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007655 -0.000008992 -0.000018140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009803 -0.000001426 -0.000008078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000013432 0.000004555 0.000006878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008041 0.000003761 0.000000087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002640 -0.000002962 -0.000000742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008463 -0.000000285 0.000006027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000006091 0.000000697 0.000002268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003935 0.000001229 0.000004259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001325 0.000002528 -0.000003485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001571 0.000002657 -0.000003954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000003896 -0.000000561 0.000006863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003128 -0.000002207 -0.000000958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000005102 -0.000009705 0.000000628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000003549 0.000003111 -0.000009207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000790 0.000005081 -0.000005522</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.17034471"
                        y3="0.0459101"
                        z3="-1.9412122"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.57958567"
                        y3="0.23648568"
                        z3="0.01697069"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.07318268"
                        y3="-0.46842436"
                        z3="-1.36171602"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.50461057"
                        y3="-1.17686424"
                        z3="0.62549306"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.01434703"
                        y3="-1.77581747"
                        z3="-0.55526075"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.91043591"
                        y3="0.9595171"
                        z3="-0.03613533"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.74234471"
                        y3="-1.90584781"
                        z3="1.80108447"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.27829685"
                        y3="-3.14581784"
                        z3="-0.63965086"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.77171009"
                        y3="0.95060183"
                        z3="0.26253388"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.1534244"
                        y3="0.40104876"
                        z3="-0.9857604"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.12478659"
                        y3="0.23795139"
                        z3="0.08646128"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.95806877"
                        y3="2.35673348"
                        z3="-0.27442196"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.44070444"
                        y3="-3.29282237"
                        z3="1.73515328"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.05791763"
                        y3="-3.89644195"
                        z3="0.54685408"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.75461137"
                        y3="1.36685661"
                        z3="1.18112059"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.51342339"
                        y3="0.2727193"
                        z3="-1.3233444"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.36654722"
                        y3="0.90117698"
                        z3="-0.03114916"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.19969893"
                        y3="3.0185467"
                        z3="-0.38776696"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.40884236"
                        y3="2.29388647"
                        z3="-0.26935567"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.12193749"
                        y3="1.24691205"
                        z3="0.84267747"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.50128078"
                        y3="0.70272582"
                        z3="-0.4078473"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.80346792"
                        y3="-0.42537121"
                        z3="-2.18424913"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.12315965"
                        y3="-1.4488807"
                        z3="2.71992036"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.66155516"
                        y3="-3.62080937"
                        z3="-1.54835499"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.10079586"
                        y3="-0.84082624"
                        z3="0.27843411"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.02046143"
                        y3="2.91462335"
                        z3="-0.35179422"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.59018282"
                        y3="-3.91972352"
                        z3="2.62180523"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.27634572"
                        y3="-4.97059493"
                        z3="0.55330781"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.43343446"
                        y3="1.79109244"
                        z3="2.13752572"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.77638007"
                        y3="-0.14813587"
                        z3="-2.29887414"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.29834429"
                        y3="0.33300913"
                        z3="0.06746613"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.22444495"
                        y3="4.09931258"
                        z3="-0.56707604"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.37182889"
                        y3="2.80928025"
                        z3="-0.35781157"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.8862027"
                        y3="1.57639421"
                        z3="1.5542549"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.56032041"
                        y3="0.6095262"
                        z3="-0.66987608"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H14O2/c1-2-8-14(9-3-1)20-16-11-5-4-10-15(16)19(20)21-17-12-6-7-13-18(17)22-20/h1-13,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,14,22,21,12,13,9,8,17,16,7,6,5,11,10,4,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4s5;s3;s5;s6;s1;s2s10;s7;s7;s8;s9s14;s10;s11;s12;s13;s18s19;s16;s17s21;s4;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000143052</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H14O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.41366"
                        y3="1.18967"
                        z3="0.57469"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.17034"
                        y3="0.04591"
                        z3="-1.94121"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.57959"
                        y3="0.23649"
                        z3="0.01697"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.07318"
                        y3="-0.46842"
                        z3="-1.36172"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.50461"
                        y3="-1.17686"
                        z3="0.62549"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.01435"
                        y3="-1.77582"
                        z3="-0.55526"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.91044"
                        y3="0.95952"
                        z3="-0.03614"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.74235"
                        y3="-1.90585"
                        z3="1.80108"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.2783"
                        y3="-3.14582"
                        z3="-0.63965"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.77171"
                        y3="0.9506"
                        z3="0.26253"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.15342"
                        y3="0.40105"
                        z3="-0.98576"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.12479"
                        y3="0.23795"
                        z3="0.08646"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.95807"
                        y3="2.35673"
                        z3="-0.27442"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.4407"
                        y3="-3.29282"
                        z3="1.73515"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.05792"
                        y3="-3.89644"
                        z3="0.54685"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.75461"
                        y3="1.36686"
                        z3="1.18112"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.51342"
                        y3="0.27272"
                        z3="-1.32334"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.36655"
                        y3="0.90118"
                        z3="-0.03115"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.1997"
                        y3="3.01855"
                        z3="-0.38777"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.40884"
                        y3="2.29389"
                        z3="-0.26936"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.12194"
                        y3="1.24691"
                        z3="0.84268"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.50128"
                        y3="0.70273"
                        z3="-0.40785"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.80347"
                        y3="-0.42537"
                        z3="-2.18425"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.12316"
                        y3="-1.44888"
                        z3="2.71992"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.66156"
                        y3="-3.62081"
                        z3="-1.54836"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.1008"
                        y3="-0.84083"
                        z3="0.27843"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.02046"
                        y3="2.91462"
                        z3="-0.35179"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.59018"
                        y3="-3.91972"
                        z3="2.62181"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.27635"
                        y3="-4.9706"
                        z3="0.55331"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.43343"
                        y3="1.79109"
                        z3="2.13753"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.77638"
                        y3="-0.14814"
                        z3="-2.29887"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.29834"
                        y3="0.33301"
                        z3="0.06747"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.22445"
                        y3="4.09931"
                        z3="-0.56708"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.37183"
                        y3="2.80928"
                        z3="-0.35781"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.8862"
                        y3="1.57639"
                        z3="1.55426"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.56032"
                        y3="0.60953"
                        z3="-0.66988"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C 20 H 14 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H14O2/c1-2-8-14(9-3-1)20-16-11-5-4-10-15(16)19(20)21-17-12-6-7-13-18(17)22-20/h1-13,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,14,22,21,12,13,9,8,17,16,7,6,5,11,10,4,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4s5;s3;s5;s6;s1;s2s10;s7;s7;s8;s9s14;s10;s11;s12;s13;s18s19;s16;s17s21;s4;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;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-4680.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=000143052-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">000143052</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">0.000220 0.000057 0.121081 0.028840</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.097239e-05</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">1664.8843627515</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="-0.413655"
                                 y3="1.189667"
                                 z3="0.574694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.170345"
                                 y3="0.04591"
                                 z3="-1.941212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.579586"
                                 y3="0.236486"
                                 z3="0.016971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.073183"
                                 y3="-0.468424"
                                 z3="-1.361716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.504611"
                                 y3="-1.176864"
                                 z3="0.625493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.014347"
                                 y3="-1.775817"
                                 z3="-0.555261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.910436"
                                 y3="0.959517"
                                 z3="-0.036135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.742345"
                                 y3="-1.905848"
                                 z3="1.801084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.278297"
                                 y3="-3.145818"
                                 z3="-0.639651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.77171"
                                 y3="0.950602"
                                 z3="0.262534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.153424"
                                 y3="0.401049"
                                 z3="-0.98576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.124787"
                                 y3="0.237951"
                                 z3="0.086461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.958069"
                                 y3="2.356733"
                                 z3="-0.274422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.440704"
                                 y3="-3.292822"
                                 z3="1.735153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.057918"
                                 y3="-3.896442"
                                 z3="0.546854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.754611"
                                 y3="1.366857"
                                 z3="1.181121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.513423"
                                 y3="0.272719"
                                 z3="-1.323344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.366547"
                                 y3="0.901177"
                                 z3="-0.031149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.199699"
                                 y3="3.018547"
                                 z3="-0.387767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.408842"
                                 y3="2.293886"
                                 z3="-0.269356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.121937"
                                 y3="1.246912"
                                 z3="0.842677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.501281"
                                 y3="0.702726"
                                 z3="-0.407847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.803468"
                                 y3="-0.425371"
                                 z3="-2.184249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.12316"
                                 y3="-1.448881"
                                 z3="2.71992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.661555"
                                 y3="-3.620809"
                                 z3="-1.548355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.100796"
                                 y3="-0.840826"
                                 z3="0.278434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.020461"
                                 y3="2.914623"
                                 z3="-0.351794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.590183"
                                 y3="-3.919724"
                                 z3="2.621805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.276346"
                                 y3="-4.970595"
                                 z3="0.553308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.433434"
                                 y3="1.791092"
                                 z3="2.137526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.77638"
                                 y3="-0.148136"
                                 z3="-2.298874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.298344"
                                 y3="0.333009"
                                 z3="0.067466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.224445"
                                 y3="4.099313"
                                 z3="-0.567076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.371829"
                                 y3="2.80928"
                                 z3="-0.357812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.886203"
                                 y3="1.576394"
                                 z3="1.554255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.56032"
                                 y3="0.609526"
                                 z3="-0.669876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14O2/c1-2-8-14(9-3-1)20-16-11-5-4-10-15(16)19(20)21-17-12-6-7-13-18(17)22-20/h1-13,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,14,22,21,12,13,9,8,17,16,7,6,5,11,10,4,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4s5;s3;s5;s6;s1;s2s10;s7;s7;s8;s9s14;s10;s11;s12;s13;s18s19;s16;s17s21;s4;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.865404 0.000000 1.485307 2.633070 0.000000 2.595373 1.465168 1.629147 0.000000 2.538949 3.299792 1.540610 2.153373 0.000000 3.202199 2.577410 2.167097 1.537240 1.411837 0.000000 2.414017 3.735667 1.515505 2.677999 2.641632 3.368486 0.000000 3.524568 4.633845 2.792695 3.537975 1.403549 2.469666 3.598628 0.000000 4.504374 3.560469 3.550647 2.795238 2.467856 1.403448 4.691328 2.921716 0.000000 1.413828 2.456950 2.469586 2.838213 3.136796 3.360379 3.694250 4.104499 4.452514 0.000000 2.466522 1.416141 2.915801 2.419732 3.485842 3.102145 4.210538 4.633978 4.026929 1.416316 0.000000 3.696580 4.753577 2.546150 3.450865 3.026149 3.760573 1.417863 3.634809 4.853670 4.951218 5.388485 0.000000 2.776349 4.231438 2.545697 3.566022 3.925391 4.575467 1.418190 4.894416 5.950865 4.022036 4.608153 2.445548 0.000000 4.708429 5.220945 3.927780 4.207481 2.390127 2.780122 4.835283 1.420926 2.485612 5.006998 5.270441 4.731685 6.185326 0.000000 5.098610 4.792714 4.215244 3.925702 2.778260 2.391010 5.272061 2.485152 1.421196 5.148957 5.020805 5.237822 6.621246 1.423037 0.000000 2.424711 3.742160 3.708079 4.222641 4.171543 4.534154 4.838419 4.829457 5.459998 1.408249 2.447363 6.086052 5.030687 5.677112 5.947837 0.000000 3.748587 2.433766 4.307027 3.662582 4.695088 4.151098 5.616658 5.711372 4.756035 2.451142 1.407135 6.786353 5.948157 6.140245 5.728879 2.836420 0.000000 4.827070 5.919206 3.845153 4.698850 4.434409 5.136403 2.456809 4.936730 6.190559 6.145477 6.608436 1.412681 2.824640 6.010133 6.551880 7.238601 8.009910 0.000000 4.162627 5.508815 3.843003 4.783581 5.088386 5.758511 2.454679 5.922780 7.082323 5.423486 5.988724 2.821740 1.411556 7.207789 7.700822 6.375210 7.313062 2.443761 0.000000 5.018784 6.243062 4.356384 5.255620 5.299989 5.996316 2.842000 5.947074 7.190047 6.347168 6.867270 2.449953 2.451584 7.139712 7.677129 7.367383 8.243682 1.413566 1.414631 0.000000 3.718393 4.231352 4.879249 5.039916 5.227505 5.310364 6.102822 5.875345 6.022204 2.438838 2.816684 7.355602 6.280612 6.497953 6.561848 1.413687 2.451732 8.540343 7.632761 8.666427 0.000000 4.232161 3.725285 5.119869 4.817383 5.446063 5.153232 6.427614 6.259365 5.718271 2.821597 2.436683 7.656192 6.669089 6.706718 6.465855 2.452905 1.413826 8.878044 8.041674 9.052141 1.415574 0.000000 3.420746 2.043798 2.309447 1.100786 2.923817 2.258322 2.785262 4.251873 3.310110 3.809408 3.295839 3.314309 3.566601 4.869865 4.499916 5.215144 4.456909 4.369336 4.563972 4.905089 6.018175 5.706888 0.000000 3.731720 5.405619 3.231388 4.327066 2.200732 3.473207 3.743798 1.094577 4.016266 4.491830 5.281128 3.713088 4.913843 2.199007 3.479614 5.033229 6.388254 4.859086 5.824744 5.808596 6.188892 6.785770 5.020025 0.000000 5.263979 3.722638 4.343892 3.242253 3.472524 2.201607 5.466382 4.016313 1.094644 5.040790 4.326376 5.647923 6.649537 3.479077 2.197783 6.058691 4.831495 6.930518 7.767708 7.894833 6.433194 5.893828 3.572321 5.110837 0.000000 4.069648 4.894464 2.754172 3.463411 2.640748 3.330979 2.181088 3.002503 4.192152 5.191414 5.545022 1.095988 3.440328 3.900052 4.402989 6.322539 6.895910 2.175441 3.917699 3.440564 7.539555 7.787497 3.393395 3.200255 5.022026 0.000000 2.427044 3.944033 2.739120 3.655446 4.238096 4.801447 2.171206 5.286698 6.204722 3.468573 4.097989 3.432904 1.093772 6.574484 6.954213 4.358506 5.336635 3.918299 2.182011 3.445756 5.536450 5.948552 3.815827 5.337241 6.853671 4.339168 0.000000 5.595018 6.296573 4.905034 5.295961 3.393503 3.875780 5.710929 2.180008 3.462699 5.904640 6.261867 5.489850 7.046500 1.096130 2.173936 6.419592 7.069679 6.673843 8.000419 7.845376 7.215504 7.514575 5.945935 2.529576 4.364222 4.612394 7.465637 0.000000 6.161829 5.673375 5.304146 4.905001 3.873951 3.394118 6.347888 3.462275 2.180130 6.114020 5.894634 6.238157 7.705030 2.173900 1.096156 6.833685 6.441493 7.508379 8.763270 8.683343 7.316399 7.138660 5.414728 4.365237 2.527310 5.341876 8.042237 2.476668 0.000000 2.623674 4.612717 3.998980 4.861403 4.441522 5.095643 4.928035 4.885297 6.060562 2.158679 3.430093 6.124780 5.042097 5.853952 6.365639 1.094459 3.930579 7.192694 6.294119 7.270669 2.196317 3.455352 5.836778 4.846232 6.783358 6.403977 4.403229 6.479985 7.272083 0.000000 4.621150 2.637611 4.948284 3.974919 5.285555 4.478743 6.219868 6.349652 4.896499 3.433182 2.158671 7.311976 6.576981 6.629195 5.997910 3.930595 1.094497 8.517681 7.895941 8.779537 3.454694 2.196686 4.589663 7.133423 4.724920 7.376848 6.015089 7.583194 6.606156 5.024515 0.000000 5.798110 6.779465 4.720015 5.476054 5.056776 5.723247 3.446907 5.364237 6.610687 7.099657 7.526139 2.175718 3.920432 6.286851 6.841609 8.195069 8.921055 1.095804 3.438555 2.179381 9.496203 9.818109 5.084218 5.257643 7.332390 2.500323 5.014060 6.839383 7.709827 8.135819 9.390510 0.000000 4.796400 6.134534 4.717820 5.605901 6.054565 6.694925 3.444828 6.915993 8.047757 5.963573 6.540178 3.917545 2.173923 8.227584 8.714749 6.802325 7.785475 3.437977 1.095819 2.179679 8.005806 8.440912 5.380441 6.782492 8.698516 5.013497 2.511450 9.022929 9.786421 6.682391 8.369677 4.346119 0.000000 6.079847 7.276222 5.452094 6.310849 6.367578 7.054411 3.937809 6.951646 8.213802 7.407406 7.926117 3.443590 3.444635 8.119861 8.675672 8.395709 9.290538 2.181320 2.182393 1.095810 9.696069 10.095463 5.888018 6.756890 8.897481 4.345765 4.352647 8.776204 9.657043 8.257454 9.808351 2.513599 2.513809 0.000000 4.594865 5.326187 5.833819 6.105709 6.124043 6.301013 7.007437 6.623253 6.953079 3.429319 3.911674 8.253594 7.127205 7.219275 7.367437 2.174125 3.444513 9.411844 8.439968 9.499380 1.094990 2.182041 7.096184 6.828141 7.381379 8.441731 6.349217 7.831844 8.069433 2.530292 4.364896 10.367331 8.754872 10.507294 0.000000 5.326695 4.604980 6.189456 5.777281 6.453879 6.064644 7.505752 7.221934 6.480994 3.916540 3.427854 8.725892 7.728861 7.551475 7.215304 3.445540 2.174913 9.951669 9.089604 10.118383 2.182435 1.094947 6.622849 7.771529 6.531872 8.832765 6.980066 8.317329 7.781665 4.365206 2.531823 10.887181 9.453109 11.155635 2.517146 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="-0.19467"
                                 y3="-1.10798"
                                 z3="-0.7958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.192138"
                                 y3="-0.554029"
                                 z3="1.832648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.587807"
                                 y3="-0.088581"
                                 z3="-0.051022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.063916"
                                 y3="0.273335"
                                 z3="1.397561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.249026"
                                 y3="1.365266"
                                 z3="-0.431857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.363701"
                                 y3="1.659943"
                                 z3="0.805484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.032553"
                                 y3="-0.546249"
                                 z3="-0.053225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.357048"
                                 y3="2.308009"
                                 z3="-1.466031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.916962"
                                 y3="2.91759"
                                 z3="1.09165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.577396"
                                 y3="-1.183743"
                                 z3="-0.510777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.074986"
                                 y3="-0.927445"
                                 z3="0.790248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.08591"
                                 y3="0.401678"
                                 z3="-0.006219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.346375"
                                 y3="-1.929178"
                                 z3="-0.036299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.208074"
                                 y3="3.583408"
                                 z3="-1.195801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.830005"
                                 y3="3.879796"
                                 z3="0.049347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.448742"
                                 y3="-1.622327"
                                 z3="-1.526436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.438539"
                                 y3="-1.114958"
                                 z3="1.082808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.430819"
                                 y3="-0.025423"
                                 z3="0.060663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.690941"
                                 y3="-2.354239"
                                 z3="0.026593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.738533"
                                 y3="-1.404981"
                                 z3="0.077983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.817872"
                                 y3="-1.819483"
                                 z3="-1.234677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.312129"
                                 y3="-1.5683"
                                 z3="0.067808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.64976"
                                 y3="0.235155"
                                 z3="2.234782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.831409"
                                 y3="2.087402"
                                 z3="-2.427495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.39707"
                                 y3="3.156844"
                                 z3="2.045851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.856262"
                                 y3="1.473142"
                                 z3="-0.026603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.533452"
                                 y3="-2.658996"
                                 z3="-0.089765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.170774"
                                 y3="4.363464"
                                 z3="-1.964971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.252002"
                                 y3="4.879795"
                                 z3="0.202569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.038714"
                                 y3="-1.816358"
                                 z3="-2.522463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.791056"
                                 y3="-0.916336"
                                 z3="2.099767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.236339"
                                 y3="0.71672"
                                 z3="0.094534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.921885"
                                 y3="-3.425419"
                                 z3="0.034204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.781755"
                                 y3="-1.736777"
                                 z3="0.126969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.494308"
                                 y3="-2.166581"
                                 z3="-2.022688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.372622"
                                 y3="-1.720697"
                                 z3="0.293727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 14 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.21279999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14O2/c1-2-8-14(9-3-1)20-16-11-5-4-10-15(16)19(20)21-17-12-6-7-13-18(17)22-20/h1-13,19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,14,22,21,12,13,9,8,17,16,7,6,5,11,10,4,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4s5;s3;s5;s6;s1;s2s10;s7;s7;s8;s9s14;s10;s11;s12;s13;s18s19;s16;s17s21;s4;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4144953 0.2450507 0.1830029</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= 11551 LenP2D= 37613.</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= 5.90D-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= 242 242 242 242 242 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">-919.447309899460</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.512686744192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065376844733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.638013780595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125327036403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.233753138375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.404260642220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.670061683319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.436308544944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.710587299199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040525615880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711069980870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000482681671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711129277513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059296642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711131098432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001820919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711131154033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711131263021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711131528579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711131675607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711131692706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711131693440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711131693474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-919.711131693478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-919.711131693</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.150919840388e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.470356089999e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.970668611515e+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=484408883.</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= 4.56D+02 8.64D+00.</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= 9.93D+01 2.02D+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= 7.40D-01 7.17D-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= 4.54D-04 2.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 8.51D-08 2.01D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 9.07D-12 1.91D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.17D-15 3.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 537 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 211.44 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">258.893 0.575 214.153 -6.269 4.517 161.262</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">445.821 -1.962 391.583 -32.144 17.284 356.647</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">PT3672.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T15:53:39.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-18.79415 -18.79306 -9.98576 -9.97507 -9.96074 -9.96015 -9.92340 -9.92315 -9.92297 -9.92272 -9.92088 -9.92009 -9.91961 -9.90920 -9.90872 -9.90861 -9.90769 -9.90467 -9.90455 -9.90413 -9.90328 -9.90299 -0.98635 -0.95349 -0.81974 -0.78094 -0.77245 -0.74566 -0.69915 -0.68773 -0.67777 -0.67633 -0.66710 -0.62596 -0.60762 -0.56883 -0.55374 -0.55227 -0.53900 -0.53240 -0.49755 -0.49583 -0.47643 -0.45596 -0.44202 -0.43353 -0.42761 -0.41073 -0.40909 -0.40341 -0.39774 -0.38843 -0.38393 -0.38103 -0.37534 -0.36944 -0.35567 -0.34518 -0.33445 -0.33093 -0.32604 -0.31837 -0.31739 -0.31170 -0.30652 -0.29979 -0.27749 -0.27300 -0.25295 -0.24223 -0.23770 -0.22790 -0.22219 -0.21095 -0.18409</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.06357 -0.05348 -0.04531 -0.03930 -0.03225 -0.02471 0.04078 0.06962 0.07691 0.08400 0.09249 0.10133 0.10568 0.10797 0.11478 0.12158 0.12650 0.13068 0.13793 0.13921 0.14183 0.14723 0.15084 0.15113 0.15966 0.16254 0.16569 0.17111 0.18395 0.20310 0.20463 0.21230 0.21777 0.22614 0.22842 0.23849 0.24168 0.25025 0.25776 0.26045 0.26410 0.26831 0.27508 0.27785 0.28196 0.28837 0.29434 0.30304 0.30413 0.31627 0.33015 0.33393 0.33711 0.34547 0.34620 0.35568 0.35927 0.36008 0.36547 0.36607 0.36976 0.37759 0.37913 0.38242 0.38450 0.39150 0.39427 0.40014 0.40726 0.41249 0.41516 0.41963 0.42677 0.43088 0.43279 0.43674 0.44344 0.45558 0.45865 0.46472 0.47642 0.48478 0.49530 0.50538 0.50750 0.51363 0.52848 0.56291 0.56590 0.57482 0.58639 0.59344 0.60124 0.60931 0.61935 0.62134 0.62223 0.63539 0.64266 0.64426 0.65591 0.67170 0.67593 0.69400 0.70500 0.70792 0.71587 0.73418 0.74369 0.80691 0.83780 0.88483 0.89266 0.90080 0.90531 0.90898 0.91153 0.92528 0.93338 0.94226 0.96150 0.96450 0.98592 1.00201 1.01371 1.03669 1.04846 1.05950 1.06534 1.08210 1.10712 1.11698 1.12165 1.13284 1.14892 1.18087 1.18962 1.19526 1.21576 1.25079 1.27569 1.28310 1.31860 1.32156 1.35355 1.39842 1.45992 1.47875 1.50559 1.78345 1.86998 22.25415 22.32387 22.40810 22.51747 22.52789 22.54632 22.55583 22.56061 22.58079 22.59747 22.62802 22.64545 22.66291 22.66956 22.67697 22.68649 22.72149 22.77516 22.78160 22.79438 41.56657 41.60014</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">-0.295202 -0.262756 0.026123 -0.297698 0.243554 0.253685 0.388083 -0.425332 -0.419891 0.241450 0.220238 -0.399100 -0.385816 -0.213289 -0.211839 -0.365786 -0.344772 -0.234140 -0.228791 -0.240822 -0.224024 -0.223676 0.272144 0.264628 0.255934 0.243196 0.266066 0.229444 0.229419 0.251401 0.248485 0.226629 0.227235 0.229227 0.227732 0.228261</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">-0.295202 -0.262756 0.026123 -0.025553 0.243554 0.253685 0.388083 -0.160705 -0.163957 0.241450 0.220238 -0.155903 -0.119750 0.016156 0.017580 -0.114386 -0.096287 -0.007511 -0.001556 -0.011594 0.003708 0.004586</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">2.41085174e-01 9.25660979e-01 -1.65041417e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.58892693e+02 5.74655405e-01 2.14153153e+02 -6.26877226e+00 4.51734332e+00 1.61262283e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.3094 -4.7376 -0.0008 0.0002 0.0005 6.7065 28.9379 37.4637 47.8454</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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">28.8442 37.4331 47.8270 69.1491 87.6683 129.0253 169.2351 220.6044 234.0902 266.6885 278.4204 305.9366 324.2903 356.6083 401.9229 404.4371 435.5437 449.2346 501.5821 509.6145 539.9649 540.9591 570.6287 591.5574 615.6105 617.4015 626.0754 678.0695 698.9751 704.0679 719.1957 737.5114 754.6255 756.2147 761.2170 769.4891 830.3388 834.0025 850.3809 859.0806 882.3762 892.8052 929.3454 937.7611 952.6008 956.3822 967.2456 984.0901 987.0447 989.8973 994.4193 995.7157 999.9898 1001.5270 1025.5091 1030.4656 1076.6741 1084.5367 1092.9829 1136.4667 1152.4113 1156.7268 1160.8631 1164.5633 1172.6728 1188.1808 1204.0577 1227.0766 1257.8571 1270.2365 1279.2848 1315.2843 1316.6942 1380.1262 1389.5739 1402.2486 1435.1763 1439.5637 1444.0520 1446.9640 1471.5007 1483.0543 1589.8887 1597.2955 1604.5355 1606.0656 1613.7886 1621.8619 3079.2092 3123.7952 3127.6026 3132.6598 3136.4052 3142.2003 3144.8685 3150.6128 3155.6084 3159.1108 3163.3904 3165.4766 3172.1247 3174.8631</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">3.8073 5.5373 4.9683 4.8713 4.6142 4.0126 6.2621 5.8463 5.0909 5.7477 5.3776 5.1225 6.8523 5.5878 2.9999 3.2718 3.6211 4.1734 4.9458 4.4718 4.3937 6.3403 5.3531 5.5309 6.1601 5.3534 6.5770 6.2499 4.6522 1.8992 4.6868 5.2906 2.6477 1.2806 1.7337 1.8791 4.5912 4.6152 1.4666 1.2478 1.4321 2.8524 1.3768 1.8145 4.0514 1.6737 1.2973 1.5500 3.9268 6.1119 1.3519 5.0526 1.8287 1.6709 2.0260 2.0950 2.2795 2.5196 1.8174 1.6068 1.7624 1.4405 1.1249 1.4087 1.0557 1.1202 2.3151 3.1865 1.7729 1.4772 2.8181 1.3089 1.3304 8.4795 8.9873 6.2342 2.2425 2.4454 2.5950 2.3726 2.9429 2.3528 6.2196 7.6447 7.3709 7.2018 6.2296 7.8370 1.0878 1.0848 1.0858 1.0883 1.0852 1.0902 1.0936 1.0901 1.0959 1.0974 1.0947 1.0999 1.0981 1.1005</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0019 0.0046 0.0067 0.0137 0.0209 0.0394 0.1057 0.1676 0.1644 0.2409 0.2456 0.2825 0.4246 0.4187 0.2855 0.3153 0.4047 0.4962 0.7331 0.6842 0.7548 1.0932 1.0270 1.1404 1.3755 1.2023 1.5189 1.6931 1.3392 0.5547 1.4283 1.6955 0.8883 0.4315 0.5919 0.6555 1.8650 1.8914 0.6249 0.5426 0.6570 1.3396 0.7006 0.9401 2.1661 0.9020 0.7151 0.8844 2.2541 3.5286 0.7877 2.9514 1.0774 0.9875 1.2554 1.3107 1.5569 1.7461 1.2792 1.2228 1.3790 1.1356 0.8931 1.1256 0.8553 0.9317 1.9775 2.8269 1.6527 1.4043 2.7174 1.3341 1.3589 9.5161 10.2245 7.2224 2.7214 2.9859 3.1882 2.9267 3.7545 3.0490 9.2629 11.4916 11.1808 10.9451 9.5588 12.1458 6.0768 6.2367 6.2576 6.2927 6.2897 6.3422 6.3727 6.3751 6.4297 6.4529 6.4546 6.4934 6.5099 6.5357</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.0549 0.8719 0.6925 0.6669 0.4888 0.2965 4.5396 0.2875 0.2414 0.5186 0.1590 0.0695 6.1825 0.9410 1.4941 5.7690 3.0800 4.6159 6.1651 8.1266 0.1853 2.2892 12.3734 2.3660 2.8681 20.9307 2.7768 2.4482 2.3124 43.2443 2.1447 10.8189 34.1915 113.1142 51.1354 52.0093 4.5197 15.3619 1.5029 0.3669 4.8429 27.1729 4.7776 22.3458 28.4946 8.4742 0.0804 9.7660 69.0769 3.8425 2.1261 24.1930 1.4640 11.7151 47.6824 18.0176 1.4948 17.6103 1.4685 3.1148 2.4769 10.2636 5.5042 14.2099 0.5329 10.0642 11.4343 279.2975 5.6327 1.6036 19.7185 20.3864 1.3374 0.1735 12.5368 17.7874 17.5229 5.7810 2.4580 5.4043 187.9866 16.8349 0.0242 17.9498 1.2202 0.4895 7.3324 2.6729 17.4008 1.4152 1.1796 4.1020 1.6895 12.1329 26.4387 15.0604 16.5881 31.9996 13.3082 27.7564 11.0092 15.8922</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" 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>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.01989 0.01176 0.00878</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.41450 0.24505 0.18300</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="102">41.50 53.86 68.81 99.49 126.14 185.64 243.49 317.40 336.80 383.70 400.58 440.17 466.58 513.08 578.28 581.89 626.65 646.35 721.66 733.22 776.89 778.32 821.01 851.12 885.73 888.30 900.78 975.59 1005.67 1013.00 1034.76 1061.11 1085.74 1088.02 1095.22 1107.12 1194.67 1199.94 1223.51 1236.02 1269.54 1284.55 1337.12 1349.23 1370.58 1376.02 1391.65 1415.88 1420.14 1424.24 1430.75 1432.61 1438.76 1440.97 1475.48 1482.61 1549.09 1560.40 1572.56 1635.12 1658.06 1664.27 1670.22 1675.54 1687.21 1709.52 1732.37 1765.49 1809.77 1827.58 1840.60 1892.40 1894.43 1985.69 1999.28 2017.52 2064.90 2071.21 2077.67 2081.86 2117.16 2133.78 2287.49 2298.15 2308.57 2310.77 2321.88 2333.49 4430.29 4494.44 4499.92 4507.19 4512.58 4520.92 4524.76 4533.02 4540.21 4545.25 4551.41 4554.41 4563.97 4567.91</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.277141</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.293515</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.294459</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.232109</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-919.433991</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-919.417617</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-919.416673</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-919.479022</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">184.183</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">67.845</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">131.226</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.851</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.113</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">182.406</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">61.884</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">54.261</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.907</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.391</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.905</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.177</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.958</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.711</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.961</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.880</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.444</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.647</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.810</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.954</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.847</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.672</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.734</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.618</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.679</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.713</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.543</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.696</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.662</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.384</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.709</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.288</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.732</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.562</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.137</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.466</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.956</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.770</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.461</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.946</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.796</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.393</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.841</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.808</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.363</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.798</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.857</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.247</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.654</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.865</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.229</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.635</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.895</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.162</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.565</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.896</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.160</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.563</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.095</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.503</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.050</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.464</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.999</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.424</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.995</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.421</scalar>
                        </list>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.516570e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.713129</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">47.693743</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.426626e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.630047</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">12.963662</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.190209e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.279231</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.063633</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.636579e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.803852</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.666448</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6128 2.3528 -0.4195</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4672</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.7242 -115.1630 -124.5065</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.4175 0.4237 1.1304</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.0737 2.6349 -6.7086 -1.4175 0.4237 1.1304</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.4684 36.4080 -10.1644 4.1192 -28.7102 7.8381 -20.5878 12.9268 -10.2755 -15.2514</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4413.7539 -2490.1213 -777.9131 56.7040 -8.3502 -171.3062 -29.9634 -0.1226 14.4749 -1222.6399 -988.0385 -555.2286 30.9046 -5.3398 33.7782</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-919.7111317</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.197E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.707E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2771411</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2935149</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4038341 -0.8237156 0.3172059</array>
                  <array dataType="xsd:double"
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">0.000009738 -0.000009900 0.000005061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000001523 0.000010097 -0.000006590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">-0.000010002 0.000007088 -0.000009826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">0.000001909 -0.000004432 0.000010383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.68" size="3">0.000001864 0.000003724 0.000003524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">0.000003415 -0.000007797 0.000005181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">-0.000005216 0.000010477 -0.000018334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">-0.000007022 -0.000006242 -0.000000547</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.170345"
                        y3="0.04591"
                        z3="-1.941212"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.579586"
                        y3="0.236486"
                        z3="0.016971"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.073183"
                        y3="-0.468424"
                        z3="-1.361716"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.504611"
                        y3="-1.176864"
                        z3="0.625493"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.014347"
                        y3="-1.775817"
                        z3="-0.555261"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.910436"
                        y3="0.959517"
                        z3="-0.036135"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.742345"
                        y3="-1.905848"
                        z3="1.801084"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.278297"
                        y3="-3.145818"
                        z3="-0.639651"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.77171"
                        y3="0.950602"
                        z3="0.262534"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.153424"
                        y3="0.401049"
                        z3="-0.98576"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.124787"
                        y3="0.237951"
                        z3="0.086461"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.958069"
                        y3="2.356733"
                        z3="-0.274422"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.440704"
                        y3="-3.292822"
                        z3="1.735153"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.057918"
                        y3="-3.896442"
                        z3="0.546854"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.754611"
                        y3="1.366857"
                        z3="1.181121"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.513423"
                        y3="0.272719"
                        z3="-1.323344"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.366547"
                        y3="0.901177"
                        z3="-0.031149"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.199699"
                        y3="3.018547"
                        z3="-0.387767"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.408842"
                        y3="2.293886"
                        z3="-0.269356"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.121937"
                        y3="1.246912"
                        z3="0.842677"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.501281"
                        y3="0.702726"
                        z3="-0.407847"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.803468"
                        y3="-0.425371"
                        z3="-2.184249"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.12316"
                        y3="-1.448881"
                        z3="2.71992"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.661555"
                        y3="-3.620809"
                        z3="-1.548355"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.100796"
                        y3="-0.840826"
                        z3="0.278434"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.020461"
                        y3="2.914623"
                        z3="-0.351794"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.590183"
                        y3="-3.919724"
                        z3="2.621805"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.276346"
                        y3="-4.970595"
                        z3="0.553308"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.433434"
                        y3="1.791092"
                        z3="2.137526"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.77638"
                        y3="-0.148136"
                        z3="-2.298874"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.298344"
                        y3="0.333009"
                        z3="0.067466"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.224445"
                        y3="4.099313"
                        z3="-0.567076"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.371829"
                        y3="2.80928"
                        z3="-0.357812"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.886203"
                        y3="1.576394"
                        z3="1.554255"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.56032"
                        y3="0.609526"
                        z3="-0.669876"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.21279999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H14O2/c1-2-8-14(9-3-1)20-16-11-5-4-10-15(16)19(20)21-17-12-6-7-13-18(17)22-20/h1-13,19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,18,19,15,14,22,21,12,13,9,8,17,16,7,6,5,11,10,4,3,2,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:36OOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4s5;s3;s5;s6;s1;s2s10;s7;s7;s8;s9s14;s10;s11;s12;s13;s18s19;s16;s17s21;s4;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
