<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-C203-8</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">UVIQOSKI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">TScyc_a optimization</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2022</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">47</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">47</scalar>
               </parameter>
               <parameter dictRef="cc:betae">
                  <scalar dataType="xsd:integer">95</scalar>
               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">95</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">430</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(5D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVPP</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H19O)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H19O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVPP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FTS</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#UwB97XD/Def2SVPP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt=(CalcFC,TS,NoEigen)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,solvent=TetraHydroFuran)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#Integral=(ecpacc=13,acc2e=13,SuperFineGrid)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(Conver=10)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">POP=None</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="-1"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.14904"
                        y3="2.25561"
                        z3="0.21653"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.27869"
                        y3="3.65183"
                        z3="0.36361"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.46131"
                        y3="4.30598"
                        z3="0.0603"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.55966"
                        y3="3.57102"
                        z3="-0.40923"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.43436"
                        y3="2.19846"
                        z3="-0.5709"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.24754"
                        y3="1.49549"
                        z3="-0.27036"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.59155"
                        y3="4.20014"
                        z3="0.73626"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.53054"
                        y3="5.39118"
                        z3="0.18417"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.49636"
                        y3="4.07267"
                        z3="-0.66891"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.27167"
                        y3="1.63404"
                        z3="-0.99231"/>
                  <atom elementType="O"
                        id="a11"
                        x3="1.0596"
                        y3="1.77979"
                        z3="0.58394"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.32468"
                        y3="0.42568"
                        z3="0.79061"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.64024"
                        y3="-0.00788"
                        z3="0.57153"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.66208"
                        y3="-0.07819"
                        z3="1.50161"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.05338"
                        y3="-1.32338"
                        z3="0.96216"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.31136"
                        y3="-1.81364"
                        z3="0.6482"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.2425"
                        y3="-1.04195"
                        z3="-0.06743"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.85922"
                        y3="0.24761"
                        z3="-0.46011"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.60235"
                        y3="0.75997"
                        z3="-0.15949"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.34981"
                        y3="-1.95129"
                        z3="1.5206"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.58126"
                        y3="-2.82678"
                        z3="0.97003"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.23446"
                        y3="-1.43513"
                        z3="-0.30879"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.56512"
                        y3="0.87421"
                        z3="-1.01912"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.33489"
                        y3="1.7708"
                        z3="-0.4806"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.09618"
                        y3="0.05804"
                        z3="-0.56151"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.02761"
                        y3="-0.94587"
                        z3="-0.15055"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.15923"
                        y3="-0.33042"
                        z3="-1.06005"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.23868"
                        y3="-0.66973"
                        z3="0.55708"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.72511"
                        y3="-2.32752"
                        z3="-0.39793"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.43259"
                        y3="-1.7059"
                        z3="-1.33273"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.11161"
                        y3="-1.67084"
                        z3="0.92227"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.46929"
                        y3="0.35946"
                        z3="0.83961"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.65108"
                        y3="-3.33263"
                        z3="-0.02239"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.47655"
                        y3="-2.67064"
                        z3="-1.00503"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-3.83253"
                        y3="-3.02306"
                        z3="0.61683"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.02581"
                        y3="-1.41532"
                        z3="1.46786"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.40118"
                        y3="-4.37688"
                        z3="-0.2409"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.53436"
                        y3="-3.81121"
                        z3="0.90483"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.79139"
                        y3="0.4195"
                        z3="-1.54532"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-0.19867"
                        y3="-4.03957"
                        z3="-1.26038"/>
                  <atom elementType="C"
                        id="a41"
                        x3="1.67594"
                        y3="-2.05659"
                        z3="-1.92222"/>
                  <atom elementType="C"
                        id="a42"
                        x3="2.00611"
                        y3="-3.40534"
                        z3="-2.11132"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.36073"
                        y3="-1.29103"
                        z3="-2.22203"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.9430"
                        y3="-3.6696"
                        z3="-2.55551"/>
                  <atom elementType="C"
                        id="a45"
                        x3="1.09732"
                        y3="-4.42131"
                        z3="-1.71343"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.37993"
                        y3="-5.45256"
                        z3="-1.75301"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.95743"
                        y3="-4.77959"
                        z3="-1.11356"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
               </bondArray>
               <formula concise="C27H19O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.28829999999977</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H19O/c1-2-10-20(11-3-1)19-28-27-17-9-8-16-25(27)26-18-21-12-4-5-13-22(21)23-14-6-7-15-24(23)26/h1-19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,42,45,35,31,4,3,15,19,41,40,33,28,5,2,27,12,13,30,34,29,26,6,25,1,11/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3HHHHOC3C3HC3C3C3C3C3HHHHHC3C3C3C3C3C3C3HC3C3C3HHHHC3C3C3HHC3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s11;s12;s12;s13;s15;s16;s17;s13s18;s15;s16;s17;s18;s19;s6;s25;s25;s26;s26;s27;s28;s28;s29;s29s30;s31s33;s31;s33;s35;s27;s34;s30;s41;s41;s42;s40s42;s45;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16.exe</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/38820/uviqoski.CLw7DqTyJx/Gau-3528339.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/38820/uviqoski.CLw7DqTyJx/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=211Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=TScyc_a.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#UwB97XD/Def2SVPP Opt=(CalcFC,TS,NoEigen) SCRF=(PCM,solvent=TetraHydro</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=20,26=6,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=202,11=2,25=1,27=13,30=1,53=13,70=2201,71=2,72=20,74=-58,75=-7,116=2,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=10,38=5,53=20,87=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11,87=13/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,87=13/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1,87=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/10=1,25=1,87=13/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,18=20,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=202,11=2,25=1,27=13,30=1,53=13,70=2205,71=1,72=20,74=-58,75=-7,116=2/1,2,3</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=2,6=10,38=5,53=20,87=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/87=13/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,11=1,18=20,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</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">TScyc_a optimization</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 13 13 15 15 16 16 17 17 18 18 19 25 25 26 26 27 27 28 28 29 29 30 30 31 31 33 33 34 35 40 40 41 41 42 42 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 6 11 3 7 4 8 5 9 6 10 25 12 13 14 15 19 16 20 17 21 18 22 19 23 24 26 27 28 29 30 39 31 32 33 34 34 41 35 36 35 37 40 38 45 47 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4099 1.4218 1.3499 1.3851 1.094 1.4025 1.0944 1.3877 1.0938 1.4118 1.0942 1.4744 1.3952 1.4024 1.0947 1.4331 1.4317 1.3862 1.096 1.4052 1.0968 1.4015 1.094 1.3902 1.097 1.0938 1.4298 1.4055 1.4296 1.4359 1.4286 1.0943 1.3775 1.0919 1.4173 1.4301 1.3655 1.42 1.4141 1.0949 1.3785 1.0958 1.42 1.0939 1.425 1.07 1.4014 1.07 1.07 1.42 1.07</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 11 11 13 12 12 15 13 13 16 15 15 17 16 16 18 17 17 19 13 13 18 6 6 26 25 25 28 25 25 30 26 26 31 26 26 33 27 27 34 28 28 35 29 29 35 29 29 30 31 31 33 34 34 45 30 30 42 41 41 44 40 40 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 35 40 40 40 41 41 41 42 42 42 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">6 11 11 3 7 7 4 8 8 5 9 9 6 10 10 5 25 25 12 13 14 14 15 19 19 16 20 20 17 21 21 18 22 22 19 23 23 18 24 24 26 27 27 28 29 29 30 39 39 31 32 32 33 34 34 34 41 41 35 36 36 35 37 37 30 40 40 33 38 38 45 47 47 42 43 43 44 45 45 42 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">119.6104 113.7658 126.6214 121.5577 117.3044 121.1358 119.635 119.8359 120.5285 119.1179 120.649 120.2162 122.9297 119.0763 117.9335 117.1423 120.6315 121.9865 123.5408 117.074 115.3354 121.8001 120.7729 122.9823 115.9614 121.637 118.6679 119.695 121.4988 118.9193 119.5818 117.8255 121.0519 121.1225 121.7223 119.4973 118.7803 121.3546 118.765 119.8801 124.1178 115.5423 119.3256 123.9538 119.2664 116.7198 120.311 118.9396 117.6854 121.8487 119.2798 118.8534 119.9415 119.2053 120.8463 120.4655 118.9827 120.5372 120.8383 119.4473 119.7091 121.5713 118.2945 120.1295 120.9057 118.5865 120.5077 118.9501 120.3624 120.6728 119.5647 120.2176 120.2176 120.0 120.0 120.0 120.0 120.0 120.0 118.6513 120.6743 120.6743</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">6 6 11 11 2 2 11 11 2 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 1 1 5 5 1 1 11 11 14 14 12 12 19 19 12 12 15 15 13 13 20 20 15 15 21 21 16 16 22 22 17 17 23 23 6 6 27 27 6 6 26 26 25 25 29 29 25 25 28 28 25 25 39 39 26 26 32 32 26 26 34 34 26 26 33 33 27 27 41 41 27 27 34 34 28 28 36 36 29 29 37 37 29 29 30 30 34 34 47 47 30 30 43 43 41 41 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 40 40 40 40 41 41 41 41 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">2 2 2 2 6 6 6 6 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 12 12 13 13 13 13 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 34 34 34 34 41 41 41 41 35 35 35 35 35 35 35 35 40 40 40 40 45 45 45 45 42 42 42 42 45 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">3 7 3 7 5 25 5 25 12 12 4 8 4 8 5 9 5 9 6 10 6 10 1 25 1 25 26 27 26 27 13 14 15 19 15 19 16 20 16 20 18 24 18 24 17 21 17 21 18 22 18 22 19 23 19 23 13 24 13 24 28 29 28 29 30 39 30 39 31 32 31 32 33 34 33 34 34 41 34 41 35 36 35 36 35 37 35 37 30 40 30 40 29 40 29 40 42 43 42 43 33 38 33 38 31 38 31 38 45 47 45 47 42 46 42 46 44 45 44 45 40 46 40 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">0.8258 -179.6879 -178.6383 0.848 -0.6693 173.8149 178.7196 -6.7961 166.0971 -13.3224 -0.2234 -179.9476 -179.6901 0.5856 -0.5094 -179.0185 179.2129 0.7038 0.6572 -176.4543 179.1729 2.0614 -0.0612 -174.4653 177.0814 2.6773 133.9583 -34.4035 -51.8295 139.8087 151.9378 -54.3226 169.8918 -16.4725 17.9602 -168.4042 174.1466 -5.7023 0.0829 -179.766 -174.1427 6.0781 -0.2236 179.9972 0.0812 179.9543 179.9285 -0.1983 -0.1075 179.8213 -179.9799 -0.0511 -0.0352 179.9335 -179.964 0.0047 0.2062 179.983 -179.7627 0.0141 1.9979 -175.0913 169.9477 -7.1415 177.8153 -22.4281 8.859 168.6156 179.432 -2.1315 -3.4107 175.0258 -178.6518 2.3009 4.0511 -174.9962 -5.7017 175.681 -165.7059 15.6769 0.5395 179.7002 -177.9035 1.2573 -1.9264 178.8681 177.1049 -2.1005 0.9096 -179.1523 -178.1288 1.8093 0.729 -179.2079 179.3246 -0.6123 175.4513 -4.5487 -3.1649 176.8351 1.7772 -179.603 -177.3814 1.2384 -1.0601 -179.6755 178.131 -0.4844 -172.4689 7.5311 7.4694 -172.5306 -10.4272 169.5728 169.5728 -10.4272 180.0 0.0 0.0 180.0 6.7318 -173.2682 -173.2682 6.7318</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">458</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">430</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">776</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">458</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2419.5978559071</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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 cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 267</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="135">-0.04025 0.00569 0.00876 0.01046 0.01414 0.01536 0.01591 0.01623 0.01666 0.01723 0.01762 0.01817 0.01828 0.01863 0.01882 0.01992 0.02077 0.02110 0.02153 0.02216 0.02259 0.02324 0.02335 0.02419 0.02475 0.02491 0.02554 0.02597 0.02631 0.02662 0.02758 0.02783 0.02811 0.02883 0.02923 0.02996 0.03065 0.03106 0.03143 0.03225 0.03335 0.04970 0.06519 0.10561 0.10726 0.10749 0.10943 0.11298 0.11366 0.11425 0.11596 0.11754 0.11838 0.12048 0.12196 0.12252 0.12271 0.12372 0.12395 0.12519 0.12700 0.12970 0.15828 0.17795 0.18021 0.18369 0.18811 0.18915 0.19099 0.19123 0.19193 0.19277 0.19594 0.19604 0.19822 0.20376 0.20557 0.21164 0.21583 0.22150 0.24301 0.26029 0.27259 0.27600 0.29343 0.30846 0.31311 0.32030 0.33765 0.34856 0.35137 0.35247 0.35391 0.35474 0.35604 0.35771 0.35851 0.35950 0.36029 0.36081 0.36125 0.36238 0.36260 0.36344 0.36423 0.36900 0.37265 0.37991 0.39059 0.40328 0.41039 0.41196 0.41296 0.41465 0.41474 0.41705 0.43657 0.44105 0.44749 0.45209 0.45621 0.46041 0.46697 0.47305 0.49269 0.49407 0.49889 0.50702 0.52068 0.52367 0.52629 0.52951 0.61980 0.65646 1.27614</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">4.438612290e-09</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.61731467e-08</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00026964 0.00000010</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="257">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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
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                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 11 11 13 12 12 15 13 13 16 15 15 17 16 16 18 17 17 19 13 13 18 6 6 26 25 25 28 25 25 30 26 26 31 26 26 33 27 27 34 28 28 35 29 29 35 29 29 30 31 31 33 34 34 45 30 30 42 41 41 44 40 40 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 35 40 40 40 41 41 41 42 42 42 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">6 11 11 3 7 7 4 8 8 5 9 9 6 10 10 5 25 25 12 13 14 14 15 19 19 16 20 20 17 21 21 18 22 22 19 23 23 18 24 24 26 27 27 28 29 29 30 39 39 31 32 32 33 34 34 34 41 41 35 36 36 35 37 37 30 40 40 33 38 38 45 47 47 42 43 43 44 45 45 42 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">119.4654 113.5653 126.9692 121.6548 117.25 121.0936 119.6385 119.834 120.5272 119.0637 120.688 120.2309 122.9873 119.0255 117.9255 117.1811 120.9739 121.5464 124.181 117.8902 115.818 123.2131 121.1986 122.9075 115.6829 121.7561 118.5972 119.6411 121.642 118.7962 119.5611 117.6476 121.1336 121.2176 121.8702 119.4549 118.6749 121.3967 118.7639 119.8382 123.9817 116.105 118.9933 122.2847 120.0964 117.5536 122.1043 119.6448 116.6266 122.0861 119.0519 118.8481 118.824 119.6932 121.4629 119.9033 120.1127 119.9838 120.0719 119.7254 120.1981 122.161 119.6417 118.1908 118.7055 123.4377 117.8525 119.1699 120.6073 120.2065 121.4164 120.3212 118.2624 121.0002 118.4277 120.5669 120.2873 119.3706 120.3397 120.366 119.5751 120.0585</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="123">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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">6 6 11 11 2 2 11 11 2 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 1 1 5 5 1 1 11 11 14 14 12 12 19 19 12 12 15 15 13 13 20 20 15 15 21 21 16 16 22 22 17 17 23 23 6 6 27 27 6 6 26 26 25 25 29 29 25 25 28 28 25 25 39 39 26 26 32 32 26 26 34 34 26 26 33 33 27 27 41 41 27 27 34 34 28 28 36 36 29 29 37 37 29 29 30 30 34 34 47 47 30 30 43 43 41 41 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 40 40 40 40 41 41 41 41 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">2 2 2 2 6 6 6 6 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 12 12 13 13 13 13 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 34 34 34 34 41 41 41 41 35 35 35 35 35 35 35 35 40 40 40 40 45 45 45 45 42 42 42 42 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">3 7 3 7 5 25 5 25 12 12 4 8 4 8 5 9 5 9 6 10 6 10 1 25 1 25 26 27 26 27 13 14 15 19 15 19 16 20 16 20 18 24 18 24 17 21 17 21 18 22 18 22 19 23 19 23 13 24 13 24 28 29 28 29 30 39 30 39 31 32 31 32 33 34 33 34 34 41 34 41 35 36 35 36 35 37 35 37 30 40 30 40 29 40 29 40 42 43 42 43 33 38 33 38 31 38 31 38 45 47 45 47 42 46 42 46 44 45 44 45 40 46 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">0.9421 -179.5129 -178.9553 0.5897 -0.8934 172.9251 178.989 -7.1926 162.9366 -16.9516 -0.1781 -179.981 -179.7058 0.4914 -0.5997 -179.085 179.2017 0.7164 0.6287 -176.4519 179.1211 2.0405 0.1247 -173.6561 177.2355 3.4547 133.7347 -35.1445 -52.7189 138.4019 149.8203 -49.3552 170.2783 -15.2296 10.9743 -174.5336 174.2335 -4.9051 -0.6365 -179.7751 -174.0927 5.5152 0.6803 -179.7118 0.1171 -179.5827 179.2469 -0.4529 0.3846 179.9877 -179.9178 -0.3147 -0.3385 179.6718 -179.9413 0.0691 -0.2094 -179.8131 179.7803 0.1766 0.6625 -176.3243 169.2414 -7.7455 177.6088 -17.4134 8.1448 173.1226 179.3597 -2.013 -3.5806 175.0466 -178.8396 2.7607 4.0335 -174.3662 -3.4504 176.7292 -168.855 11.3246 0.6746 179.8969 -177.9553 1.2669 -1.7544 179.1891 176.6159 -2.4407 1.9166 -178.8513 -176.4397 2.7924 -1.696 179.0287 178.1246 -1.1507 -179.0469 1.7814 1.1328 -178.0388 1.7753 -179.6934 -177.4433 1.088 -1.2126 -179.7499 177.8571 -0.6802 -178.7667 1.3097 0.4716 -179.452 0.2601 -179.9888 -179.8147 -0.0637 -179.8287 -0.3873 -0.6748 178.7667 -0.3093 179.9409 179.1319</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.14904"
                                 y3="2.255607"
                                 z3="0.216529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.278688"
                                 y3="3.651825"
                                 z3="0.363614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.461314"
                                 y3="4.305981"
                                 z3="0.060304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.55966"
                                 y3="3.571019"
                                 z3="-0.409226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.434363"
                                 y3="2.198461"
                                 z3="-0.570898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.247543"
                                 y3="1.495486"
                                 z3="-0.270356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.591552"
                                 y3="4.200136"
                                 z3="0.736258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.530543"
                                 y3="5.391179"
                                 z3="0.184167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.496358"
                                 y3="4.072669"
                                 z3="-0.66891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.271674"
                                 y3="1.634044"
                                 z3="-0.992311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="1.0596"
                                 y3="1.77979"
                                 z3="0.58394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.324676"
                                 y3="0.425679"
                                 z3="0.790605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.64024"
                                 y3="-0.007877"
                                 z3="0.571529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.662077"
                                 y3="-0.078185"
                                 z3="1.501607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.053379"
                                 y3="-1.323384"
                                 z3="0.96216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.311363"
                                 y3="-1.813637"
                                 z3="0.648197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.242503"
                                 y3="-1.041953"
                                 z3="-0.06743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.859218"
                                 y3="0.247606"
                                 z3="-0.460111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.602349"
                                 y3="0.759965"
                                 z3="-0.15949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.349812"
                                 y3="-1.951289"
                                 z3="1.520595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.581258"
                                 y3="-2.826779"
                                 z3="0.970032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.234461"
                                 y3="-1.435132"
                                 z3="-0.308786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.565121"
                                 y3="0.874207"
                                 z3="-1.019123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.334885"
                                 y3="1.770798"
                                 z3="-0.480603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.096184"
                                 y3="0.058036"
                                 z3="-0.561508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.027612"
                                 y3="-0.945866"
                                 z3="-0.150551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.15923"
                                 y3="-0.330416"
                                 z3="-1.060053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.238677"
                                 y3="-0.669725"
                                 z3="0.557075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.725113"
                                 y3="-2.32752"
                                 z3="-0.397929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.432586"
                                 y3="-1.705896"
                                 z3="-1.332728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.11161"
                                 y3="-1.670841"
                                 z3="0.922269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.469288"
                                 y3="0.359455"
                                 z3="0.839605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.651084"
                                 y3="-3.332627"
                                 z3="-0.022387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.476552"
                                 y3="-2.670641"
                                 z3="-1.005035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-3.832532"
                                 y3="-3.023056"
                                 z3="0.616826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.025815"
                                 y3="-1.415316"
                                 z3="1.467862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.401176"
                                 y3="-4.376884"
                                 z3="-0.240896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.534359"
                                 y3="-3.811214"
                                 z3="0.904831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.791394"
                                 y3="0.419497"
                                 z3="-1.545323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-0.198667"
                                 y3="-4.039575"
                                 z3="-1.260379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="1.675935"
                                 y3="-2.056587"
                                 z3="-1.922218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="2.006112"
                                 y3="-3.405345"
                                 z3="-2.111316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.360727"
                                 y3="-1.291034"
                                 z3="-2.222032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.943002"
                                 y3="-3.669598"
                                 z3="-2.55551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="1.097323"
                                 y3="-4.421312"
                                 z3="-1.713433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.379931"
                                 y3="-5.452557"
                                 z3="-1.753008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.95743"
                                 y3="-4.77959"
                                 z3="-1.113559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a40" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a40 a45" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                        </bondArray>
                        <formula concise="C27H19O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.28829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H19O/c1-2-10-20(11-3-1)19-28-27-17-9-8-16-25(27)26-18-21-12-4-5-13-22(21)23-14-6-7-15-24(23)26/h1-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,42,45,35,31,4,3,15,19,41,40,33,28,5,2,27,12,13,30,34,29,26,6,25,1,11/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3HHHHOC3C3HC3C3C3C3C3HHHHHC3C3C3C3C3C3C3HC3C3C3HHHHC3C3C3HHC3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s11;s12;s12;s13;s15;s16;s17;s13s18;s15;s16;s17;s18;s19;s6;s25;s25;s26;s26;s27;s28;s28;s29;s29s30;s31s33;s31;s33;s35;s27;s34;s30;s41;s41;s42;s40s42;s45;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.409917 0.000000 2.439365 1.385107 0.000000 2.816552 2.409698 1.402495 0.000000 2.417852 2.762701 2.405594 1.387715 0.000000 1.421812 2.447529 2.837942 2.459425 1.411751 0.000000 2.144712 1.093996 2.163880 3.411460 3.856361 3.422086 0.000000 3.426574 2.150510 1.094436 2.173518 3.403008 3.932315 2.495331 0.000000 3.910275 3.405380 2.174303 1.093843 2.156408 3.443528 4.324552 2.516076 0.000000 3.405654 3.855897 3.394797 2.144487 1.094187 2.153491 4.949474 4.304846 2.470215 0.000000 1.349890 2.311725 3.607055 4.158596 3.703608 2.476602 2.469888 4.462151 5.252017 4.611480 0.000000 2.418685 3.627825 4.832372 5.140119 4.373422 2.981013 3.845380 5.759881 6.218769 5.075960 1.395203 0.000000 3.609635 4.685807 5.974401 6.388219 5.650191 4.252497 4.683122 6.833395 7.473110 6.331842 2.386280 1.402381 0.000000 2.784945 4.011613 5.080064 5.229490 4.366501 3.043508 4.346811 6.037978 6.263650 4.962434 2.110026 1.094733 2.187034 0.000000 4.860106 6.017776 7.272245 7.572456 6.698431 5.288010 6.051520 8.167189 8.641576 7.250699 3.707815 2.465171 1.433121 2.749518 0.000000 6.053121 7.142887 8.433217 8.793385 7.942792 6.534177 7.071790 9.287226 9.866300 8.490007 4.846732 3.735655 2.461564 4.130059 1.386162 0.000000 6.326395 7.259539 8.576589 9.070286 8.347936 6.971404 7.053847 9.344658 10.143413 8.972601 5.087553 4.270777 2.872169 4.936702 2.435472 1.405219 0.000000 5.438066 6.218143 7.529300 8.129417 7.550790 6.235843 5.938583 8.228030 9.191863 8.265401 4.227851 3.753530 2.460369 4.644402 2.784227 2.403584 1.401452 0.000000 4.056015 4.868156 6.185727 6.777518 6.219358 4.906601 4.658545 6.921909 7.850169 6.979240 2.838715 2.490426 1.431651 3.479503 2.428952 2.788994 2.438337 1.390181 0.000000 5.063874 6.296229 7.470646 7.636950 6.669565 5.294216 6.445672 8.411601 8.675235 7.125336 4.057452 2.689566 2.182184 2.521374 1.095957 2.151211 3.422919 3.880136 3.426723 0.000000 6.983848 8.121522 9.392366 9.686428 8.766210 7.361756 8.083931 10.271637 10.748786 9.242201 5.811335 4.606083 3.445659 4.816360 2.143519 1.096758 2.167758 3.402119 3.885719 2.459462 0.000000 7.392334 8.291584 9.608411 10.119694 9.403202 8.035570 8.043058 10.350691 11.187243 10.012674 6.157262 5.364445 3.966161 6.014174 3.427400 2.181144 1.093994 2.178486 3.430562 4.324760 2.511003 0.000000 6.007224 6.616436 7.893860 8.582356 8.120733 6.881790 6.235347 8.497022 9.615779 8.869443 4.867197 4.632242 3.444296 5.594727 3.881203 3.402407 2.163671 1.097006 2.145808 4.977128 4.315324 2.507118 0.000000 3.585912 4.160394 5.451904 6.163729 5.785782 4.595503 3.861128 6.100940 7.211099 6.627757 2.512022 2.732445 2.180183 3.806809 3.425605 3.882766 3.423636 2.155023 1.093816 4.339250 4.979508 4.326089 2.463297 0.000000 2.516295 3.799930 4.308713 3.808674 2.524328 1.474429 4.657214 5.402510 4.678637 2.720689 2.987289 2.797130 3.904994 2.714126 4.631280 5.848770 6.452367 5.959281 4.767655 4.499714 6.549895 7.485438 6.726703 4.751260 0.000000 3.730042 4.945894 5.286497 4.555462 3.198270 2.565748 5.841899 6.365316 5.254675 2.985328 4.183247 3.742291 4.815606 3.273671 5.215085 6.447762 7.271225 6.996330 5.882720 4.792228 6.962090 8.278060 7.855996 6.020430 1.429777 0.000000 2.900380 4.251687 5.037613 4.799701 3.655300 2.436504 4.892805 6.094265 5.736155 3.954086 2.822472 2.314061 2.986888 2.622704 3.667619 4.728453 5.227930 4.773251 3.722232 3.753082 5.468766 6.220388 5.538632 3.851707 1.405527 2.447090 0.000000 4.268418 5.241637 5.306925 4.402126 3.185237 3.055715 6.198250 6.308038 4.905073 2.776515 4.947326 4.698791 5.916073 4.056839 6.338875 7.636749 8.512284 8.212921 7.025462 5.813948 8.122487 9.543370 9.076067 7.088346 2.524112 1.429569 3.778360 0.000000 4.885347 6.198763 6.654540 5.957295 4.584480 3.854831 7.018804 7.743062 6.646289 4.294081 5.058526 4.277140 5.037549 3.790306 5.068739 6.147967 7.092925 7.070258 6.162083 4.519657 6.472317 8.009939 7.986517 6.512037 2.472486 1.435851 2.824461 2.439507 0.000000 4.293250 5.664685 6.455235 6.136141 4.903446 3.768330 6.259967 7.518199 7.019193 4.999262 4.027005 3.138149 3.373900 3.276517 3.504480 4.356671 5.017679 4.916574 4.183821 3.446364 4.875506 5.897756 5.753103 4.608347 2.458328 2.833331 1.428643 4.257133 2.432269 0.000000 5.622902 6.582869 6.594653 5.626591 4.473724 4.432929 7.524806 7.555053 5.991518 3.910674 6.225973 5.828030 6.962467 5.065597 7.173520 8.428640 9.427324 9.277239 8.159913 6.495123 8.769517 10.421720 10.192419 8.322453 3.779339 2.453483 4.895550 1.377538 2.805266 5.073062 0.000000 3.873972 4.609360 4.496036 3.563867 2.538214 2.731068 5.590343 5.431996 4.008031 2.240434 4.753267 4.794672 6.126429 4.206893 6.737370 8.080687 8.870285 8.430052 7.153087 6.298032 8.659122 9.934893 9.237986 7.073303 2.772290 2.182361 4.153404 1.091886 3.434162 4.920297 2.131083 0.000000 6.127452 7.386463 7.731153 6.915080 5.562443 5.034093 8.236064 8.797901 7.481369 5.098402 6.346150 5.531048 6.277325 4.887841 6.127584 7.157701 8.219363 8.331525 7.474860 5.412749 7.317619 9.090403 9.284232 7.879514 3.768947 2.470176 4.241213 2.787847 1.417284 3.724549 2.405628 3.878654 0.000000 5.086001 6.471934 7.125865 6.607015 5.265895 4.300092 7.168021 8.216936 7.396245 5.132561 4.968998 4.006987 4.392068 3.781608 4.259738 5.137291 6.019910 6.106026 5.396428 3.858057 5.432008 6.859223 7.004852 5.876092 2.833079 2.471999 2.425675 3.751425 1.430110 1.365521 4.234117 4.641190 2.476371 0.000000 6.449235 7.566238 7.723158 6.793733 5.534420 5.280765 8.471203 8.734168 7.219103 4.959079 6.855754 6.206510 7.140738 5.445789 7.100980 8.233268 9.313927 9.348986 8.378029 6.339311 8.423487 10.233406 10.304410 8.692368 4.285930 2.856803 5.098666 2.427839 2.440228 4.871027 1.414095 3.409246 1.378494 3.743959 0.000000 6.230926 7.030682 6.886227 5.871023 4.891988 5.076368 7.976425 7.758426 6.084654 4.292791 6.929812 6.646554 7.845553 5.843045 8.095527 9.381546 10.389171 10.207657 9.045736 7.395263 9.722958 11.399592 11.117326 9.156918 4.661664 3.439312 5.869587 2.139930 3.899734 6.141814 1.094868 2.442805 3.396509 5.327932 2.175549 0.000000 7.019351 8.326497 8.738776 7.951265 6.583704 5.984686 9.136549 9.815994 8.530977 6.119938 7.110693 6.165272 6.720426 5.558655 6.365797 7.240090 8.341324 8.610882 7.901655 5.617673 7.254210 9.123198 9.572956 8.411531 4.634038 3.452477 4.858045 3.883451 2.163704 4.044315 3.406054 4.974058 1.095752 2.683161 2.148794 4.310391 0.000000 7.517386 8.608171 8.720418 7.753937 6.534826 6.351794 9.512366 9.707023 8.106153 5.902911 7.915471 7.231362 8.127197 6.426087 7.985384 9.072099 10.207895 10.323583 9.393321 7.157534 9.168851 11.094418 11.298419 9.746963 5.379804 3.950675 6.164941 3.415945 3.433714 5.840340 2.181792 4.305010 2.153022 4.627558 1.093938 2.509753 2.486593 0.000000 2.712902 3.903468 4.770481 4.738393 3.810476 2.634494 4.420269 5.753273 5.700753 4.276619 2.540884 2.396036 2.842876 3.090015 3.800221 4.710478 4.912471 4.213600 3.152447 4.177218 5.588237 5.881807 4.824118 3.070666 2.159050 3.428761 1.094298 4.674180 3.898131 2.165926 5.873497 4.883124 5.314925 3.383571 6.156846 6.803363 5.907563 7.229510 0.000000 6.466300 7.861386 8.543230 8.013731 6.662343 5.719894 8.514919 9.633261 8.776850 6.457955 6.232957 5.144473 5.260215 4.905309 4.784681 5.379390 6.325756 6.678514 6.220551 4.311554 5.412328 7.005268 7.577909 6.845033 4.252572 3.761355 3.731766 4.888833 2.450508 2.418630 5.068133 5.870124 2.836679 1.420000 4.214521 6.134443 2.450341 4.851650 4.576542 0.000000 5.147795 6.452251 7.365799 7.204121 6.068447 4.888005 6.884037 8.377803 8.117338 6.242141 4.623688 3.693838 3.368364 4.082225 3.279417 3.689382 4.146098 4.192893 3.840735 3.509724 4.171236 4.875400 4.952868 4.413530 3.742701 4.253089 2.454260 5.676592 3.736842 1.420000 6.460309 6.319672 4.894970 2.418985 6.141988 7.537727 4.983318 7.045472 2.656211 2.807918 0.000000 6.489215 7.819798 8.729463 8.509585 7.313915 6.163891 8.243361 9.754794 9.395659 7.382590 5.919959 4.854096 4.375221 5.092115 3.857147 3.932255 4.498590 4.920441 4.869025 3.927236 4.057194 5.000978 5.672212 5.587246 4.901138 5.115131 3.737822 6.489356 4.244931 2.443422 7.045400 7.270602 5.104742 2.815541 6.455902 8.137489 4.885340 7.213850 4.052814 2.446915 1.401400 0.000000 4.982386 6.171218 7.151477 7.150946 6.155949 4.959168 6.483394 8.098379 8.092400 6.464691 4.358482 3.618906 3.086843 4.268712 3.258817 3.509460 3.606797 3.422606 3.162641 3.800435 4.180734 4.322856 4.050111 3.654637 4.065411 4.864945 2.668252 6.281941 4.593010 2.163493 7.205694 6.788727 5.841643 3.381501 7.029614 8.257831 6.010249 7.979398 2.417986 3.876822 1.070000 2.146700 0.000000 7.235535 8.514916 9.478942 9.344108 8.202978 7.032829 8.848602 10.469771 10.245355 8.318317 6.564996 5.530529 4.824752 5.878866 4.229764 3.947245 4.287513 4.838085 5.079043 4.463081 3.977898 4.568841 5.466457 5.835813 5.846907 6.157073 4.597381 7.543247 5.314849 3.413723 8.115265 8.299249 6.150127 3.885259 7.509300 9.207136 5.866680 8.240445 4.729756 3.418235 2.146700 1.070000 2.471400 0.000000 7.061121 8.448851 9.265982 8.885485 7.589439 6.526053 8.976980 10.334000 9.712912 7.501699 6.613094 5.460332 5.203850 5.421133 4.536752 4.765220 5.595705 6.125477 5.961169 4.257779 4.677748 6.105776 6.963176 6.698417 5.118883 4.928138 4.247630 6.166888 3.752421 2.821400 6.453294 7.087149 4.253872 2.458406 5.629271 7.526584 3.796029 6.240462 4.853379 1.424981 2.443422 1.420000 3.413723 2.163493 0.000000 8.101397 9.493202 10.324236 9.937357 8.630429 7.574773 9.999624 11.393425 10.755622 8.510935 7.607285 6.405208 6.052801 6.323900 5.217532 5.253648 6.100333 6.802123 6.787774 4.890402 4.955619 6.464669 7.621178 7.590634 6.157716 5.872775 5.310992 7.038715 4.609056 3.887360 7.184394 8.001004 4.872190 3.427106 6.219997 8.228421 4.211927 6.688568 5.905128 2.175127 3.413043 2.170615 4.301189 2.503227 1.070000 0.000000 7.205319 8.586704 9.174936 8.532051 7.153251 6.338117 9.298206 10.269230 9.219889 6.819466 7.069326 5.994053 6.209025 5.618283 5.686876 6.297685 7.314608 7.715769 7.237990 5.086836 6.231524 7.972224 8.632381 7.856983 4.870999 4.095132 4.587476 4.988596 2.667229 3.380499 4.874194 6.044341 2.480488 2.165799 3.787592 5.876549 1.734392 4.219724 5.502300 1.070000 3.873407 3.415648 4.940537 4.304030 2.170304 2.514963 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H19O(1-)</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="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.320838"
                                 y3="-2.473494"
                                 z3="0.065185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.954244"
                                 y3="-3.7320"
                                 z3="0.012003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.261606"
                                 y3="-3.867659"
                                 z3="-0.424945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.978618"
                                 y3="-2.732541"
                                 z3="-0.830397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.356465"
                                 y3="-1.492608"
                                 z3="-0.795101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.027478"
                                 y3="-1.313094"
                                 z3="-0.353957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.374013"
                                 y3="-4.600043"
                                 z3="0.338588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="3.725425"
                                 y3="-4.858477"
                                 z3="-0.45561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="5.006524"
                                 y3="-2.822543"
                                 z3="-1.193441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.896083"
                                 y3="-0.616154"
                                 z3="-1.166431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.058738"
                                 y3="-2.519398"
                                 z3="0.541839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.654775"
                                 y3="-1.390087"
                                 z3="0.944513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.052041"
                                 y3="-1.446748"
                                 z3="0.839102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.157589"
                                 y3="-0.763804"
                                 z3="1.692187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.873398"
                                 y3="-0.428501"
                                 z3="1.424234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.245682"
                                 y3="-0.4008"
                                 z3="1.230548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.896975"
                                 y3="-1.372244"
                                 z3="0.451603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.112842"
                                 y3="-2.377239"
                                 z3="-0.130795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.734835"
                                 y3="-2.424225"
                                 z3="0.046665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.395801"
                                 y3="0.344867"
                                 z3="2.036544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.831545"
                                 y3="0.398689"
                                 z3="1.700079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.980886"
                                 y3="-1.345021"
                                 z3="0.30594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.593128"
                                 y3="-3.150193"
                                 z3="-0.743405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.151996"
                                 y3="-3.222556"
                                 z3="-0.421737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.346615"
                                 y3="-0.007908"
                                 z3="-0.436773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.888552"
                                 y3="1.213083"
                                 z3="0.072882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-0.002836"
                                 y3="-0.052028"
                                 z3="-0.827337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.174695"
                                 y3="1.320599"
                                 z3="0.687653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.090974"
                                 y3="2.406326"
                                 z3="0.03153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.773307"
                                 y3="1.149105"
                                 z3="-0.895714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.65928"
                                 y3="2.522843"
                                 z3="1.153914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.782242"
                                 y3="0.4224"
                                 z3="0.815485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.624332"
                                 y3="3.630503"
                                 z3="0.506519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.245292"
                                 y3="2.335349"
                                 z3="-0.473018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.88898"
                                 y3="3.704167"
                                 z3="1.050107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.648012"
                                 y3="2.559229"
                                 z3="1.622764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.999003"
                                 y3="4.528187"
                                 z3="0.444883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.284085"
                                 y3="4.655957"
                                 z3="1.417107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.364004"
                                 y3="-0.92029"
                                 z3="-1.386952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-1.016124"
                                 y3="3.526785"
                                 z3="-0.524977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-2.105911"
                                 y3="1.085001"
                                 z3="-1.381983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-2.912376"
                                 y3="2.231025"
                                 z3="-1.369149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.494302"
                                 y3="0.161683"
                                 z3="-1.758196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.916521"
                                 y3="2.182722"
                                 z3="-1.735563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-2.396941"
                                 y3="3.456363"
                                 z3="-0.869876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.032477"
                                 y3="4.309471"
                                 z3="-0.754977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.563101"
                                 y3="4.471229"
                                 z3="-0.306584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a40" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a40 a45" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                        </bondArray>
                        <formula concise="C27H19O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.28829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H19O/c1-2-10-20(11-3-1)19-28-27-17-9-8-16-25(27)26-18-21-12-4-5-13-22(21)23-14-6-7-15-24(23)26/h1-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,42,45,35,31,4,3,15,19,41,40,33,28,5,2,27,12,13,30,34,29,26,6,25,1,11/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3HHHHOC3C3HC3C3C3C3C3HHHHHC3C3C3C3C3C3C3HC3C3C3HHHHC3C3C3HHC3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s11;s12;s12;s13;s15;s16;s17;s13s18;s15;s16;s17;s18;s19;s6;s25;s25;s26;s26;s27;s28;s28;s29;s29s30;s31s33;s31;s33;s35;s27;s34;s30;s41;s41;s42;s40s42;s45;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2263216 0.1858182 0.1127584</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-0.154408"
                                 y3="2.261702"
                                 z3="0.2129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.299295"
                                 y3="3.659868"
                                 z3="0.335456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.484223"
                                 y3="4.298618"
                                 z3="0.012138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.573031"
                                 y3="3.54665"
                                 z3="-0.453386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.433543"
                                 y3="2.17364"
                                 z3="-0.59209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.242328"
                                 y3="1.48572"
                                 z3="-0.27288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.563098"
                                 y3="4.222315"
                                 z3="0.705123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.563683"
                                 y3="5.384977"
                                 z3="0.118255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-3.512315"
                                 y3="4.035287"
                                 z3="-0.727885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-3.2630"
                                 y3="1.59525"
                                 z3="-1.010424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="1.059112"
                                 y3="1.809662"
                                 z3="0.592813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.340706"
                                 y3="0.477198"
                                 z3="0.889667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.632598"
                                 y3="0.013058"
                                 z3="0.643915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
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                                 y3="-1.861357"
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                           <atom elementType="H"
                                 id="a23"
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                                 y3="0.755752"
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                           <atom elementType="H"
                                 id="a24"
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                                 y3="1.712435"
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                           <atom elementType="C"
                                 id="a25"
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                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.013843"
                                 y3="-0.970409"
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                           <atom elementType="C"
                                 id="a27"
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                                 y3="-0.337106"
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                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.19472"
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.735511"
                                 y3="-2.350086"
                                 z3="-0.395249">
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                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.462608"
                                 y3="-1.71275"
                                 z3="-1.344259">
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                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.09052"
                                 y3="-1.637176"
                                 z3="0.982857">
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                           <atom elementType="H"
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
                                 id="a34"
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                           </atom>
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                           </atom>
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                                 id="a41"
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                           </atom>
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                                 id="a44"
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                                 y3="-3.615217"
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                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="1.089166"
                                 y3="-4.377834"
                                 z3="-1.926171">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.325586"
                                 y3="-5.42156"
                                 z3="-2.154708">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.823737"
                                 y3="-4.878145"
                                 z3="-1.130391">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a40" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a40 a45" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                        </bondArray>
                        <formula concise="C27H19O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.28829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H19O/c1-2-10-20(11-3-1)19-28-27-17-9-8-16-25(27)26-18-21-12-4-5-13-22(21)23-14-6-7-15-24(23)26/h1-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,42,45,35,31,4,3,15,19,41,40,33,28,5,2,27,12,13,30,34,29,26,6,25,1,11/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3HHHHOC3C3HC3C3C3C3C3HHHHHC3C3C3C3C3C3C3HC3C3C3HHHHC3C3C3HHC3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s11;s12;s12;s13;s15;s16;s17;s13s18;s15;s16;s17;s18;s19;s6;s25;s25;s26;s26;s27;s28;s28;s29;s29s30;s31s33;s31;s33;s35;s27;s34;s30;s41;s41;s42;s40s42;s45;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.654785 3.438238 5.849478 2.145100 3.914333 6.178203 1.094507 2.449693 3.398728 5.375341 2.172847 0.000000 7.048823 8.346685 8.736552 7.929240 6.563816 5.994569 9.168883 9.811273 8.492321 6.078549 7.174438 6.276118 6.795801 5.659499 6.487673 7.322354 8.362074 8.605236 7.920748 5.806410 7.359156 9.125858 9.534139 8.408914 4.657909 3.440465 4.901478 3.863235 2.171623 4.137860 3.386655 4.953300 1.092131 2.733845 2.128660 4.289858 0.000000 7.497768 8.578993 8.679868 7.707173 6.495734 6.329360 9.487210 9.662606 8.050588 5.858497 7.917028 7.259452 8.122068 6.440090 8.008565 9.066122 10.161741 10.260989 9.351423 7.224764 9.176425 11.034910 11.212686 9.693529 5.378305 3.933983 6.162229 3.406836 3.434487 5.891370 2.176585 4.299859 2.151690 4.659835 1.093763 2.513077 2.448965 0.000000 2.694730 3.887967 4.758193 4.730331 3.803417 2.621518 4.403466 5.741212 5.694720 4.273985 2.520475 2.439922 2.832684 3.107201 3.829867 4.706581 4.857727 4.121763 3.071209 4.247554 5.601001 5.819020 4.702977 2.955989 2.144837 3.429625 1.093089 4.647039 3.919244 2.161848 5.866442 4.825108 5.331974 3.428794 6.161664 6.785348 5.963474 7.235083 0.000000 6.514882 7.906533 8.580016 8.043453 6.692693 5.761237 8.564204 9.668915 8.799721 6.478332 6.298051 5.270091 5.310346 5.056959 4.895607 5.404924 6.240556 6.562672 6.163285 4.541215 5.472448 6.882097 7.407700 6.764056 4.292855 3.818750 3.747671 4.972792 2.534463 2.424487 5.197019 5.937294 2.981056 1.414415 4.363257 6.267974 2.642715 5.001688 4.579859 0.000000 5.160473 6.461112 7.365380 7.197840 6.062825 4.891647 6.897871 8.376275 8.105943 6.230506 4.654251 3.800615 3.423011 4.189560 3.411923 3.749937 4.085516 4.077646 3.774549 3.725979 4.268561 4.787675 4.780972 4.311952 3.745075 4.264892 2.470480 5.680801 3.776871 1.412498 6.497103 6.297600 4.956309 2.449580 6.197099 7.569646 5.096313 7.103291 2.657150 2.783220 0.000000 6.503526 7.826095 8.716816 8.483953 7.290403 6.160561 8.260498 9.739740 9.358804 7.346208 5.966655 4.988001 4.469654 5.247768 4.064389 4.073746 4.476582 4.824694 4.827167 4.244971 4.265497 4.939681 5.498400 5.495122 4.899063 5.130654 3.741726 6.510399 4.295182 2.432424 7.110309 7.265252 5.198483 2.832580 6.547365 8.202008 5.041628 7.313953 4.032728 2.420782 1.382193 0.000000 4.943297 6.129245 7.114597 7.124519 6.136181 4.933986 6.435165 8.058904 8.069131 6.454754 4.313132 3.638132 3.049674 4.289256 3.295815 3.494314 3.476283 3.220342 3.002584 3.908027 4.209059 4.181428 3.799653 3.466319 4.049569 4.868523 2.670164 6.267159 4.635430 2.159417 7.226470 6.737592 5.904196 3.429943 7.077892 8.268624 6.132078 8.033151 2.398269 3.876885 1.093956 2.155248 0.000000 7.257773 8.527313 9.474822 9.331747 8.196020 7.043779 8.868266 10.461494 10.222859 8.302617 6.614136 5.663994 4.922285 6.037256 4.439986 4.103246 4.261679 4.730795 5.035500 4.775137 4.212441 4.493654 5.266721 5.738924 5.862998 6.194460 4.621360 7.584372 5.388852 3.424636 8.202930 8.310553 6.270091 3.926385 7.627032 9.294053 6.052110 8.369172 4.724464 3.411620 2.152211 1.093856 2.490214 0.000000 7.085587 8.464481 9.255279 8.853148 7.557186 6.523075 9.009052 10.321326 9.663857 7.446991 6.680666 5.618145 5.316715 5.616176 4.767020 4.923507 5.592102 6.050642 5.937646 4.626510 4.911399 6.062019 6.810270 6.623209 5.114301 4.943219 4.237300 6.204750 3.799248 2.798906 6.542385 7.104325 4.364981 2.441488 5.746647 7.621856 3.972980 6.370528 4.819953 1.384961 2.406258 1.405163 3.405566 2.173432 0.000000 8.174868 9.555809 10.347565 9.925850 8.617417 7.605654 10.087832 11.414704 10.717885 8.461686 7.740185 6.638056 6.251052 6.607631 5.554445 5.526357 6.184633 6.797499 6.835658 5.377697 5.328380 6.501412 7.521600 7.573584 6.183967 5.918625 5.331567 7.115405 4.679739 3.893178 7.314375 8.061361 5.012025 3.427592 6.375557 8.369946 4.411855 6.859501 5.895853 2.147477 3.398939 2.170795 4.313102 2.505836 1.094297 0.000000 7.295879 8.678791 9.271169 8.631079 7.253200 6.435007 9.386735 10.365245 9.318783 6.918760 7.158304 6.119243 6.246461 5.760888 5.751812 6.272598 7.199590 7.594074 7.184742 5.250452 6.219713 7.812684 8.464176 7.796178 4.965253 4.203670 4.644215 5.134387 2.786188 3.423470 5.063750 6.179125 2.675586 2.180020 3.993976 6.073602 1.972671 4.421629 5.553045 1.091983 3.874769 3.398763 4.968509 4.296592 2.131379 2.442154 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H19O(1-)</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="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.385498"
                                 y3="-2.445422"
                                 z3="0.038336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.060671"
                                 y3="-3.681174"
                                 z3="-0.050764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.364407"
                                 y3="-3.765398"
                                 z3="-0.508769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.038897"
                                 y3="-2.59936"
                                 z3="-0.900036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.376765"
                                 y3="-1.382546"
                                 z3="-0.830787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.048206"
                                 y3="-1.255351"
                                 z3="-0.369403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.513946"
                                 y3="-4.574566"
                                 z3="0.264932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="3.859516"
                                 y3="-4.739741"
                                 z3="-0.565978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="5.06398"
                                 y3="-2.647765"
                                 z3="-1.278499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.882664"
                                 y3="-0.481522"
                                 z3="-1.191008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.131467"
                                 y3="-2.549691"
                                 z3="0.526024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.606265"
                                 y3="-1.477594"
                                 z3="1.025261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.994281"
                                 y3="-1.525887"
                                 z3="0.899224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.092656"
                                 y3="-0.844292"
                                 z3="1.753906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.835321"
                                 y3="-0.570727"
                                 z3="1.564501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.202975"
                                 y3="-0.534204"
                                 z3="1.355438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.840147"
                                 y3="-1.433475"
                                 z3="0.481411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.041254"
                                 y3="-2.382307"
                                 z3="-0.171575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.666203"
                                 y3="-2.441255"
                                 z3="0.02119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.371147"
                                 y3="0.153875"
                                 z3="2.243561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.798313"
                                 y3="0.220448"
                                 z3="1.883927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.921932"
                                 y3="-1.397288"
                                 z3="0.322498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.508341"
                                 y3="-3.10183"
                                 z3="-0.855857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.074157"
                                 y3="-3.193689"
                                 z3="-0.508009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.32711"
                                 y3="0.030181"
                                 z3="-0.437433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.838783"
                                 y3="1.271952"
                                 z3="0.094038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.004315"
                                 y3="-0.034636"
                                 z3="-0.833374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.109718"
                                 y3="1.361298"
                                 z3="0.726443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.03548"
                                 y3="2.45515"
                                 z3="0.052712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.833225"
                                 y3="1.133259"
                                 z3="-0.89549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.600268"
                                 y3="2.552802"
                                 z3="1.221392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.707743"
                                 y3="0.456039"
                                 z3="0.844482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.572083"
                                 y3="3.660877"
                                 z3="0.557674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.327997"
                                 y3="2.387622"
                                 z3="-0.474636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.832746"
                                 y3="3.726118"
                                 z3="1.121769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.583017"
                                 y3="2.57701"
                                 z3="1.702603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.975513"
                                 y3="4.574923"
                                 z3="0.520596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.214976"
                                 y3="4.675955"
                                 z3="1.506511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.365116"
                                 y3="-0.929929"
                                 z3="-1.340141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-1.181764"
                                 y3="3.510917"
                                 z3="-0.573933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-2.159006"
                                 y3="1.030021"
                                 z3="-1.371724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-2.973332"
                                 y3="2.143558"
                                 z3="-1.457563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.533633"
                                 y3="0.043327"
                                 z3="-1.659521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.999181"
                                 y3="2.049766"
                                 z3="-1.825473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-2.474643"
                                 y3="3.394593"
                                 z3="-1.056686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.109281"
                                 y3="4.283757"
                                 z3="-1.12079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.830547"
                                 y3="4.498957"
                                 z3="-0.269218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a40" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a40 a45" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                        </bondArray>
                        <formula concise="C27H19O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.28829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H19O/c1-2-10-20(11-3-1)19-28-27-17-9-8-16-25(27)26-18-21-12-4-5-13-22(21)23-14-6-7-15-24(23)26/h1-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,42,45,35,31,4,3,15,19,41,40,33,28,5,2,27,12,13,30,34,29,26,6,25,1,11/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3HHHHOC3C3HC3C3C3C3C3HHHHHC3C3C3C3C3C3C3HC3C3C3HHHHC3C3C3HHC3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s11;s12;s12;s13;s15;s16;s17;s13s18;s15;s16;s17;s18;s19;s6;s25;s25;s26;s26;s27;s28;s28;s29;s29s30;s31s33;s31;s33;s35;s27;s34;s30;s41;s41;s42;s40s42;s45;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2246217 0.1841510 0.1133243</array>
                  </module>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740)</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="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 6.37D-14 1.00D-09 XBig12= 2.10D-01 7.61D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 6.37D-14 1.00D-09 XBig12= 4.92D-02 2.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 6.37D-14 1.00D-09 XBig12= 1.87D-03 7.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 6.37D-14 1.00D-09 XBig12= 2.41D-05 4.17D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 4 Test12= 6.37D-14 1.00D-09 XBig12= 2.18D-07 3.90D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 5 Test12= 6.37D-14 1.00D-09 XBig12= 1.55D-09 2.91D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 6 Test12= 6.37D-14 1.00D-09 XBig12= 9.34D-12 1.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">50 vectors produced by pass 7 Test12= 6.37D-14 1.00D-09 XBig12= 4.81D-14 1.11D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.55D-16</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1016 with 144 vectors.</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="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">6 6 6 6 6 6 1 1 1 1 8 6 6 1 6 6 6 6 6 1 1 1 1 1 6 6 6 6 6 6 6 1 6 6 6 1 1 1 1 6 6 6 1 1 6 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002528793 0.001697928 -0.000293347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000310729 -0.000551633 -0.000196839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000041873 0.000563286 0.000120474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000122350 -0.000658559 -0.000019452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000575561 0.001130495 0.000398876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001065679 -0.002802667 -0.000051008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001854 0.000151035 0.000017470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016723 0.000016183 0.000014035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036859 0.000050518 -0.000039710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005871 -0.000030049 0.000060026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002729284 -0.003633467 0.000476529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006153914 0.000493723 -0.004025715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006781615 -0.002413045 -0.000539496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000319966 0.000069059 -0.000048646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000121258 0.003008639 0.000645452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000629449 0.000339377 0.000664978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001759399 0.000268639 0.000226126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000910442 -0.000615595 -0.000477329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002359018 -0.000851255 0.001156070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000066426 -0.000170833 -0.000525210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000219330 0.000132211 -0.000235155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000083891 0.000019433 -0.000022656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000068202 -0.000061982 0.000081469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000046465 -0.000007293 0.000053096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005055982 0.005943818 -0.005174402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003964677 -0.007641753 0.001656295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010113475 0.014598664 0.011823858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003307420 0.000712680 -0.001242018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021739356 0.010327106 0.008935093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042132905 0.023258484 -0.013260665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000873530 -0.004506990 -0.000072348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028407 -0.000023133 -0.000078080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002711695 0.004901626 -0.000663388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019727456 -0.047931654 -0.001300501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003530924 0.003535329 0.001929084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000095647 -0.000006757 -0.000004181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006261198 0.003508791 0.004144673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000054361 0.000005755 -0.000046313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000210573 -0.000996794 -0.001094864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055431381 0.006282273 -0.013280779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013056002 -0.034387291 0.001417489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023093535 0.010574503 0.014104529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010439057 0.013081991 -0.003002229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016709041 -0.004410992 -0.004878026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030552637 0.037037047 0.004062648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002172585 -0.017334353 -0.006275815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003821731 -0.012672499 0.004859904</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055431381</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010572545</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1114.39886504</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT144419S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-03-17T12:19:00.000</scalar>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </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">-1114.398865</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.561E-11</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.276E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C27H19O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.5022686 0.1011954 -0.7555753</array>
               </module>
            </module>
            <molecule formalCharge="-1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.15440783"
                        y3="2.26170239"
                        z3="0.21289975">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000533 0.000004584 0.000008220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005039 -0.000001102 0.000002851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004526 0.000002410 0.000001048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004628 0.000003514 0.000002162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003542 0.000003354 -0.000000017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000004124 0.000001289 -0.000002620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004778 -0.000001058 0.000002485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006587 0.000001819 0.000002924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005168 0.000004443 0.000001862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002550 0.000004048 0.000000693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002992 -0.000008515 -0.000017652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004874 0.000002986 0.000015247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005617 -0.000011655 -0.000011305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000945 -0.000001924 -0.000001264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000139 -0.000001387 0.000001924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001685 -0.000005171 -0.000001739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002868 -0.000005772 0.000000666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000428 -0.000006381 0.000000151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000392 -0.000003756 0.000002572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001847 -0.000004271 -0.000001614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002819 -0.000005694 -0.000001661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001042 -0.000006662 -0.000000425</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002123 -0.000002870 0.000002101</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000013343 0.000000406 -0.000007648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001006 0.000003685 -0.000000216</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002837 -0.000005481 -0.000002931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000814 0.000003431 0.000000076</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000017392 -0.000001999 -0.000012358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000004613 0.000000049 -0.000001203</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000003744 0.000002479 -0.000000981</array>
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                  </atom>
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                        id="a2"
                        x3="-0.29929533"
                        y3="3.65986799"
                        z3="0.335456"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.48422286"
                        y3="4.29861762"
                        z3="0.01213779"/>
                  <atom elementType="C"
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                        z3="-0.4533861"/>
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                        z3="-0.59209022"/>
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                        z3="-0.27288012"/>
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                        z3="0.70512315"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.56368312"
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                        z3="0.11825497"/>
                  <atom elementType="H"
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                        x3="-3.51231544"
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                        z3="-0.72788503"/>
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                        x3="-3.26299993"
                        y3="1.59525"
                        z3="-1.01042441"/>
                  <atom elementType="O"
                        id="a11"
                        x3="1.0591123"
                        y3="1.80966235"
                        z3="0.5928132"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.34070586"
                        y3="0.47719774"
                        z3="0.88966661"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.63259813"
                        y3="0.01305772"
                        z3="0.64391521"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.64938936"
                        y3="-0.01315583"
                        z3="1.58062443"/>
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                        x3="3.06102089"
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                        y3="-1.09010801"
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                        y3="-3.36549641"
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                        x3="-0.8237372"
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.28829999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H19O/c1-2-10-20(11-3-1)19-28-27-17-9-8-16-25(27)26-18-21-12-4-5-13-22(21)23-14-6-7-15-24(23)26/h1-19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,42,45,35,31,4,3,15,19,41,40,33,28,5,2,27,12,13,30,34,29,26,6,25,1,11/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3HHHHOC3C3HC3C3C3C3C3HHHHHC3C3C3C3C3C3C3HC3C3C3HHHHC3C3C3HHC3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s11;s12;s12;s13;s15;s16;s17;s13s18;s15;s16;s17;s18;s19;s6;s25;s25;s26;s26;s27;s28;s28;s29;s29s30;s31s33;s31;s33;s35;s27;s34;s30;s41;s41;s42;s40s42;s45;s40;/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 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2022</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H19O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVPP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Stability</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#UwB97XD/Def2SVPP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Stable</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,solvent=TetraHydroFuran)geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#Integral=(ecpacc=13,acc2e=13,SuperFineGrid)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(Conver=10)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">POP=None</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="-1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
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                        y3="2.261702"
                        z3="0.2129">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.299295"
                        y3="3.659868"
                        z3="0.335456">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.484223"
                        y3="4.298618"
                        z3="0.012138">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.573031"
                        y3="3.54665"
                        z3="-0.453386">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.433543"
                        y3="2.17364"
                        z3="-0.59209">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.242328"
                        y3="1.48572"
                        z3="-0.27288">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="0.563098"
                        y3="4.222315"
                        z3="0.705123">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.563683"
                        y3="5.384977"
                        z3="0.118255">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.512315"
                        y3="4.035287"
                        z3="-0.727885">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.2630"
                        y3="1.59525"
                        z3="-1.010424">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a11"
                        x3="1.059112"
                        y3="1.809662"
                        z3="0.592813">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="1.340706"
                        y3="0.477198"
                        z3="0.889667">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="2.632598"
                        y3="0.013058"
                        z3="0.643915">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="0.649389"
                        y3="-0.013156"
                        z3="1.580624">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="3.061021"
                        y3="-1.276099"
                        z3="1.109534">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="4.298072"
                        y3="-1.797837"
                        z3="0.773358">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="5.200976"
                        y3="-1.090108"
                        z3="-0.040574">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="4.809363"
                        y3="0.175474"
                        z3="-0.498661">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="3.573597"
                        y3="0.722891"
                        z3="-0.175218">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
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                  <atom elementType="H"
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                        id="a23"
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                  <atom elementType="H"
                        id="a24"
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                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.08045"
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                        z3="-0.560955">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.013843"
                        y3="-0.970409"
                        z3="-0.138377">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="0.147597"
                        y3="-0.337106"
                        z3="-1.065548">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.19472"
                        y3="-0.662359"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.735511"
                        y3="-2.350086"
                        z3="-0.395249">
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                  </atom>
                  <atom elementType="C"
                        id="a30"
                        x3="0.462608"
                        y3="-1.71275"
                        z3="-1.344259">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.09052"
                        y3="-1.637176"
                        z3="0.982857">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a32"
                        x3="-3.389135"
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.678857"
                        y3="-3.321888"
                        z3="0.007747">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.473932"
                        y3="-2.728571"
                        z3="-1.033131">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a35"
                        x3="-3.843498"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.986492"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.486129"
                        y3="-4.377857"
                        z3="-0.19359">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.549854"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
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                        z3="-1.49243">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a40"
                        x3="-0.128061"
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a41"
                        x3="1.70529"
                        y3="-2.051794"
                        z3="-1.923865">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a42"
                        x3="2.019149"
                        y3="-3.365496"
                        z3="-2.217354">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="2.422637"
                        y3="-1.250424"
                        z3="-2.123762">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="2.986125"
                        y3="-3.615217"
                        z3="-2.663581">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a45"
                        x3="1.089166"
                        y3="-4.377834"
                        z3="-1.926171">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="1.325586"
                        y3="-5.42156"
                        z3="-2.154708">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.823737"
                        y3="-4.878145"
                        z3="-1.130391">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
               </bondArray>
               <formula concise="C27H19O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.28829999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H19O/c1-2-10-20(11-3-1)19-28-27-17-9-8-16-25(27)26-18-21-12-4-5-13-22(21)23-14-6-7-15-24(23)26/h1-19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,42,45,35,31,4,3,15,19,41,40,33,28,5,2,27,12,13,30,34,29,26,6,25,1,11/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3HHHHOC3C3HC3C3C3C3C3HHHHHC3C3C3C3C3C3C3HC3C3C3HHHHC3C3C3HHC3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s11;s12;s12;s13;s15;s16;s17;s13s18;s15;s16;s17;s18;s19;s6;s25;s25;s26;s26;s27;s28;s28;s29;s29s30;s31s33;s31;s33;s35;s27;s34;s30;s41;s41;s42;s40s42;s45;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=211Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=TScyc_a.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#UwB97XD/Def2SVPP Stable SCRF=(PCM,solvent=TetraHydroFuran) geom=check</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=202,11=2,14=-4,25=1,27=13,30=1,53=13,70=2201,72=20,74=-58,75=-7,116=2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=10,38=6,53=20,87=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=90,11=11,87=13/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/8=-1,42=1,87=13/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=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">TScyc_a wavefunction stability</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "TScyc_a.chk"</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </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">def2SVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">458</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">430</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">430</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">776</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">458</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">95</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2413.1922003119</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.410985 0.000000 2.440848 1.384409 0.000000 2.818646 2.409349 1.402737 0.000000 2.418723 2.761201 2.404544 1.387030 0.000000 1.421866 2.446692 2.837629 2.459834 1.412133 0.000000 2.145017 1.093948 2.162770 3.410860 3.854827 3.421258 0.000000 3.427806 2.149849 1.094418 2.173707 3.402048 3.931979 2.493871 0.000000 3.912317 3.405162 2.174888 1.093788 2.155903 3.443858 4.324059 2.516900 0.000000 3.406468 3.854554 3.393800 2.143434 1.094320 2.153853 4.948090 4.303908 2.468961 0.000000 1.349558 2.309711 3.605639 4.159822 3.706092 2.480120 2.465672 4.459499 5.253151 4.614867 0.000000 2.424425 3.623002 4.832549 5.151957 4.395279 3.006776 3.829443 5.754724 6.231235 5.104360 1.393872 0.000000 3.606879 4.689389 5.976067 6.386620 5.644609 4.245504 4.690887 6.836857 7.471287 6.324417 2.388777 1.394563 0.000000 2.773399 3.992687 5.060024 5.214730 4.359729 3.043141 4.325871 6.014653 6.248111 4.960574 2.113365 1.093521 2.193451 0.000000 4.864049 6.021187 7.276056 7.579193 6.707195 5.296936 6.052745 8.169483 8.648450 7.261688 3.714373 2.466146 1.436062 2.762774 0.000000 6.051326 7.149412 8.436892 8.790932 7.934212 6.524753 7.084978 9.294199 9.863124 8.477307 4.851547 3.733005 2.463716 4.141214 1.384023 0.000000 6.322896 7.277132 8.586794 9.061187 8.321184 6.942984 7.091390 9.365498 10.132301 8.932561 5.095575 4.268897 2.877858 4.950258 2.436545 1.406628 0.000000 5.431177 6.239803 7.541250 8.115825 7.514059 6.196022 5.988053 8.254406 9.176112 8.212229 4.233942 3.748342 2.463770 4.654502 2.783892 2.402791 1.401750 0.000000 4.051740 4.887322 6.196972 6.769935 6.193883 4.876944 4.699369 6.943545 7.841401 6.942452 2.844921 2.485990 1.435382 3.489375 2.430902 2.789038 2.439971 1.389747 0.000000 5.072647 6.293849 7.472121 7.651874 6.697066 5.323926 6.431724 8.406078 8.691099 7.163110 4.064761 2.694579 2.184233 2.535275 1.096188 2.148909 3.423568 3.879995 3.429387 0.000000 6.982306 8.124737 9.393719 9.684939 8.761915 7.357330 8.090607 10.274410 10.746739 9.236198 5.815523 4.603685 3.447017 4.826363 2.140404 1.096917 2.168932 3.401847 3.885917 2.454568 0.000000 7.387684 8.311283 9.619514 10.107309 9.369955 8.001374 8.086451 10.374879 11.172159 9.962903 6.165477 5.362522 3.971851 6.027868 3.428257 2.183276 1.093993 2.179753 3.432263 4.324889 2.513494 0.000000 5.997315 6.643473 7.908283 8.562109 8.070406 6.828941 6.300242 8.531577 9.592399 8.797005 4.872604 4.626332 3.447376 5.604071 3.881187 3.402320 2.163744 1.097327 2.144537 4.977309 4.316021 2.508432 0.000000 3.581566 4.188499 5.468531 6.154376 5.752997 4.557439 3.921574 6.132057 7.200325 6.580734 2.519671 2.729580 2.183632 3.816055 3.428498 3.882932 3.424618 2.154298 1.093950 4.343447 4.979831 4.326913 2.460627 0.000000 2.521582 3.802865 4.308374 3.805559 2.520240 1.475534 4.661751 5.402014 4.673647 2.713038 3.002258 2.854961 3.903798 2.753617 4.657753 5.840784 6.404813 5.891529 4.718568 4.569479 6.553298 7.427232 6.636042 4.686890 0.000000 3.745322 4.960207 5.297716 4.562427 3.204223 2.577964 5.858029 6.376475 5.258320 2.983868 4.207908 3.795450 4.813378 3.311209 5.234976 6.430876 7.216475 6.928130 5.838503 4.857371 6.954164 8.210100 7.766482 5.967873 1.444391 0.000000 2.911947 4.258911 5.031319 4.781225 3.631844 2.425471 4.908791 6.088686 5.711986 3.920358 2.861754 2.430939 3.036463 2.712742 3.755094 4.768832 5.210972 4.723999 3.695100 3.891772 5.523950 6.189771 5.456395 3.795461 1.382302 2.435680 0.000000 4.235274 5.208750 5.279548 4.381281 3.166221 3.028950 6.163925 6.281339 4.889940 2.769486 4.919957 4.685844 5.866557 4.021879 6.307024 7.580504 8.430371 8.121417 6.951119 5.813725 8.073305 9.452178 8.969839 7.010303 2.510811 1.422390 3.745022 0.000000 4.913077 6.222234 6.665911 5.956200 4.581495 3.869317 7.049176 7.753993 6.636315 4.275201 5.107808 4.371231 5.073923 3.879829 5.140481 6.170474 7.058909 7.016019 6.138260 4.658411 6.510022 7.957365 7.901866 6.472530 2.491137 1.430720 2.836809 2.439854 0.000000 4.312971 5.680401 6.462701 6.137592 4.904842 3.779533 6.279734 7.524794 7.015686 4.993442 4.063921 3.249207 3.411760 3.387986 3.600488 4.382046 4.953727 4.814011 4.120347 3.630157 4.927505 5.812237 5.607497 4.518023 2.468531 2.852723 1.438509 4.269598 2.477609 0.000000 5.593484 6.546082 6.555054 5.589062 4.443911 4.409258 7.487785 7.512860 5.952965 3.886713 6.208989 5.829020 6.930979 5.045940 7.161771 8.392746 9.363685 9.202636 8.102453 6.515940 8.741567 10.348117 10.101454 8.259061 3.779228 2.452414 4.883419 1.380324 2.820192 5.113918 0.000000 3.802784 4.542119 4.446313 3.533903 2.509276 2.675152 5.518661 5.385959 3.997503 2.247852 4.682475 4.730991 6.036895 4.118367 6.662158 7.988812 8.761764 8.314778 7.049774 6.245128 8.572568 9.820281 9.113376 6.969944 2.737165 2.172991 4.095283 1.091358 3.429917 4.909839 2.133079 0.000000 6.131184 7.383402 7.713578 6.884814 5.533607 5.025481 8.240850 8.778685 7.440687 5.055308 6.375541 5.600689 6.303819 4.949634 6.192365 7.182370 8.189929 8.280183 7.448953 5.539886 7.360533 9.044369 9.203469 7.836825 3.772559 2.448071 4.248497 2.771438 1.413048 3.779689 2.404556 3.861902 0.000000 5.153399 6.535724 7.175978 6.642343 5.297760 4.350709 7.239598 8.266977 7.421235 5.145371 5.058605 4.155360 4.469848 3.932817 4.381390 5.186684 5.989517 6.052466 5.388052 4.068498 5.499380 6.800962 6.910477 5.848181 2.880675 2.502607 2.471125 3.783360 1.463464 1.416263 4.281946 4.664577 2.509411 0.000000 6.430883 7.539158 7.685318 6.749382 5.496078 5.258719 8.448358 8.693302 7.167012 4.914824 6.858395 6.238167 7.136755 5.463169 7.126420 8.228385 9.268482 9.286413 8.335838 6.410915 8.432299 10.175092 10.218778 8.638148 4.284623 2.840268 5.095672 2.413579 2.447122 4.922560 1.405591 3.396457 1.382654 3.785548 0.000000 6.182130 6.971470 6.826515 5.819330 4.852957 5.040384 7.913984 7.694462 6.034614 4.268266 6.890841 6.620216 7.793589 5.793951 8.059718 9.327049 10.313648 10.123508 8.975596 7.384079 9.674483 11.316081 11.020333 9.083267 4.654785 3.438238 5.849478 2.145100 3.914333 6.178203 1.094507 2.449693 3.398728 5.375341 2.172847 0.000000 7.048823 8.346685 8.736552 7.929240 6.563816 5.994569 9.168883 9.811273 8.492321 6.078549 7.174438 6.276118 6.795801 5.659499 6.487673 7.322354 8.362074 8.605236 7.920748 5.806410 7.359156 9.125858 9.534139 8.408914 4.657909 3.440465 4.901478 3.863235 2.171623 4.137860 3.386655 4.953300 1.092131 2.733845 2.128660 4.289858 0.000000 7.497768 8.578993 8.679868 7.707173 6.495734 6.329360 9.487210 9.662606 8.050588 5.858497 7.917028 7.259452 8.122068 6.440090 8.008565 9.066122 10.161741 10.260989 9.351423 7.224764 9.176425 11.034910 11.212686 9.693529 5.378305 3.933983 6.162229 3.406836 3.434487 5.891370 2.176585 4.299859 2.151690 4.659835 1.093763 2.513077 2.448965 0.000000 2.694730 3.887967 4.758193 4.730331 3.803417 2.621518 4.403466 5.741212 5.694720 4.273985 2.520475 2.439922 2.832684 3.107201 3.829867 4.706581 4.857727 4.121763 3.071209 4.247554 5.601001 5.819020 4.702977 2.955989 2.144837 3.429625 1.093089 4.647039 3.919244 2.161848 5.866442 4.825108 5.331974 3.428794 6.161664 6.785348 5.963474 7.235083 0.000000 6.514882 7.906533 8.580016 8.043453 6.692693 5.761237 8.564204 9.668915 8.799721 6.478332 6.298051 5.270091 5.310346 5.056959 4.895607 5.404924 6.240556 6.562672 6.163285 4.541215 5.472448 6.882097 7.407700 6.764056 4.292855 3.818750 3.747671 4.972792 2.534463 2.424487 5.197019 5.937294 2.981056 1.414415 4.363257 6.267974 2.642715 5.001688 4.579859 0.000000 5.160473 6.461112 7.365380 7.197840 6.062825 4.891647 6.897871 8.376275 8.105943 6.230506 4.654251 3.800615 3.423011 4.189560 3.411923 3.749937 4.085516 4.077646 3.774549 3.725979 4.268561 4.787675 4.780972 4.311952 3.745075 4.264892 2.470480 5.680801 3.776871 1.412498 6.497103 6.297600 4.956309 2.449580 6.197099 7.569646 5.096313 7.103291 2.657150 2.783220 0.000000 6.503526 7.826095 8.716816 8.483953 7.290403 6.160561 8.260498 9.739740 9.358804 7.346208 5.966655 4.988001 4.469654 5.247768 4.064389 4.073746 4.476582 4.824694 4.827167 4.244971 4.265497 4.939681 5.498400 5.495122 4.899063 5.130654 3.741726 6.510399 4.295182 2.432424 7.110309 7.265252 5.198483 2.832580 6.547365 8.202008 5.041628 7.313953 4.032728 2.420782 1.382193 0.000000 4.943297 6.129245 7.114597 7.124519 6.136181 4.933986 6.435165 8.058904 8.069131 6.454754 4.313132 3.638132 3.049674 4.289256 3.295815 3.494314 3.476283 3.220342 3.002584 3.908027 4.209059 4.181428 3.799653 3.466319 4.049569 4.868523 2.670164 6.267159 4.635430 2.159417 7.226470 6.737592 5.904196 3.429943 7.077892 8.268624 6.132078 8.033151 2.398269 3.876885 1.093956 2.155248 0.000000 7.257773 8.527313 9.474822 9.331747 8.196020 7.043779 8.868266 10.461494 10.222859 8.302617 6.614136 5.663994 4.922285 6.037256 4.439986 4.103246 4.261679 4.730795 5.035500 4.775137 4.212441 4.493654 5.266721 5.738924 5.862998 6.194460 4.621360 7.584372 5.388852 3.424636 8.202930 8.310553 6.270091 3.926385 7.627032 9.294053 6.052110 8.369172 4.724464 3.411620 2.152211 1.093856 2.490214 0.000000 7.085587 8.464481 9.255279 8.853148 7.557186 6.523075 9.009052 10.321326 9.663857 7.446991 6.680666 5.618145 5.316715 5.616176 4.767020 4.923507 5.592102 6.050642 5.937646 4.626510 4.911399 6.062019 6.810270 6.623209 5.114301 4.943219 4.237300 6.204750 3.799248 2.798906 6.542385 7.104325 4.364981 2.441488 5.746647 7.621856 3.972980 6.370528 4.819953 1.384961 2.406258 1.405163 3.405566 2.173432 0.000000 8.174868 9.555809 10.347565 9.925850 8.617417 7.605654 10.087832 11.414704 10.717885 8.461686 7.740185 6.638056 6.251052 6.607631 5.554445 5.526357 6.184633 6.797499 6.835658 5.377697 5.328380 6.501412 7.521600 7.573584 6.183967 5.918625 5.331567 7.115405 4.679739 3.893178 7.314375 8.061361 5.012025 3.427592 6.375557 8.369946 4.411855 6.859501 5.895853 2.147477 3.398939 2.170795 4.313102 2.505836 1.094297 0.000000 7.295879 8.678791 9.271169 8.631079 7.253200 6.435007 9.386735 10.365245 9.318783 6.918760 7.158304 6.119243 6.246461 5.760888 5.751812 6.272598 7.199590 7.594074 7.184742 5.250452 6.219713 7.812684 8.464176 7.796178 4.965253 4.203670 4.644215 5.134387 2.786188 3.423470 5.063750 6.179125 2.675586 2.180020 3.993976 6.073602 1.972671 4.421629 5.553045 1.091983 3.874769 3.398763 4.968509 4.296592 2.131379 2.442154 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H19O(1-)</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="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.385498"
                                 y3="-2.445422"
                                 z3="0.038336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.060671"
                                 y3="-3.681174"
                                 z3="-0.050764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.364407"
                                 y3="-3.765398"
                                 z3="-0.508769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.038897"
                                 y3="-2.59936"
                                 z3="-0.900036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.376765"
                                 y3="-1.382546"
                                 z3="-0.830787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.048206"
                                 y3="-1.255351"
                                 z3="-0.369403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.513946"
                                 y3="-4.574566"
                                 z3="0.264932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="3.859516"
                                 y3="-4.739741"
                                 z3="-0.565978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="5.06398"
                                 y3="-2.647765"
                                 z3="-1.278499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.882664"
                                 y3="-0.481522"
                                 z3="-1.191008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.131467"
                                 y3="-2.549691"
                                 z3="0.526024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.606265"
                                 y3="-1.477594"
                                 z3="1.025261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.994281"
                                 y3="-1.525887"
                                 z3="0.899224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.092656"
                                 y3="-0.844292"
                                 z3="1.753906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.835321"
                                 y3="-0.570727"
                                 z3="1.564501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.202975"
                                 y3="-0.534204"
                                 z3="1.355438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.840147"
                                 y3="-1.433475"
                                 z3="0.481411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.041254"
                                 y3="-2.382307"
                                 z3="-0.171575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.666203"
                                 y3="-2.441255"
                                 z3="0.02119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.371147"
                                 y3="0.153875"
                                 z3="2.243561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.798313"
                                 y3="0.220448"
                                 z3="1.883927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.921932"
                                 y3="-1.397288"
                                 z3="0.322498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.508341"
                                 y3="-3.10183"
                                 z3="-0.855857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.074157"
                                 y3="-3.193689"
                                 z3="-0.508009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.32711"
                                 y3="0.030181"
                                 z3="-0.437433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.838783"
                                 y3="1.271952"
                                 z3="0.094038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.004315"
                                 y3="-0.034636"
                                 z3="-0.833374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.109718"
                                 y3="1.361298"
                                 z3="0.726443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.03548"
                                 y3="2.45515"
                                 z3="0.052712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.833225"
                                 y3="1.133259"
                                 z3="-0.89549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.600268"
                                 y3="2.552802"
                                 z3="1.221392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.707743"
                                 y3="0.456039"
                                 z3="0.844482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.572083"
                                 y3="3.660877"
                                 z3="0.557674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.327997"
                                 y3="2.387622"
                                 z3="-0.474636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.832746"
                                 y3="3.726118"
                                 z3="1.121769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.583017"
                                 y3="2.57701"
                                 z3="1.702603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.975513"
                                 y3="4.574923"
                                 z3="0.520596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.214976"
                                 y3="4.675955"
                                 z3="1.506511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.365116"
                                 y3="-0.929929"
                                 z3="-1.340141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-1.181764"
                                 y3="3.510917"
                                 z3="-0.573933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-2.159006"
                                 y3="1.030021"
                                 z3="-1.371724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-2.973332"
                                 y3="2.143558"
                                 z3="-1.457563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.533633"
                                 y3="0.043327"
                                 z3="-1.659521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.999181"
                                 y3="2.049766"
                                 z3="-1.825473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-2.474643"
                                 y3="3.394593"
                                 z3="-1.056686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.109281"
                                 y3="4.283757"
                                 z3="-1.12079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.830547"
                                 y3="4.498957"
                                 z3="-0.269218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a40" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a40 a45" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                        </bondArray>
                        <formula concise="C27H19O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.28829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H19O/c1-2-10-20(11-3-1)19-28-27-17-9-8-16-25(27)26-18-21-12-4-5-13-22(21)23-14-6-7-15-24(23)26/h1-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,42,45,35,31,4,3,15,19,41,40,33,28,5,2,27,12,13,30,34,29,26,6,25,1,11/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3HHHHOC3C3HC3C3C3C3C3HHHHHC3C3C3C3C3C3C3HC3C3C3HHHHC3C3C3HHC3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s11;s12;s12;s13;s15;s16;s17;s13s18;s15;s16;s17;s18;s19;s6;s25;s25;s26;s26;s27;s28;s28;s29;s29s30;s31s33;s31;s33;s35;s27;s34;s30;s41;s41;s42;s40s42;s45;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2246217 0.1841510 0.1133243</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1114.39886504</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT23600.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-03-17T12:25:24.000</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-C203-8</scalar>
                           <formula concise="C 27.0 H 19.0 O 1.0" formalCharge="0">
                              <atomArray count="27.0 19.0 1.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">UVIQOSKI</scalar>
                           <scalar dataType="xsd:date">2022-03-17T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">TScyc_a wavefunction stability</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">-1</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">HF=-1114.398865</scalar>
                           <scalar dataType="xsd:string">S2=0.</scalar>
                           <scalar dataType="xsd:string">S2-1=0.</scalar>
                           <scalar dataType="xsd:string">S2A=0.</scalar>
                           <scalar dataType="xsd:string">RMSD=0.000e+00</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C27H19O1)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="C" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.1544078324</scalar>
                           <scalar dataType="xsd:string">2.2617023901</scalar>
                           <scalar dataType="xsd:string">0.2128997458</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.2992953335</scalar>
                           <scalar dataType="xsd:string">3.6598679929</scalar>
                           <scalar dataType="xsd:string">0.3354559956</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.4842228594</scalar>
                           <scalar dataType="xsd:string">4.298617622</scalar>
                           <scalar dataType="xsd:string">0.0121377915</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.5730307269</scalar>
                           <scalar dataType="xsd:string">3.5466498881</scalar>
                           <scalar dataType="xsd:string">-0.4533861005</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.4335432817</scalar>
                           <scalar dataType="xsd:string">2.173639661</scalar>
                           <scalar dataType="xsd:string">-0.5920902164</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.2423284881</scalar>
                           <scalar dataType="xsd:string">1.4857202397</scalar>
                           <scalar dataType="xsd:string">-0.2728801176</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.5630977412</scalar>
                           <scalar dataType="xsd:string">4.2223148843</scalar>
                           <scalar dataType="xsd:string">0.7051231496</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.563683124</scalar>
                           <scalar dataType="xsd:string">5.3849765858</scalar>
                           <scalar dataType="xsd:string">0.1182549655</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5123154429</scalar>
                           <scalar dataType="xsd:string">4.0352867606</scalar>
                           <scalar dataType="xsd:string">-0.7278850315</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.2629999273</scalar>
                           <scalar dataType="xsd:string">1.5952499979</scalar>
                           <scalar dataType="xsd:string">-1.0104244091</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.0591122995</scalar>
                           <scalar dataType="xsd:string">1.8096623546</scalar>
                           <scalar dataType="xsd:string">0.5928131983</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.3407058559</scalar>
                           <scalar dataType="xsd:string">0.477197737</scalar>
                           <scalar dataType="xsd:string">0.8896666086</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.6325981312</scalar>
                           <scalar dataType="xsd:string">0.0130577204</scalar>
                           <scalar dataType="xsd:string">0.6439152089</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a14"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.6493893634</scalar>
                           <scalar dataType="xsd:string">-0.013155831</scalar>
                           <scalar dataType="xsd:string">1.5806244294</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a15"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.0610208865</scalar>
                           <scalar dataType="xsd:string">-1.2760993547</scalar>
                           <scalar dataType="xsd:string">1.1095339155</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a16"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.2980721956</scalar>
                           <scalar dataType="xsd:string">-1.7978366455</scalar>
                           <scalar dataType="xsd:string">0.7733583361</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a17"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.200975948</scalar>
                           <scalar dataType="xsd:string">-1.0901080072</scalar>
                           <scalar dataType="xsd:string">-0.0405743052</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a18"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.8093628496</scalar>
                           <scalar dataType="xsd:string">0.1754741337</scalar>
                           <scalar dataType="xsd:string">-0.498660618</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a19"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.5735972852</scalar>
                           <scalar dataType="xsd:string">0.7228914685</scalar>
                           <scalar dataType="xsd:string">-0.1752176461</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a20"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.3778692564</scalar>
                           <scalar dataType="xsd:string">-1.8613571545</scalar>
                           <scalar dataType="xsd:string">1.735956894</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a21"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.5730035527</scalar>
                           <scalar dataType="xsd:string">-2.790552345</scalar>
                           <scalar dataType="xsd:string">1.1503943617</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a22"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.1768651811</scalar>
                           <scalar dataType="xsd:string">-1.5104033979</scalar>
                           <scalar dataType="xsd:string">-0.300983789</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a23"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.4930254179</scalar>
                           <scalar dataType="xsd:string">0.7557518205</scalar>
                           <scalar dataType="xsd:string">-1.1311238807</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a24"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.3008076184</scalar>
                           <scalar dataType="xsd:string">1.7124352066</scalar>
                           <scalar dataType="xsd:string">-0.5535239426</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a25"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.0804498938</scalar>
                           <scalar dataType="xsd:string">0.0476628</scalar>
                           <scalar dataType="xsd:string">-0.5609553732</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a26"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.0138429498</scalar>
                           <scalar dataType="xsd:string">-0.9704091685</scalar>
                           <scalar dataType="xsd:string">-0.1383774182</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a27"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.1475966195</scalar>
                           <scalar dataType="xsd:string">-0.3371057079</scalar>
                           <scalar dataType="xsd:string">-1.0655477122</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a28"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.1947201795</scalar>
                           <scalar dataType="xsd:string">-0.6623586683</scalar>
                           <scalar dataType="xsd:string">0.5922580664</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a29"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.7355112684</scalar>
                           <scalar dataType="xsd:string">-2.3500864306</scalar>
                           <scalar dataType="xsd:string">-0.3952493796</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a30"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.4626079855</scalar>
                           <scalar dataType="xsd:string">-1.7127496287</scalar>
                           <scalar dataType="xsd:string">-1.3442589443</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a31"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.0905201021</scalar>
                           <scalar dataType="xsd:string">-1.6371760394</scalar>
                           <scalar dataType="xsd:string">0.9828569618</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a32"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.3891354969</scalar>
                           <scalar dataType="xsd:string">0.3742784205</scalar>
                           <scalar dataType="xsd:string">0.872699854</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a33"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.6788568426</scalar>
                           <scalar dataType="xsd:string">-3.3218881869</scalar>
                           <scalar dataType="xsd:string">0.0077466433</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a34"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.4739321041</scalar>
                           <scalar dataType="xsd:string">-2.7285713944</scalar>
                           <scalar dataType="xsd:string">-1.0331310192</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a35"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.8434979362</scalar>
                           <scalar dataType="xsd:string">-2.9857102464</scalar>
                           <scalar dataType="xsd:string">0.6728230217</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a36"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.9864915169</scalar>
                           <scalar dataType="xsd:string">-1.3568366118</scalar>
                           <scalar dataType="xsd:string">1.545520775</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a37"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.4861285943</scalar>
                           <scalar dataType="xsd:string">-4.3778569237</scalar>
                           <scalar dataType="xsd:string">-0.1935897982</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a38"/>
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                           <scalar dataType="xsd:string">-4.549854384</scalar>
                           <scalar dataType="xsd:string">-3.7647215886</scalar>
                           <scalar dataType="xsd:string">0.9736857844</scalar>
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                        <list type="molecule">
                           <atom elementType="H" id="a39"/>
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                           <scalar dataType="xsd:string">0.8163594335</scalar>
                           <scalar dataType="xsd:string">0.4148054466</scalar>
                           <scalar dataType="xsd:string">-1.4924303437</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a40"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.1280614523</scalar>
                           <scalar dataType="xsd:string">-4.064184752</scalar>
                           <scalar dataType="xsd:string">-1.3447083821</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a41"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.7052896475</scalar>
                           <scalar dataType="xsd:string">-2.0517937375</scalar>
                           <scalar dataType="xsd:string">-1.9238645933</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a42"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.0191486744</scalar>
                           <scalar dataType="xsd:string">-3.3654964097</scalar>
                           <scalar dataType="xsd:string">-2.2173536482</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a43"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.4226367148</scalar>
                           <scalar dataType="xsd:string">-1.2504241746</scalar>
                           <scalar dataType="xsd:string">-2.12376239</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a44"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.9861246276</scalar>
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                           <scalar dataType="xsd:string">-2.6635807753</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a45"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.0891661593</scalar>
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                           <scalar dataType="xsd:string">-1.9261714722</scalar>
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                        <list type="molecule">
                           <atom elementType="H" id="a46"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.3255855581</scalar>
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                           <scalar dataType="xsd:string">-2.1547083462</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a47"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.8237371959</scalar>
                           <scalar dataType="xsd:string">-4.8781447132</scalar>
                           <scalar dataType="xsd:string">-1.1303913044</scalar>
                        </list>
                     </module>
                  </list>
               </module>
            </module>
         </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 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-C203-8</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">UVIQOSKI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">TScyc_a frequencies and NBO</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2022</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H19O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVPP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#UwB97XD/Def2SVPP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,solvent=TetraHydroFuran)#Integral=(ecpacc=13,acc2e=13,SuperFineGrid)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(Conver=10)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">POP=None#geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="-1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.154408"
                        y3="2.261702"
                        z3="0.2129">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.299295"
                        y3="3.659868"
                        z3="0.335456">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.484223"
                        y3="4.298618"
                        z3="0.012138">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.573031"
                        y3="3.54665"
                        z3="-0.453386">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.433543"
                        y3="2.17364"
                        z3="-0.59209">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.242328"
                        y3="1.48572"
                        z3="-0.27288">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="0.563098"
                        y3="4.222315"
                        z3="0.705123">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.563683"
                        y3="5.384977"
                        z3="0.118255">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.512315"
                        y3="4.035287"
                        z3="-0.727885">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.2630"
                        y3="1.59525"
                        z3="-1.010424">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a11"
                        x3="1.059112"
                        y3="1.809662"
                        z3="0.592813">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="1.340706"
                        y3="0.477198"
                        z3="0.889667">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="2.632598"
                        y3="0.013058"
                        z3="0.643915">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="0.649389"
                        y3="-0.013156"
                        z3="1.580624">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="3.061021"
                        y3="-1.276099"
                        z3="1.109534">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="4.298072"
                        y3="-1.797837"
                        z3="0.773358">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="5.200976"
                        y3="-1.090108"
                        z3="-0.040574">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="4.809363"
                        y3="0.175474"
                        z3="-0.498661">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="3.573597"
                        y3="0.722891"
                        z3="-0.175218">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="2.377869"
                        y3="-1.861357"
                        z3="1.735957">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="4.573004"
                        y3="-2.790552"
                        z3="1.150394">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="6.176865"
                        y3="-1.510403"
                        z3="-0.300984">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="5.493025"
                        y3="0.755752"
                        z3="-1.131124">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="3.300808"
                        y3="1.712435"
                        z3="-0.553524">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.08045"
                        y3="0.047663"
                        z3="-0.560955">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.013843"
                        y3="-0.970409"
                        z3="-0.138377">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="0.147597"
                        y3="-0.337106"
                        z3="-1.065548">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.19472"
                        y3="-0.662359"
                        z3="0.592258">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.735511"
                        y3="-2.350086"
                        z3="-0.395249">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a30"
                        x3="0.462608"
                        y3="-1.71275"
                        z3="-1.344259">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.09052"
                        y3="-1.637176"
                        z3="0.982857">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.389135"
                        y3="0.374278"
                        z3="0.8727">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.678857"
                        y3="-3.321888"
                        z3="0.007747">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.473932"
                        y3="-2.728571"
                        z3="-1.033131">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a35"
                        x3="-3.843498"
                        y3="-2.98571"
                        z3="0.672823">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.986492"
                        y3="-1.356837"
                        z3="1.545521">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.486129"
                        y3="-4.377857"
                        z3="-0.19359">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.549854"
                        y3="-3.764722"
                        z3="0.973686">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="0.816359"
                        y3="0.414805"
                        z3="-1.49243">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a40"
                        x3="-0.128061"
                        y3="-4.064185"
                        z3="-1.344708">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a41"
                        x3="1.70529"
                        y3="-2.051794"
                        z3="-1.923865">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a42"
                        x3="2.019149"
                        y3="-3.365496"
                        z3="-2.217354">
                     <property dictRef="g:atomicType">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="2.422637"
                        y3="-1.250424"
                        z3="-2.123762">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="2.986125"
                        y3="-3.615217"
                        z3="-2.663581">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a45"
                        x3="1.089166"
                        y3="-4.377834"
                        z3="-1.926171">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="1.325586"
                        y3="-5.42156"
                        z3="-2.154708">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.823737"
                        y3="-4.878145"
                        z3="-1.130391">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
               </bondArray>
               <formula concise="C27H19O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.28829999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H19O/c1-2-10-20(11-3-1)19-28-27-17-9-8-16-25(27)26-18-21-12-4-5-13-22(21)23-14-6-7-15-24(23)26/h1-19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,42,45,35,31,4,3,15,19,41,40,33,28,5,2,27,12,13,30,34,29,26,6,25,1,11/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3HHHHOC3C3HC3C3C3C3C3HHHHHC3C3C3C3C3C3C3HC3C3C3HHHHC3C3C3HHC3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s11;s12;s12;s13;s15;s16;s17;s13s18;s15;s16;s17;s18;s19;s6;s25;s25;s26;s26;s27;s28;s28;s29;s29s30;s31s33;s31;s33;s35;s27;s34;s30;s41;s41;s42;s40s42;s45;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=211Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=TScyc_a.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#UwB97XD/Def2SVPP Freq=NoRaman SCRF=(PCM,solvent=TetraHydroFuran) #Int</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,29=2,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=202,11=2,14=-4,25=1,27=13,30=1,53=13,70=2201,71=2,72=20,74=-58,75=-7,116=2,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=10,38=6,53=20,87=13,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11,87=13/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,87=13/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,87=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1,87=13/1,2,3,16</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">TScyc_a frequencies and NBO</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "TScyc_a.chk"</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 13 13 15 15 16 16 17 17 18 18 19 25 25 26 26 27 27 28 28 29 29 30 30 31 31 33 33 34 35 40 40 41 41 42 42 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 6 11 3 7 4 8 5 9 6 10 25 12 13 14 15 19 16 20 17 21 18 22 19 23 24 26 27 28 29 30 39 31 32 33 34 34 41 35 36 35 37 40 38 45 47 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.411 1.4219 1.3496 1.3844 1.0939 1.4027 1.0944 1.387 1.0938 1.4121 1.0943 1.4755 1.3939 1.3946 1.0935 1.4361 1.4354 1.384 1.0962 1.4066 1.0969 1.4017 1.094 1.3897 1.0973 1.094 1.4444 1.3823 1.4224 1.4307 1.4385 1.0931 1.3803 1.0914 1.413 1.4635 1.4163 1.4125 1.4056 1.0945 1.3827 1.0921 1.4144 1.0938 1.385 1.092 1.3822 1.094 1.0939 1.4052 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 11 11 13 12 12 15 13 13 16 15 15 17 16 16 18 17 17 19 13 13 18 6 6 26 25 25 28 25 25 30 26 26 31 26 26 33 27 27 34 28 28 35 29 29 35 29 29 30 31 31 33 34 34 45 30 30 42 41 41 44 40 40 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 35 40 40 40 41 41 41 42 42 42 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">6 11 11 3 7 7 4 8 8 5 9 9 6 10 10 5 25 25 12 13 14 14 15 19 19 16 20 20 17 21 21 18 22 22 19 23 23 18 24 24 26 27 27 28 29 29 30 39 39 31 32 32 33 34 34 34 41 41 35 36 36 35 37 37 30 40 40 33 38 38 45 47 47 42 43 43 44 45 45 42 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">119.4654 113.5653 126.9692 121.6548 117.25 121.0936 119.6385 119.834 120.5272 119.0637 120.688 120.2309 122.9873 119.0255 117.9255 117.1811 120.9739 121.5464 124.181 117.8902 115.818 123.2131 121.1986 122.9075 115.6829 121.7561 118.5972 119.6411 121.642 118.7962 119.5611 117.6476 121.1336 121.2176 121.8702 119.4549 118.6749 121.3967 118.7639 119.8382 123.9817 116.105 118.9933 122.2847 120.0964 117.5536 122.1043 119.6448 116.6266 122.0861 119.0519 118.8481 118.824 119.6932 121.4629 119.9033 120.1127 119.9838 120.0719 119.7254 120.1981 122.161 119.6417 118.1908 118.7055 123.4377 117.8525 119.1699 120.6073 120.2065 121.4164 120.3212 118.2624 121.0002 118.4277 120.5669 120.2873 119.3706 120.3397 120.366 119.5751 120.0585</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="124">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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="124">6 6 11 11 2 2 11 11 2 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 1 1 5 5 1 1 11 11 14 14 12 12 19 19 12 12 15 15 13 13 20 20 15 15 21 21 16 16 22 22 17 17 23 23 6 6 27 27 6 6 26 26 25 25 29 29 25 25 28 28 25 25 39 39 26 26 32 32 26 26 34 34 26 26 33 33 27 27 41 41 27 27 34 34 28 28 36 36 29 29 37 37 29 29 30 30 34 34 47 47 30 30 43 43 41 41 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="124">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 40 40 40 40 41 41 41 41 42 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="124">2 2 2 2 6 6 6 6 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 12 12 13 13 13 13 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 34 34 34 34 41 41 41 41 35 35 35 35 35 35 35 35 40 40 40 40 45 45 45 45 42 42 42 42 45 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="124">3 7 3 7 5 25 5 25 12 12 4 8 4 8 5 9 5 9 6 10 6 10 1 25 1 25 26 27 26 27 13 14 15 19 15 19 16 20 16 20 18 24 18 24 17 21 17 21 18 22 18 22 19 23 19 23 13 24 13 24 28 29 28 29 30 39 30 39 31 32 31 32 33 34 33 34 34 41 34 41 35 36 35 36 35 37 35 37 30 40 30 40 29 40 29 40 42 43 42 43 33 38 33 38 31 38 31 38 45 47 45 47 42 46 42 46 44 45 44 45 40 46 40 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="124">0.9421 -179.5129 -178.9553 0.5897 -0.8934 172.9251 178.989 -7.1926 162.9366 -16.9516 -0.1781 -179.981 -179.7058 0.4914 -0.5997 -179.085 179.2017 0.7164 0.6287 -176.4519 179.1211 2.0405 0.1247 -173.6561 177.2355 3.4547 133.7347 -35.1445 -52.7189 138.4019 149.8203 -49.3552 170.2783 -15.2296 10.9743 -174.5336 174.2335 -4.9051 -0.6365 -179.7751 -174.0927 5.5152 0.6803 -179.7118 0.1171 -179.5827 179.2469 -0.4529 0.3846 179.9877 -179.9178 -0.3147 -0.3385 179.6718 -179.9413 0.0691 -0.2094 -179.8131 179.7803 0.1766 0.6625 -176.3243 169.2414 -7.7455 177.6088 -17.4134 8.1448 173.1226 179.3597 -2.013 -3.5806 175.0466 -178.8396 2.7607 4.0335 -174.3662 -3.4504 176.7292 -168.855 11.3246 0.6746 179.8969 -177.9553 1.2669 -1.7544 179.1891 176.6159 -2.4407 1.9166 -178.8513 -176.4397 2.7924 -1.696 179.0287 178.1246 -1.1507 -179.0469 1.7814 1.1328 -178.0388 1.7753 -179.6934 -177.4433 1.088 -1.2126 -179.7499 177.8571 -0.6802 -178.7667 1.3097 0.4716 -179.452 0.2601 -179.9888 -179.8147 -0.0637 -179.8287 -0.3873 -0.6748 178.7667 -0.3093 179.9409 179.1319 -0.6179</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="124">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</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 1 out of a maximum of 2</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="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="135">-0.02772 0.00817 0.00907 0.01140 0.01282 0.01535 0.01593 0.01611 0.01712 0.01736 0.01770 0.01811 0.01830 0.01869 0.01886 0.01955 0.01981 0.02046 0.02190 0.02216 0.02274 0.02343 0.02348 0.02394 0.02424 0.02485 0.02516 0.02550 0.02586 0.02593 0.02705 0.02769 0.02781 0.02847 0.02899 0.03000 0.03018 0.03126 0.03139 0.03242 0.03281 0.03829 0.06757 0.10682 0.10770 0.10966 0.11022 0.11276 0.11380 0.11606 0.11678 0.11688 0.12068 0.12215 0.12247 0.12260 0.12378 0.12403 0.12561 0.12646 0.12661 0.12842 0.16728 0.17567 0.18060 0.18569 0.18771 0.18868 0.19076 0.19139 0.19238 0.19254 0.19433 0.19579 0.19849 0.20175 0.20285 0.20533 0.21324 0.21886 0.22036 0.23987 0.26307 0.27700 0.28886 0.29773 0.31514 0.31990 0.33462 0.34431 0.35025 0.35148 0.35379 0.35417 0.35661 0.35795 0.35921 0.35966 0.35995 0.36045 0.36063 0.36091 0.36191 0.36253 0.36265 0.36333 0.36382 0.36390 0.36581 0.36756 0.37609 0.38069 0.39316 0.40735 0.40976 0.42384 0.43072 0.44539 0.44912 0.45795 0.46063 0.46302 0.46971 0.49004 0.49492 0.49992 0.50156 0.50681 0.51023 0.52229 0.52283 0.52402 0.52957 0.59175 1.31539</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 76.21 degrees.</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">0.00022667 0.00000007</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="257">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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124</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">0.000037 0.000006 0.000917 0.000227</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 YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.353922e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 1 2 2 3 3 4 4 5 5 6 11 12 12 13 13 15 15 16 16 17 17 18 18 19 25 25 26 26 27 27 28 28 29 29 30 30 31 31 33 33 34 35 40 40 41 41 42 42 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 6 11 3 7 4 8 5 9 6 10 25 12 13 14 15 19 16 20 17 21 18 22 19 23 24 26 27 28 29 30 39 31 32 33 34 34 41 35 36 35 37 40 38 45 47 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.411 1.4219 1.3496 1.3844 1.0939 1.4027 1.0944 1.387 1.0938 1.4121 1.0943 1.4755 1.3939 1.3946 1.0935 1.4361 1.4354 1.384 1.0962 1.4066 1.0969 1.4017 1.094 1.3897 1.0973 1.094 1.4444 1.3823 1.4224 1.4307 1.4385 1.0931 1.3803 1.0914 1.413 1.4635 1.4163 1.4125 1.4056 1.0945 1.3827 1.0921 1.4144 1.0938 1.385 1.092 1.3822 1.094 1.0939 1.4052 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 11 11 13 12 12 15 13 13 16 15 15 17 16 16 18 17 17 19 13 13 18 6 6 26 25 25 28 25 25 30 26 26 31 26 26 33 27 27 34 28 28 35 29 29 35 29 29 30 31 31 33 34 34 45 30 30 42 41 41 44 40 40 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 33 33 33 34 34 34 35 35 35 40 40 40 41 41 41 42 42 42 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">6 11 11 3 7 7 4 8 8 5 9 9 6 10 10 5 25 25 12 13 14 14 15 19 19 16 20 20 17 21 21 18 22 22 19 23 23 18 24 24 26 27 27 28 29 29 30 39 39 31 32 32 33 34 34 34 41 41 35 36 36 35 37 37 30 40 40 33 38 38 45 47 47 42 43 43 44 45 45 42 46 46</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">119.4654 113.5653 126.9692 121.6548 117.25 121.0936 119.6385 119.834 120.5272 119.0637 120.688 120.2309 122.9873 119.0255 117.9255 117.1811 120.9739 121.5464 124.181 117.8902 115.818 123.2131 121.1986 122.9075 115.6829 121.7561 118.5972 119.6411 121.642 118.7962 119.5611 117.6476 121.1336 121.2176 121.8702 119.4549 118.6749 121.3967 118.7639 119.8382 123.9817 116.105 118.9933 122.2847 120.0964 117.5536 122.1043 119.6448 116.6266 122.0861 119.0519 118.8481 118.824 119.6932 121.4629 119.9033 120.1127 119.9838 120.0719 119.7254 120.1981 122.161 119.6417 118.1908 118.7055 123.4377 117.8525 119.1699 120.6073 120.2065 121.4164 120.3212 118.2624 121.0002 118.4277 120.5669 120.2873 119.3706 120.3397 120.366 119.5751 120.0585</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="123">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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">6 6 11 11 2 2 11 11 2 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 1 1 5 5 1 1 11 11 14 14 12 12 19 19 12 12 15 15 13 13 20 20 15 15 21 21 16 16 22 22 17 17 23 23 6 6 27 27 6 6 26 26 25 25 29 29 25 25 28 28 25 25 39 39 26 26 32 32 26 26 34 34 26 26 33 33 27 27 41 41 27 27 34 34 28 28 36 36 29 29 37 37 29 29 30 30 34 34 47 47 30 30 43 43 41 41 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 40 40 40 40 41 41 41 41 42 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">2 2 2 2 6 6 6 6 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 12 12 13 13 13 13 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 34 34 34 34 34 34 34 34 41 41 41 41 35 35 35 35 35 35 35 35 40 40 40 40 45 45 45 45 42 42 42 42 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">3 7 3 7 5 25 5 25 12 12 4 8 4 8 5 9 5 9 6 10 6 10 1 25 1 25 26 27 26 27 13 14 15 19 15 19 16 20 16 20 18 24 18 24 17 21 17 21 18 22 18 22 19 23 19 23 13 24 13 24 28 29 28 29 30 39 30 39 31 32 31 32 33 34 33 34 34 41 34 41 35 36 35 36 35 37 35 37 30 40 30 40 29 40 29 40 42 43 42 43 33 38 33 38 31 38 31 38 45 47 45 47 42 46 42 46 44 45 44 45 40 46 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">0.9421 -179.5129 -178.9553 0.5897 -0.8934 172.9251 178.989 -7.1926 162.9366 -16.9516 -0.1781 -179.981 -179.7058 0.4914 -0.5997 -179.085 179.2017 0.7164 0.6287 -176.4519 179.1211 2.0405 0.1247 -173.6561 177.2355 3.4547 133.7347 -35.1445 -52.7189 138.4019 149.8203 -49.3552 170.2783 -15.2296 10.9743 -174.5336 174.2335 -4.9051 -0.6365 -179.7751 -174.0927 5.5152 0.6803 -179.7118 0.1171 -179.5827 179.2469 -0.4529 0.3846 179.9877 -179.9178 -0.3147 -0.3385 179.6718 -179.9413 0.0691 -0.2094 -179.8131 179.7803 0.1766 0.6625 -176.3243 169.2414 -7.7455 177.6088 -17.4134 8.1448 173.1226 179.3597 -2.013 -3.5806 175.0466 -178.8396 2.7607 4.0335 -174.3662 -3.4504 176.7292 -168.855 11.3246 0.6746 179.8969 -177.9553 1.2669 -1.7544 179.1891 176.6159 -2.4407 1.9166 -178.8513 -176.4397 2.7924 -1.696 179.0287 178.1246 -1.1507 -179.0469 1.7814 1.1328 -178.0388 1.7753 -179.6934 -177.4433 1.088 -1.2126 -179.7499 177.8571 -0.6802 -178.7667 1.3097 0.4716 -179.452 0.2601 -179.9888 -179.8147 -0.0637 -179.8287 -0.3873 -0.6748 178.7667 -0.3093 179.9409 179.1319</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                  <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="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">458</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">430</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">430</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">776</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">458</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">95</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2413.1922003119</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.410985 0.000000 2.440848 1.384409 0.000000 2.818646 2.409349 1.402737 0.000000 2.418723 2.761201 2.404544 1.387030 0.000000 1.421866 2.446692 2.837629 2.459834 1.412133 0.000000 2.145017 1.093948 2.162770 3.410860 3.854827 3.421258 0.000000 3.427806 2.149849 1.094418 2.173707 3.402048 3.931979 2.493871 0.000000 3.912317 3.405162 2.174888 1.093788 2.155903 3.443858 4.324059 2.516900 0.000000 3.406468 3.854554 3.393800 2.143434 1.094320 2.153853 4.948090 4.303908 2.468961 0.000000 1.349558 2.309711 3.605639 4.159822 3.706092 2.480120 2.465672 4.459499 5.253151 4.614867 0.000000 2.424425 3.623002 4.832549 5.151957 4.395279 3.006776 3.829443 5.754724 6.231235 5.104360 1.393872 0.000000 3.606879 4.689389 5.976067 6.386620 5.644609 4.245504 4.690887 6.836857 7.471287 6.324417 2.388777 1.394563 0.000000 2.773399 3.992687 5.060024 5.214730 4.359729 3.043141 4.325871 6.014653 6.248111 4.960574 2.113365 1.093521 2.193451 0.000000 4.864049 6.021187 7.276056 7.579193 6.707195 5.296936 6.052745 8.169483 8.648450 7.261688 3.714373 2.466146 1.436062 2.762774 0.000000 6.051326 7.149412 8.436892 8.790932 7.934212 6.524753 7.084978 9.294199 9.863124 8.477307 4.851547 3.733005 2.463716 4.141214 1.384023 0.000000 6.322896 7.277132 8.586794 9.061187 8.321184 6.942984 7.091390 9.365498 10.132301 8.932561 5.095575 4.268897 2.877858 4.950258 2.436545 1.406628 0.000000 5.431177 6.239803 7.541250 8.115825 7.514059 6.196022 5.988053 8.254406 9.176112 8.212229 4.233942 3.748342 2.463770 4.654502 2.783892 2.402791 1.401750 0.000000 4.051740 4.887322 6.196972 6.769935 6.193883 4.876944 4.699369 6.943545 7.841401 6.942452 2.844921 2.485990 1.435382 3.489375 2.430902 2.789038 2.439971 1.389747 0.000000 5.072647 6.293849 7.472121 7.651874 6.697066 5.323926 6.431724 8.406078 8.691099 7.163110 4.064761 2.694579 2.184233 2.535275 1.096188 2.148909 3.423568 3.879995 3.429387 0.000000 6.982306 8.124737 9.393719 9.684939 8.761915 7.357330 8.090607 10.274410 10.746739 9.236198 5.815523 4.603685 3.447017 4.826363 2.140404 1.096917 2.168932 3.401847 3.885917 2.454568 0.000000 7.387684 8.311283 9.619514 10.107309 9.369955 8.001374 8.086451 10.374879 11.172159 9.962903 6.165477 5.362522 3.971851 6.027868 3.428257 2.183276 1.093993 2.179753 3.432263 4.324889 2.513494 0.000000 5.997315 6.643473 7.908283 8.562109 8.070406 6.828941 6.300242 8.531577 9.592399 8.797005 4.872604 4.626332 3.447376 5.604071 3.881187 3.402320 2.163744 1.097327 2.144537 4.977309 4.316021 2.508432 0.000000 3.581566 4.188499 5.468531 6.154376 5.752997 4.557439 3.921574 6.132057 7.200325 6.580734 2.519671 2.729580 2.183632 3.816055 3.428498 3.882932 3.424618 2.154298 1.093950 4.343447 4.979831 4.326913 2.460627 0.000000 2.521582 3.802865 4.308374 3.805559 2.520240 1.475534 4.661751 5.402014 4.673647 2.713038 3.002258 2.854961 3.903798 2.753617 4.657753 5.840784 6.404813 5.891529 4.718568 4.569479 6.553298 7.427232 6.636042 4.686890 0.000000 3.745322 4.960207 5.297716 4.562427 3.204223 2.577964 5.858029 6.376475 5.258320 2.983868 4.207908 3.795450 4.813378 3.311209 5.234976 6.430876 7.216475 6.928130 5.838503 4.857371 6.954164 8.210100 7.766482 5.967873 1.444391 0.000000 2.911947 4.258911 5.031319 4.781225 3.631844 2.425471 4.908791 6.088686 5.711986 3.920358 2.861754 2.430939 3.036463 2.712742 3.755094 4.768832 5.210972 4.723999 3.695100 3.891772 5.523950 6.189771 5.456395 3.795461 1.382302 2.435680 0.000000 4.235274 5.208750 5.279548 4.381281 3.166221 3.028950 6.163925 6.281339 4.889940 2.769486 4.919957 4.685844 5.866557 4.021879 6.307024 7.580504 8.430371 8.121417 6.951119 5.813725 8.073305 9.452178 8.969839 7.010303 2.510811 1.422390 3.745022 0.000000 4.913077 6.222234 6.665911 5.956200 4.581495 3.869317 7.049176 7.753993 6.636315 4.275201 5.107808 4.371231 5.073923 3.879829 5.140481 6.170474 7.058909 7.016019 6.138260 4.658411 6.510022 7.957365 7.901866 6.472530 2.491137 1.430720 2.836809 2.439854 0.000000 4.312971 5.680401 6.462701 6.137592 4.904842 3.779533 6.279734 7.524794 7.015686 4.993442 4.063921 3.249207 3.411760 3.387986 3.600488 4.382046 4.953727 4.814011 4.120347 3.630157 4.927505 5.812237 5.607497 4.518023 2.468531 2.852723 1.438509 4.269598 2.477609 0.000000 5.593484 6.546082 6.555054 5.589062 4.443911 4.409258 7.487785 7.512860 5.952965 3.886713 6.208989 5.829020 6.930979 5.045940 7.161771 8.392746 9.363685 9.202636 8.102453 6.515940 8.741567 10.348117 10.101454 8.259061 3.779228 2.452414 4.883419 1.380324 2.820192 5.113918 0.000000 3.802784 4.542119 4.446313 3.533903 2.509276 2.675152 5.518661 5.385959 3.997503 2.247852 4.682475 4.730991 6.036895 4.118367 6.662158 7.988812 8.761764 8.314778 7.049774 6.245128 8.572568 9.820281 9.113376 6.969944 2.737165 2.172991 4.095283 1.091358 3.429917 4.909839 2.133079 0.000000 6.131184 7.383402 7.713578 6.884814 5.533607 5.025481 8.240850 8.778685 7.440687 5.055308 6.375541 5.600689 6.303819 4.949634 6.192365 7.182370 8.189929 8.280183 7.448953 5.539886 7.360533 9.044369 9.203469 7.836825 3.772559 2.448071 4.248497 2.771438 1.413048 3.779689 2.404556 3.861902 0.000000 5.153399 6.535724 7.175978 6.642343 5.297760 4.350709 7.239598 8.266977 7.421235 5.145371 5.058605 4.155360 4.469848 3.932817 4.381390 5.186684 5.989517 6.052466 5.388052 4.068498 5.499380 6.800962 6.910477 5.848181 2.880675 2.502607 2.471125 3.783360 1.463464 1.416263 4.281946 4.664577 2.509411 0.000000 6.430883 7.539158 7.685318 6.749382 5.496078 5.258719 8.448358 8.693302 7.167012 4.914824 6.858395 6.238167 7.136755 5.463169 7.126420 8.228385 9.268482 9.286413 8.335838 6.410915 8.432299 10.175092 10.218778 8.638148 4.284623 2.840268 5.095672 2.413579 2.447122 4.922560 1.405591 3.396457 1.382654 3.785548 0.000000 6.182130 6.971470 6.826515 5.819330 4.852957 5.040384 7.913984 7.694462 6.034614 4.268266 6.890841 6.620216 7.793589 5.793951 8.059718 9.327049 10.313648 10.123508 8.975596 7.384079 9.674483 11.316081 11.020333 9.083267 4.654785 3.438238 5.849478 2.145100 3.914333 6.178203 1.094507 2.449693 3.398728 5.375341 2.172847 0.000000 7.048823 8.346685 8.736552 7.929240 6.563816 5.994569 9.168883 9.811273 8.492321 6.078549 7.174438 6.276118 6.795801 5.659499 6.487673 7.322354 8.362074 8.605236 7.920748 5.806410 7.359156 9.125858 9.534139 8.408914 4.657909 3.440465 4.901478 3.863235 2.171623 4.137860 3.386655 4.953300 1.092131 2.733845 2.128660 4.289858 0.000000 7.497768 8.578993 8.679868 7.707173 6.495734 6.329360 9.487210 9.662606 8.050588 5.858497 7.917028 7.259452 8.122068 6.440090 8.008565 9.066122 10.161741 10.260989 9.351423 7.224764 9.176425 11.034910 11.212686 9.693529 5.378305 3.933983 6.162229 3.406836 3.434487 5.891370 2.176585 4.299859 2.151690 4.659835 1.093763 2.513077 2.448965 0.000000 2.694730 3.887967 4.758193 4.730331 3.803417 2.621518 4.403466 5.741212 5.694720 4.273985 2.520475 2.439922 2.832684 3.107201 3.829867 4.706581 4.857727 4.121763 3.071209 4.247554 5.601001 5.819020 4.702977 2.955989 2.144837 3.429625 1.093089 4.647039 3.919244 2.161848 5.866442 4.825108 5.331974 3.428794 6.161664 6.785348 5.963474 7.235083 0.000000 6.514882 7.906533 8.580016 8.043453 6.692693 5.761237 8.564204 9.668915 8.799721 6.478332 6.298051 5.270091 5.310346 5.056959 4.895607 5.404924 6.240556 6.562672 6.163285 4.541215 5.472448 6.882097 7.407700 6.764056 4.292855 3.818750 3.747671 4.972792 2.534463 2.424487 5.197019 5.937294 2.981056 1.414415 4.363257 6.267974 2.642715 5.001688 4.579859 0.000000 5.160473 6.461112 7.365380 7.197840 6.062825 4.891647 6.897871 8.376275 8.105943 6.230506 4.654251 3.800615 3.423011 4.189560 3.411923 3.749937 4.085516 4.077646 3.774549 3.725979 4.268561 4.787675 4.780972 4.311952 3.745075 4.264892 2.470480 5.680801 3.776871 1.412498 6.497103 6.297600 4.956309 2.449580 6.197099 7.569646 5.096313 7.103291 2.657150 2.783220 0.000000 6.503526 7.826095 8.716816 8.483953 7.290403 6.160561 8.260498 9.739740 9.358804 7.346208 5.966655 4.988001 4.469654 5.247768 4.064389 4.073746 4.476582 4.824694 4.827167 4.244971 4.265497 4.939681 5.498400 5.495122 4.899063 5.130654 3.741726 6.510399 4.295182 2.432424 7.110309 7.265252 5.198483 2.832580 6.547365 8.202008 5.041628 7.313953 4.032728 2.420782 1.382193 0.000000 4.943297 6.129245 7.114597 7.124519 6.136181 4.933986 6.435165 8.058904 8.069131 6.454754 4.313132 3.638132 3.049674 4.289256 3.295815 3.494314 3.476283 3.220342 3.002584 3.908027 4.209059 4.181428 3.799653 3.466319 4.049569 4.868523 2.670164 6.267159 4.635430 2.159417 7.226470 6.737592 5.904196 3.429943 7.077892 8.268624 6.132078 8.033151 2.398269 3.876885 1.093956 2.155248 0.000000 7.257773 8.527313 9.474822 9.331747 8.196020 7.043779 8.868266 10.461494 10.222859 8.302617 6.614136 5.663994 4.922285 6.037256 4.439986 4.103246 4.261679 4.730795 5.035500 4.775137 4.212441 4.493654 5.266721 5.738924 5.862998 6.194460 4.621360 7.584372 5.388852 3.424636 8.202930 8.310553 6.270091 3.926385 7.627032 9.294053 6.052110 8.369172 4.724464 3.411620 2.152211 1.093856 2.490214 0.000000 7.085587 8.464481 9.255279 8.853148 7.557186 6.523075 9.009052 10.321326 9.663857 7.446991 6.680666 5.618145 5.316715 5.616176 4.767020 4.923507 5.592102 6.050642 5.937646 4.626510 4.911399 6.062019 6.810270 6.623209 5.114301 4.943219 4.237300 6.204750 3.799248 2.798906 6.542385 7.104325 4.364981 2.441488 5.746647 7.621856 3.972980 6.370528 4.819953 1.384961 2.406258 1.405163 3.405566 2.173432 0.000000 8.174868 9.555809 10.347565 9.925850 8.617417 7.605654 10.087832 11.414704 10.717885 8.461686 7.740185 6.638056 6.251052 6.607631 5.554445 5.526357 6.184633 6.797499 6.835658 5.377697 5.328380 6.501412 7.521600 7.573584 6.183967 5.918625 5.331567 7.115405 4.679739 3.893178 7.314375 8.061361 5.012025 3.427592 6.375557 8.369946 4.411855 6.859501 5.895853 2.147477 3.398939 2.170795 4.313102 2.505836 1.094297 0.000000 7.295879 8.678791 9.271169 8.631079 7.253200 6.435007 9.386735 10.365245 9.318783 6.918760 7.158304 6.119243 6.246461 5.760888 5.751812 6.272598 7.199590 7.594074 7.184742 5.250452 6.219713 7.812684 8.464176 7.796178 4.965253 4.203670 4.644215 5.134387 2.786188 3.423470 5.063750 6.179125 2.675586 2.180020 3.993976 6.073602 1.972671 4.421629 5.553045 1.091983 3.874769 3.398763 4.968509 4.296592 2.131379 2.442154 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H19O(1-)</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="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.385498"
                                 y3="-2.445422"
                                 z3="0.038336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.060671"
                                 y3="-3.681174"
                                 z3="-0.050764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.364407"
                                 y3="-3.765398"
                                 z3="-0.508769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.038897"
                                 y3="-2.59936"
                                 z3="-0.900036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.376765"
                                 y3="-1.382546"
                                 z3="-0.830787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.048206"
                                 y3="-1.255351"
                                 z3="-0.369403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.513946"
                                 y3="-4.574566"
                                 z3="0.264932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="3.859516"
                                 y3="-4.739741"
                                 z3="-0.565978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="5.06398"
                                 y3="-2.647765"
                                 z3="-1.278499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.882664"
                                 y3="-0.481522"
                                 z3="-1.191008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.131467"
                                 y3="-2.549691"
                                 z3="0.526024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.606265"
                                 y3="-1.477594"
                                 z3="1.025261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.994281"
                                 y3="-1.525887"
                                 z3="0.899224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.092656"
                                 y3="-0.844292"
                                 z3="1.753906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.835321"
                                 y3="-0.570727"
                                 z3="1.564501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.202975"
                                 y3="-0.534204"
                                 z3="1.355438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.840147"
                                 y3="-1.433475"
                                 z3="0.481411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.041254"
                                 y3="-2.382307"
                                 z3="-0.171575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.666203"
                                 y3="-2.441255"
                                 z3="0.02119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.371147"
                                 y3="0.153875"
                                 z3="2.243561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.798313"
                                 y3="0.220448"
                                 z3="1.883927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.921932"
                                 y3="-1.397288"
                                 z3="0.322498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.508341"
                                 y3="-3.10183"
                                 z3="-0.855857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.074157"
                                 y3="-3.193689"
                                 z3="-0.508009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.32711"
                                 y3="0.030181"
                                 z3="-0.437433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.838783"
                                 y3="1.271952"
                                 z3="0.094038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.004315"
                                 y3="-0.034636"
                                 z3="-0.833374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.109718"
                                 y3="1.361298"
                                 z3="0.726443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.03548"
                                 y3="2.45515"
                                 z3="0.052712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.833225"
                                 y3="1.133259"
                                 z3="-0.89549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.600268"
                                 y3="2.552802"
                                 z3="1.221392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.707743"
                                 y3="0.456039"
                                 z3="0.844482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.572083"
                                 y3="3.660877"
                                 z3="0.557674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.327997"
                                 y3="2.387622"
                                 z3="-0.474636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.832746"
                                 y3="3.726118"
                                 z3="1.121769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.583017"
                                 y3="2.57701"
                                 z3="1.702603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.975513"
                                 y3="4.574923"
                                 z3="0.520596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.214976"
                                 y3="4.675955"
                                 z3="1.506511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.365116"
                                 y3="-0.929929"
                                 z3="-1.340141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-1.181764"
                                 y3="3.510917"
                                 z3="-0.573933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-2.159006"
                                 y3="1.030021"
                                 z3="-1.371724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-2.973332"
                                 y3="2.143558"
                                 z3="-1.457563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.533633"
                                 y3="0.043327"
                                 z3="-1.659521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.999181"
                                 y3="2.049766"
                                 z3="-1.825473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-2.474643"
                                 y3="3.394593"
                                 z3="-1.056686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.109281"
                                 y3="4.283757"
                                 z3="-1.12079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.830547"
                                 y3="4.498957"
                                 z3="-0.269218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a40" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a40 a45" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                        </bondArray>
                        <formula concise="C27H19O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.28829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H19O/c1-2-10-20(11-3-1)19-28-27-17-9-8-16-25(27)26-18-21-12-4-5-13-22(21)23-14-6-7-15-24(23)26/h1-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,42,45,35,31,4,3,15,19,41,40,33,28,5,2,27,12,13,30,34,29,26,6,25,1,11/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3HHHHOC3C3HC3C3C3C3C3HHHHHC3C3C3C3C3C3C3HC3C3C3HHHHC3C3C3HHC3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s11;s12;s12;s13;s15;s16;s17;s13s18;s15;s16;s17;s18;s19;s6;s25;s25;s26;s26;s27;s28;s28;s29;s29s30;s31s33;s31;s33;s35;s27;s34;s30;s41;s41;s42;s40s42;s45;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2246217 0.1841510 0.1133243</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1114.39886504</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740)</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="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 6.37D-14 1.00D-09 XBig12= 7.37D+02 1.01D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 6.37D-14 1.00D-09 XBig12= 4.64D+01 8.37D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 6.37D-14 1.00D-09 XBig12= 9.34D-01 9.44D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 6.37D-14 1.00D-09 XBig12= 1.24D-02 6.14D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 4 Test12= 6.37D-14 1.00D-09 XBig12= 8.59D-05 4.05D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 5 Test12= 6.37D-14 1.00D-09 XBig12= 5.13D-07 3.79D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 6 Test12= 6.37D-14 1.00D-09 XBig12= 2.91D-09 2.22D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 7 Test12= 6.37D-14 1.00D-09 XBig12= 1.37D-11 1.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 8 Test12= 6.37D-14 1.00D-09 XBig12= 7.04D-14 1.38D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.23D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1041 with 144 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 498.54 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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT55415S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-03-17T12:40:37.000</scalar>
               </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">-239.6083 -0.0009 0.0002 0.0004 4.4684 12.0888 21.4191 37.4910 49.3204</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">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|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="135">-239.6059 36.9648 48.8170 55.1538 67.8987 81.7251 94.8663 111.9179 137.4637 157.5643 186.9371 203.1540 228.7521 257.9480 268.9948 273.4283 320.7399 334.7977 357.8678 413.7143 434.4604 438.6846 458.1679 471.0782 503.3255 506.4264 535.2970 541.9670 550.7185 554.9188 590.8380 597.1670 612.3614 620.7844 630.9403 634.7075 658.5491 669.6768 687.6190 713.3766 731.7545 738.7547 763.7419 764.6711 779.5172 784.4096 789.8905 798.6066 823.4204 839.3790 841.4615 845.6996 868.8883 879.4001 894.3150 897.5890 928.8635 948.5889 977.0713 986.3159 986.6391 990.0352 992.8565 993.8507 1001.2851 1012.4907 1022.5668 1027.1710 1029.0079 1044.9851 1067.8418 1078.8889 1082.1404 1091.3339 1124.0562 1129.1229 1138.9675 1157.4856 1163.7200 1166.9486 1178.0286 1180.7943 1187.6158 1196.3511 1243.8139 1258.8201 1262.1607 1270.9003 1284.1306 1312.7295 1319.6244 1339.6331 1351.9671 1369.7153 1387.0017 1389.7872 1402.9710 1424.6982 1452.6141 1478.5339 1485.3832 1494.7404 1503.0920 1507.5733 1536.3816 1546.8139 1567.5952 1595.1085 1598.8345 1633.9098 1653.9931 1658.0465 1674.9281 1687.4685 1697.1757 1704.0979 3149.9759 3154.1843 3170.4553 3182.0206 3183.0057 3183.4529 3185.4611 3186.5224 3191.1394 3193.5389 3197.8177 3200.4834 3200.8088 3202.0237 3209.7257 3211.2852 3214.6970 3224.6466 3228.5754</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">10.5837 5.4088 5.3263 4.4579 4.7409 4.2686 4.3989 4.5882 3.9099 4.8788 4.3091 5.2327 5.6512 4.9822 5.0517 4.9367 5.6783 5.2792 4.5918 6.1057 3.1414 4.0652 3.4091 5.0442 3.0467 2.9533 4.0946 4.1718 4.8785 3.6916 6.7445 3.3314 4.3560 3.0055 6.3659 6.4089 3.9927 4.2287 1.7731 1.3901 4.4384 2.4564 3.1466 1.5212 1.4414 2.0101 2.8223 2.3706 1.3051 1.8911 1.8792 3.5426 4.1703 3.7737 1.7084 1.4448 2.6241 3.0446 2.3447 1.3439 1.4734 1.7419 1.2704 1.3919 1.5540 1.3146 4.5115 1.3956 1.4217 2.1856 2.2490 1.8464 2.2985 1.8126 2.5237 2.3433 1.6288 1.0811 1.3434 1.1448 1.1239 1.1729 1.1263 1.8805 1.4986 1.5875 1.8582 1.7960 1.8591 2.3107 2.3954 1.5848 2.1655 4.1758 3.9195 4.9948 4.6935 3.8468 2.2686 2.9586 2.4694 2.7353 2.9278 2.8425 2.9672 3.2072 3.8648 4.2453 4.8247 6.5605 6.2190 7.5971 6.0472 6.3133 6.3270 6.4443 1.0844 1.0882 1.0943 1.0898 1.0865 1.0929 1.0868 1.0866 1.0900 1.0937 1.0908 1.0948 1.0928 1.0947 1.0966 1.1000 1.0986 1.0920 1.0937</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.3580 0.0044 0.0075 0.0080 0.0129 0.0168 0.0233 0.0339 0.0435 0.0714 0.0887 0.1272 0.1742 0.1953 0.2154 0.2175 0.3442 0.3486 0.3465 0.6157 0.3494 0.4609 0.4216 0.6595 0.4548 0.4463 0.6913 0.7220 0.8718 0.6698 1.3872 0.7000 0.9624 0.6824 1.4931 1.5212 1.0202 1.1173 0.4939 0.4168 1.4003 0.7899 1.0814 0.5241 0.5161 0.7287 1.0375 0.8908 0.5214 0.7850 0.7840 1.4928 1.8550 1.7195 0.8050 0.6858 1.3339 1.6141 1.3188 0.7703 0.8451 1.0059 0.7378 0.8100 0.9180 0.7940 2.7794 0.8676 0.8870 1.4062 1.5110 1.2663 1.5858 1.2719 1.8787 1.7602 1.2450 0.8534 1.0719 0.9185 0.9189 0.9635 0.9360 1.5858 1.3660 1.4822 1.7441 1.7092 1.8063 2.3461 2.4577 1.6757 2.3320 4.6158 4.4426 5.6842 5.4431 4.6004 2.8204 3.8106 3.2100 3.6006 3.8972 3.8064 4.1267 4.5212 5.5955 6.3642 7.2666 10.3192 10.0239 12.3053 9.9953 10.5919 10.7374 11.0259 6.3393 6.3785 6.4811 6.5012 6.4858 6.5258 6.4974 6.5008 6.5401 6.5719 6.5722 6.6073 6.5964 6.6131 6.6564 6.6833 6.6891 6.6901 6.7170</array>
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                        id="a4"
                        x3="-2.57303073"
                        y3="3.54664989"
                        z3="-0.4533861"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.43354328"
                        y3="2.17363966"
                        z3="-0.59209022"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.24232849"
                        y3="1.48572024"
                        z3="-0.27288012"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.56309774"
                        y3="4.22231488"
                        z3="0.70512315"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.56368312"
                        y3="5.38497659"
                        z3="0.11825497"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.51231544"
                        y3="4.03528676"
                        z3="-0.72788503"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.26299993"
                        y3="1.59525"
                        z3="-1.01042441"/>
                  <atom elementType="O"
                        id="a11"
                        x3="1.0591123"
                        y3="1.80966235"
                        z3="0.5928132"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.34070586"
                        y3="0.47719774"
                        z3="0.88966661"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.63259813"
                        y3="0.01305772"
                        z3="0.64391521"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.64938936"
                        y3="-0.01315583"
                        z3="1.58062443"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.06102089"
                        y3="-1.27609935"
                        z3="1.10953392"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.2980722"
                        y3="-1.79783665"
                        z3="0.77335834"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.20097595"
                        y3="-1.09010801"
                        z3="-0.04057431"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.80936285"
                        y3="0.17547413"
                        z3="-0.49866062"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.57359729"
                        y3="0.72289147"
                        z3="-0.17521765"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.37786926"
                        y3="-1.86135715"
                        z3="1.73595689"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.57300355"
                        y3="-2.79055235"
                        z3="1.15039436"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.17686518"
                        y3="-1.5104034"
                        z3="-0.30098379"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.49302542"
                        y3="0.75575182"
                        z3="-1.13112388"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.30080762"
                        y3="1.71243521"
                        z3="-0.55352394"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.08044989"
                        y3="0.0476628"
                        z3="-0.56095537"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.01384295"
                        y3="-0.97040917"
                        z3="-0.13837742"/>
                  <atom elementType="C"
                        id="a27"
                        x3="0.14759662"
                        y3="-0.33710571"
                        z3="-1.06554771"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.19472018"
                        y3="-0.66235867"
                        z3="0.59225807"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.73551127"
                        y3="-2.35008643"
                        z3="-0.39524938"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.46260799"
                        y3="-1.71274963"
                        z3="-1.34425894"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.0905201"
                        y3="-1.63717604"
                        z3="0.98285696"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.3891355"
                        y3="0.37427842"
                        z3="0.87269985"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.67885684"
                        y3="-3.32188819"
                        z3="0.00774664"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.4739321"
                        y3="-2.72857139"
                        z3="-1.03313102"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-3.84349794"
                        y3="-2.98571025"
                        z3="0.67282302"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.98649152"
                        y3="-1.35683661"
                        z3="1.54552077"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.48612859"
                        y3="-4.37785692"
                        z3="-0.1935898"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.54985438"
                        y3="-3.76472159"
                        z3="0.97368578"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.81635943"
                        y3="0.41480545"
                        z3="-1.49243034"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-0.12806145"
                        y3="-4.06418475"
                        z3="-1.34470838"/>
                  <atom elementType="C"
                        id="a41"
                        x3="1.70528965"
                        y3="-2.05179374"
                        z3="-1.92386459"/>
                  <atom elementType="C"
                        id="a42"
                        x3="2.01914867"
                        y3="-3.36549641"
                        z3="-2.21735365"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.42263671"
                        y3="-1.25042417"
                        z3="-2.12376239"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.98612463"
                        y3="-3.61521712"
                        z3="-2.66358078"/>
                  <atom elementType="C"
                        id="a45"
                        x3="1.08916616"
                        y3="-4.3778341"
                        z3="-1.92617147"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.32558556"
                        y3="-5.42155998"
                        z3="-2.15470835"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.8237372"
                        y3="-4.87814471"
                        z3="-1.1303913"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.28829999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H19O/c1-2-10-20(11-3-1)19-28-27-17-9-8-16-25(27)26-18-21-12-4-5-13-22(21)23-14-6-7-15-24(23)26/h1-19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,42,45,35,31,4,3,15,19,41,40,33,28,5,2,27,12,13,30,34,29,26,6,25,1,11/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3HHHHOC3C3HC3C3C3C3C3HHHHHC3C3C3C3C3C3C3HC3C3C3HHHHC3C3C3HHC3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s11;s12;s12;s13;s15;s16;s17;s13s18;s15;s16;s17;s18;s19;s6;s25;s25;s26;s26;s27;s28;s28;s29;s29s30;s31s33;s31;s33;s35;s27;s34;s30;s41;s41;s42;s40s42;s45;s40;/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 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2022</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H19O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVPP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#UwB97XD/Def2SVPP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,solvent=TetraHydroFuran)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">output=wfn</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#Integral=(ecpacc=13,acc2e=13,SuperFineGrid)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(Conver=10)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">POP=None</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="-1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.154408"
                        y3="2.261702"
                        z3="0.2129">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.299295"
                        y3="3.659868"
                        z3="0.335456">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.484223"
                        y3="4.298618"
                        z3="0.012138">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.573031"
                        y3="3.54665"
                        z3="-0.453386">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.433543"
                        y3="2.17364"
                        z3="-0.59209">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.242328"
                        y3="1.48572"
                        z3="-0.27288">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a7"
                        x3="0.563098"
                        y3="4.222315"
                        z3="0.705123">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.563683"
                        y3="5.384977"
                        z3="0.118255">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a9"
                        x3="-3.512315"
                        y3="4.035287"
                        z3="-0.727885">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a10"
                        x3="-3.2630"
                        y3="1.59525"
                        z3="-1.010424">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a11"
                        x3="1.059112"
                        y3="1.809662"
                        z3="0.592813">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a12"
                        x3="1.340706"
                        y3="0.477198"
                        z3="0.889667">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a13"
                        x3="2.632598"
                        y3="0.013058"
                        z3="0.643915">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a14"
                        x3="0.649389"
                        y3="-0.013156"
                        z3="1.580624">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a15"
                        x3="3.061021"
                        y3="-1.276099"
                        z3="1.109534">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a16"
                        x3="4.298072"
                        y3="-1.797837"
                        z3="0.773358">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a17"
                        x3="5.200976"
                        y3="-1.090108"
                        z3="-0.040574">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a18"
                        x3="4.809363"
                        y3="0.175474"
                        z3="-0.498661">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a19"
                        x3="3.573597"
                        y3="0.722891"
                        z3="-0.175218">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a20"
                        x3="2.377869"
                        y3="-1.861357"
                        z3="1.735957">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a21"
                        x3="4.573004"
                        y3="-2.790552"
                        z3="1.150394">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a22"
                        x3="6.176865"
                        y3="-1.510403"
                        z3="-0.300984">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a23"
                        x3="5.493025"
                        y3="0.755752"
                        z3="-1.131124">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a24"
                        x3="3.300808"
                        y3="1.712435"
                        z3="-0.553524">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.08045"
                        y3="0.047663"
                        z3="-0.560955">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.013843"
                        y3="-0.970409"
                        z3="-0.138377">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="0.147597"
                        y3="-0.337106"
                        z3="-1.065548">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.19472"
                        y3="-0.662359"
                        z3="0.592258">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.735511"
                        y3="-2.350086"
                        z3="-0.395249">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a30"
                        x3="0.462608"
                        y3="-1.71275"
                        z3="-1.344259">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.09052"
                        y3="-1.637176"
                        z3="0.982857">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.389135"
                        y3="0.374278"
                        z3="0.8727">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.678857"
                        y3="-3.321888"
                        z3="0.007747">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.473932"
                        y3="-2.728571"
                        z3="-1.033131">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a35"
                        x3="-3.843498"
                        y3="-2.98571"
                        z3="0.672823">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.986492"
                        y3="-1.356837"
                        z3="1.545521">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.486129"
                        y3="-4.377857"
                        z3="-0.19359">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.549854"
                        y3="-3.764722"
                        z3="0.973686">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="0.816359"
                        y3="0.414805"
                        z3="-1.49243">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a40"
                        x3="-0.128061"
                        y3="-4.064185"
                        z3="-1.344708">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a41"
                        x3="1.70529"
                        y3="-2.051794"
                        z3="-1.923865">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a42"
                        x3="2.019149"
                        y3="-3.365496"
                        z3="-2.217354">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="2.422637"
                        y3="-1.250424"
                        z3="-2.123762">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="2.986125"
                        y3="-3.615217"
                        z3="-2.663581">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a45"
                        x3="1.089166"
                        y3="-4.377834"
                        z3="-1.926171">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="1.325586"
                        y3="-5.42156"
                        z3="-2.154708">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.823737"
                        y3="-4.878145"
                        z3="-1.130391">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
               </bondArray>
               <formula concise="C27H19O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.28829999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H19O/c1-2-10-20(11-3-1)19-28-27-17-9-8-16-25(27)26-18-21-12-4-5-13-22(21)23-14-6-7-15-24(23)26/h1-19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,42,45,35,31,4,3,15,19,41,40,33,28,5,2,27,12,13,30,34,29,26,6,25,1,11/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3HHHHOC3C3HC3C3C3C3C3HHHHHC3C3C3C3C3C3C3HC3C3C3HHHHC3C3C3HHC3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s11;s12;s12;s13;s15;s16;s17;s13s18;s15;s16;s17;s18;s19;s6;s25;s25;s26;s26;s27;s28;s28;s29;s29s30;s31s33;s31;s33;s35;s27;s34;s30;s41;s41;s42;s40s42;s45;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=211Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=TScyc_a.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) geom=check guess=</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=202,11=2,14=-4,25=1,27=13,30=1,53=13,70=2201,72=20,74=-58,75=-7,116=2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=10,38=6,53=20,87=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,6=100,9=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">TScyc_a wfn</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "TScyc_a.chk"</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </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">def2SVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">458</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">430</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">430</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">776</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">458</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">95</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2413.1922003119</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.410985 0.000000 2.440848 1.384409 0.000000 2.818646 2.409349 1.402737 0.000000 2.418723 2.761201 2.404544 1.387030 0.000000 1.421866 2.446692 2.837629 2.459834 1.412133 0.000000 2.145017 1.093948 2.162770 3.410860 3.854827 3.421258 0.000000 3.427806 2.149849 1.094418 2.173707 3.402048 3.931979 2.493871 0.000000 3.912317 3.405162 2.174888 1.093788 2.155903 3.443858 4.324059 2.516900 0.000000 3.406468 3.854554 3.393800 2.143434 1.094320 2.153853 4.948090 4.303908 2.468961 0.000000 1.349558 2.309711 3.605639 4.159822 3.706092 2.480120 2.465672 4.459499 5.253151 4.614867 0.000000 2.424425 3.623002 4.832549 5.151957 4.395279 3.006776 3.829443 5.754724 6.231235 5.104360 1.393872 0.000000 3.606879 4.689389 5.976067 6.386620 5.644609 4.245504 4.690887 6.836857 7.471287 6.324417 2.388777 1.394563 0.000000 2.773399 3.992687 5.060024 5.214730 4.359729 3.043141 4.325871 6.014653 6.248111 4.960574 2.113365 1.093521 2.193451 0.000000 4.864049 6.021187 7.276056 7.579193 6.707195 5.296936 6.052745 8.169483 8.648450 7.261688 3.714373 2.466146 1.436062 2.762774 0.000000 6.051326 7.149412 8.436892 8.790932 7.934212 6.524753 7.084978 9.294199 9.863124 8.477307 4.851547 3.733005 2.463716 4.141214 1.384023 0.000000 6.322896 7.277132 8.586794 9.061187 8.321184 6.942984 7.091390 9.365498 10.132301 8.932561 5.095575 4.268897 2.877858 4.950258 2.436545 1.406628 0.000000 5.431177 6.239803 7.541250 8.115825 7.514059 6.196022 5.988053 8.254406 9.176112 8.212229 4.233942 3.748342 2.463770 4.654502 2.783892 2.402791 1.401750 0.000000 4.051740 4.887322 6.196972 6.769935 6.193883 4.876944 4.699369 6.943545 7.841401 6.942452 2.844921 2.485990 1.435382 3.489375 2.430902 2.789038 2.439971 1.389747 0.000000 5.072647 6.293849 7.472121 7.651874 6.697066 5.323926 6.431724 8.406078 8.691099 7.163110 4.064761 2.694579 2.184233 2.535275 1.096188 2.148909 3.423568 3.879995 3.429387 0.000000 6.982306 8.124737 9.393719 9.684939 8.761915 7.357330 8.090607 10.274410 10.746739 9.236198 5.815523 4.603685 3.447017 4.826363 2.140404 1.096917 2.168932 3.401847 3.885917 2.454568 0.000000 7.387684 8.311283 9.619514 10.107309 9.369955 8.001374 8.086451 10.374879 11.172159 9.962903 6.165477 5.362522 3.971851 6.027868 3.428257 2.183276 1.093993 2.179753 3.432263 4.324889 2.513494 0.000000 5.997315 6.643473 7.908283 8.562109 8.070406 6.828941 6.300242 8.531577 9.592399 8.797005 4.872604 4.626332 3.447376 5.604071 3.881187 3.402320 2.163744 1.097327 2.144537 4.977309 4.316021 2.508432 0.000000 3.581566 4.188499 5.468531 6.154376 5.752997 4.557439 3.921574 6.132057 7.200325 6.580734 2.519671 2.729580 2.183632 3.816055 3.428498 3.882932 3.424618 2.154298 1.093950 4.343447 4.979831 4.326913 2.460627 0.000000 2.521582 3.802865 4.308374 3.805559 2.520240 1.475534 4.661751 5.402014 4.673647 2.713038 3.002258 2.854961 3.903798 2.753617 4.657753 5.840784 6.404813 5.891529 4.718568 4.569479 6.553298 7.427232 6.636042 4.686890 0.000000 3.745322 4.960207 5.297716 4.562427 3.204223 2.577964 5.858029 6.376475 5.258320 2.983868 4.207908 3.795450 4.813378 3.311209 5.234976 6.430876 7.216475 6.928130 5.838503 4.857371 6.954164 8.210100 7.766482 5.967873 1.444391 0.000000 2.911947 4.258911 5.031319 4.781225 3.631844 2.425471 4.908791 6.088686 5.711986 3.920358 2.861754 2.430939 3.036463 2.712742 3.755094 4.768832 5.210972 4.723999 3.695100 3.891772 5.523950 6.189771 5.456395 3.795461 1.382302 2.435680 0.000000 4.235274 5.208750 5.279548 4.381281 3.166221 3.028950 6.163925 6.281339 4.889940 2.769486 4.919957 4.685844 5.866557 4.021879 6.307024 7.580504 8.430371 8.121417 6.951119 5.813725 8.073305 9.452178 8.969839 7.010303 2.510811 1.422390 3.745022 0.000000 4.913077 6.222234 6.665911 5.956200 4.581495 3.869317 7.049176 7.753993 6.636315 4.275201 5.107808 4.371231 5.073923 3.879829 5.140481 6.170474 7.058909 7.016019 6.138260 4.658411 6.510022 7.957365 7.901866 6.472530 2.491137 1.430720 2.836809 2.439854 0.000000 4.312971 5.680401 6.462701 6.137592 4.904842 3.779533 6.279734 7.524794 7.015686 4.993442 4.063921 3.249207 3.411760 3.387986 3.600488 4.382046 4.953727 4.814011 4.120347 3.630157 4.927505 5.812237 5.607497 4.518023 2.468531 2.852723 1.438509 4.269598 2.477609 0.000000 5.593484 6.546082 6.555054 5.589062 4.443911 4.409258 7.487785 7.512860 5.952965 3.886713 6.208989 5.829020 6.930979 5.045940 7.161771 8.392746 9.363685 9.202636 8.102453 6.515940 8.741567 10.348117 10.101454 8.259061 3.779228 2.452414 4.883419 1.380324 2.820192 5.113918 0.000000 3.802784 4.542119 4.446313 3.533903 2.509276 2.675152 5.518661 5.385959 3.997503 2.247852 4.682475 4.730991 6.036895 4.118367 6.662158 7.988812 8.761764 8.314778 7.049774 6.245128 8.572568 9.820281 9.113376 6.969944 2.737165 2.172991 4.095283 1.091358 3.429917 4.909839 2.133079 0.000000 6.131184 7.383402 7.713578 6.884814 5.533607 5.025481 8.240850 8.778685 7.440687 5.055308 6.375541 5.600689 6.303819 4.949634 6.192365 7.182370 8.189929 8.280183 7.448953 5.539886 7.360533 9.044369 9.203469 7.836825 3.772559 2.448071 4.248497 2.771438 1.413048 3.779689 2.404556 3.861902 0.000000 5.153399 6.535724 7.175978 6.642343 5.297760 4.350709 7.239598 8.266977 7.421235 5.145371 5.058605 4.155360 4.469848 3.932817 4.381390 5.186684 5.989517 6.052466 5.388052 4.068498 5.499380 6.800962 6.910477 5.848181 2.880675 2.502607 2.471125 3.783360 1.463464 1.416263 4.281946 4.664577 2.509411 0.000000 6.430883 7.539158 7.685318 6.749382 5.496078 5.258719 8.448358 8.693302 7.167012 4.914824 6.858395 6.238167 7.136755 5.463169 7.126420 8.228385 9.268482 9.286413 8.335838 6.410915 8.432299 10.175092 10.218778 8.638148 4.284623 2.840268 5.095672 2.413579 2.447122 4.922560 1.405591 3.396457 1.382654 3.785548 0.000000 6.182130 6.971470 6.826515 5.819330 4.852957 5.040384 7.913984 7.694462 6.034614 4.268266 6.890841 6.620216 7.793589 5.793951 8.059718 9.327049 10.313648 10.123508 8.975596 7.384079 9.674483 11.316081 11.020333 9.083267 4.654785 3.438238 5.849478 2.145100 3.914333 6.178203 1.094507 2.449693 3.398728 5.375341 2.172847 0.000000 7.048823 8.346685 8.736552 7.929240 6.563816 5.994569 9.168883 9.811273 8.492321 6.078549 7.174438 6.276118 6.795801 5.659499 6.487673 7.322354 8.362074 8.605236 7.920748 5.806410 7.359156 9.125858 9.534139 8.408914 4.657909 3.440465 4.901478 3.863235 2.171623 4.137860 3.386655 4.953300 1.092131 2.733845 2.128660 4.289858 0.000000 7.497768 8.578993 8.679868 7.707173 6.495734 6.329360 9.487210 9.662606 8.050588 5.858497 7.917028 7.259452 8.122068 6.440090 8.008565 9.066122 10.161741 10.260989 9.351423 7.224764 9.176425 11.034910 11.212686 9.693529 5.378305 3.933983 6.162229 3.406836 3.434487 5.891370 2.176585 4.299859 2.151690 4.659835 1.093763 2.513077 2.448965 0.000000 2.694730 3.887967 4.758193 4.730331 3.803417 2.621518 4.403466 5.741212 5.694720 4.273985 2.520475 2.439922 2.832684 3.107201 3.829867 4.706581 4.857727 4.121763 3.071209 4.247554 5.601001 5.819020 4.702977 2.955989 2.144837 3.429625 1.093089 4.647039 3.919244 2.161848 5.866442 4.825108 5.331974 3.428794 6.161664 6.785348 5.963474 7.235083 0.000000 6.514882 7.906533 8.580016 8.043453 6.692693 5.761237 8.564204 9.668915 8.799721 6.478332 6.298051 5.270091 5.310346 5.056959 4.895607 5.404924 6.240556 6.562672 6.163285 4.541215 5.472448 6.882097 7.407700 6.764056 4.292855 3.818750 3.747671 4.972792 2.534463 2.424487 5.197019 5.937294 2.981056 1.414415 4.363257 6.267974 2.642715 5.001688 4.579859 0.000000 5.160473 6.461112 7.365380 7.197840 6.062825 4.891647 6.897871 8.376275 8.105943 6.230506 4.654251 3.800615 3.423011 4.189560 3.411923 3.749937 4.085516 4.077646 3.774549 3.725979 4.268561 4.787675 4.780972 4.311952 3.745075 4.264892 2.470480 5.680801 3.776871 1.412498 6.497103 6.297600 4.956309 2.449580 6.197099 7.569646 5.096313 7.103291 2.657150 2.783220 0.000000 6.503526 7.826095 8.716816 8.483953 7.290403 6.160561 8.260498 9.739740 9.358804 7.346208 5.966655 4.988001 4.469654 5.247768 4.064389 4.073746 4.476582 4.824694 4.827167 4.244971 4.265497 4.939681 5.498400 5.495122 4.899063 5.130654 3.741726 6.510399 4.295182 2.432424 7.110309 7.265252 5.198483 2.832580 6.547365 8.202008 5.041628 7.313953 4.032728 2.420782 1.382193 0.000000 4.943297 6.129245 7.114597 7.124519 6.136181 4.933986 6.435165 8.058904 8.069131 6.454754 4.313132 3.638132 3.049674 4.289256 3.295815 3.494314 3.476283 3.220342 3.002584 3.908027 4.209059 4.181428 3.799653 3.466319 4.049569 4.868523 2.670164 6.267159 4.635430 2.159417 7.226470 6.737592 5.904196 3.429943 7.077892 8.268624 6.132078 8.033151 2.398269 3.876885 1.093956 2.155248 0.000000 7.257773 8.527313 9.474822 9.331747 8.196020 7.043779 8.868266 10.461494 10.222859 8.302617 6.614136 5.663994 4.922285 6.037256 4.439986 4.103246 4.261679 4.730795 5.035500 4.775137 4.212441 4.493654 5.266721 5.738924 5.862998 6.194460 4.621360 7.584372 5.388852 3.424636 8.202930 8.310553 6.270091 3.926385 7.627032 9.294053 6.052110 8.369172 4.724464 3.411620 2.152211 1.093856 2.490214 0.000000 7.085587 8.464481 9.255279 8.853148 7.557186 6.523075 9.009052 10.321326 9.663857 7.446991 6.680666 5.618145 5.316715 5.616176 4.767020 4.923507 5.592102 6.050642 5.937646 4.626510 4.911399 6.062019 6.810270 6.623209 5.114301 4.943219 4.237300 6.204750 3.799248 2.798906 6.542385 7.104325 4.364981 2.441488 5.746647 7.621856 3.972980 6.370528 4.819953 1.384961 2.406258 1.405163 3.405566 2.173432 0.000000 8.174868 9.555809 10.347565 9.925850 8.617417 7.605654 10.087832 11.414704 10.717885 8.461686 7.740185 6.638056 6.251052 6.607631 5.554445 5.526357 6.184633 6.797499 6.835658 5.377697 5.328380 6.501412 7.521600 7.573584 6.183967 5.918625 5.331567 7.115405 4.679739 3.893178 7.314375 8.061361 5.012025 3.427592 6.375557 8.369946 4.411855 6.859501 5.895853 2.147477 3.398939 2.170795 4.313102 2.505836 1.094297 0.000000 7.295879 8.678791 9.271169 8.631079 7.253200 6.435007 9.386735 10.365245 9.318783 6.918760 7.158304 6.119243 6.246461 5.760888 5.751812 6.272598 7.199590 7.594074 7.184742 5.250452 6.219713 7.812684 8.464176 7.796178 4.965253 4.203670 4.644215 5.134387 2.786188 3.423470 5.063750 6.179125 2.675586 2.180020 3.993976 6.073602 1.972671 4.421629 5.553045 1.091983 3.874769 3.398763 4.968509 4.296592 2.131379 2.442154 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H19O(1-)</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="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.385498"
                                 y3="-2.445422"
                                 z3="0.038336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.060671"
                                 y3="-3.681174"
                                 z3="-0.050764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.364407"
                                 y3="-3.765398"
                                 z3="-0.508769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.038897"
                                 y3="-2.59936"
                                 z3="-0.900036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.376765"
                                 y3="-1.382546"
                                 z3="-0.830787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.048206"
                                 y3="-1.255351"
                                 z3="-0.369403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.513946"
                                 y3="-4.574566"
                                 z3="0.264932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="3.859516"
                                 y3="-4.739741"
                                 z3="-0.565978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="5.06398"
                                 y3="-2.647765"
                                 z3="-1.278499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.882664"
                                 y3="-0.481522"
                                 z3="-1.191008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.131467"
                                 y3="-2.549691"
                                 z3="0.526024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.606265"
                                 y3="-1.477594"
                                 z3="1.025261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.994281"
                                 y3="-1.525887"
                                 z3="0.899224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.092656"
                                 y3="-0.844292"
                                 z3="1.753906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.835321"
                                 y3="-0.570727"
                                 z3="1.564501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.202975"
                                 y3="-0.534204"
                                 z3="1.355438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.840147"
                                 y3="-1.433475"
                                 z3="0.481411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.041254"
                                 y3="-2.382307"
                                 z3="-0.171575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.666203"
                                 y3="-2.441255"
                                 z3="0.02119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.371147"
                                 y3="0.153875"
                                 z3="2.243561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.798313"
                                 y3="0.220448"
                                 z3="1.883927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.921932"
                                 y3="-1.397288"
                                 z3="0.322498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.508341"
                                 y3="-3.10183"
                                 z3="-0.855857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.074157"
                                 y3="-3.193689"
                                 z3="-0.508009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.32711"
                                 y3="0.030181"
                                 z3="-0.437433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.838783"
                                 y3="1.271952"
                                 z3="0.094038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.004315"
                                 y3="-0.034636"
                                 z3="-0.833374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.109718"
                                 y3="1.361298"
                                 z3="0.726443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.03548"
                                 y3="2.45515"
                                 z3="0.052712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.833225"
                                 y3="1.133259"
                                 z3="-0.89549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.600268"
                                 y3="2.552802"
                                 z3="1.221392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.707743"
                                 y3="0.456039"
                                 z3="0.844482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.572083"
                                 y3="3.660877"
                                 z3="0.557674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.327997"
                                 y3="2.387622"
                                 z3="-0.474636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.832746"
                                 y3="3.726118"
                                 z3="1.121769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.583017"
                                 y3="2.57701"
                                 z3="1.702603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.975513"
                                 y3="4.574923"
                                 z3="0.520596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.214976"
                                 y3="4.675955"
                                 z3="1.506511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.365116"
                                 y3="-0.929929"
                                 z3="-1.340141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-1.181764"
                                 y3="3.510917"
                                 z3="-0.573933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-2.159006"
                                 y3="1.030021"
                                 z3="-1.371724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-2.973332"
                                 y3="2.143558"
                                 z3="-1.457563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.533633"
                                 y3="0.043327"
                                 z3="-1.659521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.999181"
                                 y3="2.049766"
                                 z3="-1.825473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-2.474643"
                                 y3="3.394593"
                                 z3="-1.056686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.109281"
                                 y3="4.283757"
                                 z3="-1.12079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.830547"
                                 y3="4.498957"
                                 z3="-0.269218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a40" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a40 a45" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                        </bondArray>
                        <formula concise="C27H19O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.28829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H19O/c1-2-10-20(11-3-1)19-28-27-17-9-8-16-25(27)26-18-21-12-4-5-13-22(21)23-14-6-7-15-24(23)26/h1-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,42,45,35,31,4,3,15,19,41,40,33,28,5,2,27,12,13,30,34,29,26,6,25,1,11/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3HHHHOC3C3HC3C3C3C3C3HHHHHC3C3C3C3C3C3C3HC3C3C3HHHHC3C3C3HHC3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s11;s12;s12;s13;s15;s16;s17;s13s18;s15;s16;s17;s18;s19;s6;s25;s25;s26;s26;s27;s28;s28;s29;s29s30;s31s33;s31;s33;s35;s27;s34;s30;s41;s41;s42;s40s42;s45;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2246217 0.1841510 0.1133243</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1114.39886504</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT546.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-03-17T12:40:51.000</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-C203-8</scalar>
                           <formula concise="C 27.0 H 19.0 O 1.0" formalCharge="0">
                              <atomArray count="27.0 19.0 1.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">UVIQOSKI</scalar>
                           <scalar dataType="xsd:date">2022-03-17T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">TScyc_a wfn</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">-1</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">HF=-1114.398865</scalar>
                           <scalar dataType="xsd:string">S2=0.</scalar>
                           <scalar dataType="xsd:string">S2-1=0.</scalar>
                           <scalar dataType="xsd:string">S2A=0.</scalar>
                           <scalar dataType="xsd:string">RMSD=0.000e+00</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C27H19O1)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="C" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.1544078324</scalar>
                           <scalar dataType="xsd:string">2.2617023901</scalar>
                           <scalar dataType="xsd:string">0.2128997458</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.2992953335</scalar>
                           <scalar dataType="xsd:string">3.6598679929</scalar>
                           <scalar dataType="xsd:string">0.3354559956</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.4842228594</scalar>
                           <scalar dataType="xsd:string">4.298617622</scalar>
                           <scalar dataType="xsd:string">0.0121377915</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.5730307269</scalar>
                           <scalar dataType="xsd:string">3.5466498881</scalar>
                           <scalar dataType="xsd:string">-0.4533861005</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.4335432817</scalar>
                           <scalar dataType="xsd:string">2.173639661</scalar>
                           <scalar dataType="xsd:string">-0.5920902164</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.2423284881</scalar>
                           <scalar dataType="xsd:string">1.4857202397</scalar>
                           <scalar dataType="xsd:string">-0.2728801176</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.5630977412</scalar>
                           <scalar dataType="xsd:string">4.2223148843</scalar>
                           <scalar dataType="xsd:string">0.7051231496</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.563683124</scalar>
                           <scalar dataType="xsd:string">5.3849765858</scalar>
                           <scalar dataType="xsd:string">0.1182549655</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5123154429</scalar>
                           <scalar dataType="xsd:string">4.0352867606</scalar>
                           <scalar dataType="xsd:string">-0.7278850315</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.2629999273</scalar>
                           <scalar dataType="xsd:string">1.5952499979</scalar>
                           <scalar dataType="xsd:string">-1.0104244091</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.0591122995</scalar>
                           <scalar dataType="xsd:string">1.8096623546</scalar>
                           <scalar dataType="xsd:string">0.5928131983</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.3407058559</scalar>
                           <scalar dataType="xsd:string">0.477197737</scalar>
                           <scalar dataType="xsd:string">0.8896666086</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.6325981312</scalar>
                           <scalar dataType="xsd:string">0.0130577204</scalar>
                           <scalar dataType="xsd:string">0.6439152089</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a14"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.6493893634</scalar>
                           <scalar dataType="xsd:string">-0.013155831</scalar>
                           <scalar dataType="xsd:string">1.5806244294</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a15"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.0610208865</scalar>
                           <scalar dataType="xsd:string">-1.2760993547</scalar>
                           <scalar dataType="xsd:string">1.1095339155</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a16"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.2980721956</scalar>
                           <scalar dataType="xsd:string">-1.7978366455</scalar>
                           <scalar dataType="xsd:string">0.7733583361</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a17"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.200975948</scalar>
                           <scalar dataType="xsd:string">-1.0901080072</scalar>
                           <scalar dataType="xsd:string">-0.0405743052</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a18"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.8093628496</scalar>
                           <scalar dataType="xsd:string">0.1754741337</scalar>
                           <scalar dataType="xsd:string">-0.498660618</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a19"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.5735972852</scalar>
                           <scalar dataType="xsd:string">0.7228914685</scalar>
                           <scalar dataType="xsd:string">-0.1752176461</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a20"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.3778692564</scalar>
                           <scalar dataType="xsd:string">-1.8613571545</scalar>
                           <scalar dataType="xsd:string">1.735956894</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a21"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.5730035527</scalar>
                           <scalar dataType="xsd:string">-2.790552345</scalar>
                           <scalar dataType="xsd:string">1.1503943617</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a22"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.1768651811</scalar>
                           <scalar dataType="xsd:string">-1.5104033979</scalar>
                           <scalar dataType="xsd:string">-0.300983789</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a23"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.4930254179</scalar>
                           <scalar dataType="xsd:string">0.7557518205</scalar>
                           <scalar dataType="xsd:string">-1.1311238807</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a24"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.3008076184</scalar>
                           <scalar dataType="xsd:string">1.7124352066</scalar>
                           <scalar dataType="xsd:string">-0.5535239426</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a25"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.0804498938</scalar>
                           <scalar dataType="xsd:string">0.0476628</scalar>
                           <scalar dataType="xsd:string">-0.5609553732</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a26"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.0138429498</scalar>
                           <scalar dataType="xsd:string">-0.9704091685</scalar>
                           <scalar dataType="xsd:string">-0.1383774182</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a27"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.1475966195</scalar>
                           <scalar dataType="xsd:string">-0.3371057079</scalar>
                           <scalar dataType="xsd:string">-1.0655477122</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a28"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.1947201795</scalar>
                           <scalar dataType="xsd:string">-0.6623586683</scalar>
                           <scalar dataType="xsd:string">0.5922580664</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a29"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.7355112684</scalar>
                           <scalar dataType="xsd:string">-2.3500864306</scalar>
                           <scalar dataType="xsd:string">-0.3952493796</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a30"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.4626079855</scalar>
                           <scalar dataType="xsd:string">-1.7127496287</scalar>
                           <scalar dataType="xsd:string">-1.3442589443</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a31"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.0905201021</scalar>
                           <scalar dataType="xsd:string">-1.6371760394</scalar>
                           <scalar dataType="xsd:string">0.9828569618</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a32"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.3891354969</scalar>
                           <scalar dataType="xsd:string">0.3742784205</scalar>
                           <scalar dataType="xsd:string">0.872699854</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a33"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.6788568426</scalar>
                           <scalar dataType="xsd:string">-3.3218881869</scalar>
                           <scalar dataType="xsd:string">0.0077466433</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a34"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.4739321041</scalar>
                           <scalar dataType="xsd:string">-2.7285713944</scalar>
                           <scalar dataType="xsd:string">-1.0331310192</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a35"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.8434979362</scalar>
                           <scalar dataType="xsd:string">-2.9857102464</scalar>
                           <scalar dataType="xsd:string">0.6728230217</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a36"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.9864915169</scalar>
                           <scalar dataType="xsd:string">-1.3568366118</scalar>
                           <scalar dataType="xsd:string">1.545520775</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a37"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.4861285943</scalar>
                           <scalar dataType="xsd:string">-4.3778569237</scalar>
                           <scalar dataType="xsd:string">-0.1935897982</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a38"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.549854384</scalar>
                           <scalar dataType="xsd:string">-3.7647215886</scalar>
                           <scalar dataType="xsd:string">0.9736857844</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a39"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.8163594335</scalar>
                           <scalar dataType="xsd:string">0.4148054466</scalar>
                           <scalar dataType="xsd:string">-1.4924303437</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a40"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.1280614523</scalar>
                           <scalar dataType="xsd:string">-4.064184752</scalar>
                           <scalar dataType="xsd:string">-1.3447083821</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a41"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.7052896475</scalar>
                           <scalar dataType="xsd:string">-2.0517937375</scalar>
                           <scalar dataType="xsd:string">-1.9238645933</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a42"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.0191486744</scalar>
                           <scalar dataType="xsd:string">-3.3654964097</scalar>
                           <scalar dataType="xsd:string">-2.2173536482</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a43"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.4226367148</scalar>
                           <scalar dataType="xsd:string">-1.2504241746</scalar>
                           <scalar dataType="xsd:string">-2.12376239</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a44"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.9861246276</scalar>
                           <scalar dataType="xsd:string">-3.6152171237</scalar>
                           <scalar dataType="xsd:string">-2.6635807753</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a45"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.0891661593</scalar>
                           <scalar dataType="xsd:string">-4.3778341031</scalar>
                           <scalar dataType="xsd:string">-1.9261714722</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a46"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.3255855581</scalar>
                           <scalar dataType="xsd:string">-5.4215599765</scalar>
                           <scalar dataType="xsd:string">-2.1547083462</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a47"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.8237371959</scalar>
                           <scalar dataType="xsd:string">-4.8781447132</scalar>
                           <scalar dataType="xsd:string">-1.1303913044</scalar>
                        </list>
                     </module>
                  </list>
               </module>
            </module>
         </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 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2022</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C27H19O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">UwB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVPP</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#UwB97XD/Def2SVPP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,solvent=TetraHydroFuran)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">output=wfx</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#Integral=(ecpacc=13,acc2e=13,SuperFineGrid)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=(Conver=10)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">POP=None</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="-1"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
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                     </property>
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                     </property>
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                  <atom elementType="O"
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                        id="a16"
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                  </atom>
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                        id="a19"
                        x3="3.573597"
                        y3="0.722891"
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                  </atom>
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                        id="a20"
                        x3="2.377869"
                        y3="-1.861357"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a21"
                        x3="4.573004"
                        y3="-2.790552"
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                     </property>
                  </atom>
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                        id="a22"
                        x3="6.176865"
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                        id="a23"
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                        y3="0.755752"
                        z3="-1.131124">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="H"
                        id="a24"
                        x3="3.300808"
                        y3="1.712435"
                        z3="-0.553524">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="C"
                        id="a25"
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                        y3="0.047663"
                        z3="-0.560955">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a26"
                        x3="-2.013843"
                        y3="-0.970409"
                        z3="-0.138377">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a27"
                        x3="0.147597"
                        y3="-0.337106"
                        z3="-1.065548">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.19472"
                        y3="-0.662359"
                        z3="0.592258">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.735511"
                        y3="-2.350086"
                        z3="-0.395249">
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                  </atom>
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                        id="a31"
                        x3="-4.09052"
                        y3="-1.637176"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a32"
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                        z3="0.8727">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a33"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a34"
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                        y3="-2.728571"
                        z3="-1.033131">
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                  </atom>
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                        id="a35"
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                  </atom>
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                        id="a36"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a37"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a38"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a39"
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                        id="a40"
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                  </atom>
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                        id="a41"
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                        y3="-2.051794"
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
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                        id="a42"
                        x3="2.019149"
                        y3="-3.365496"
                        z3="-2.217354">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="2.422637"
                        y3="-1.250424"
                        z3="-2.123762">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="2.986125"
                        y3="-3.615217"
                        z3="-2.663581">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a45"
                        x3="1.089166"
                        y3="-4.377834"
                        z3="-1.926171">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="1.325586"
                        y3="-5.42156"
                        z3="-2.154708">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.823737"
                        y3="-4.878145"
                        z3="-1.130391">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a34 a40" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
               </bondArray>
               <formula concise="C27H19O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">340.28829999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C27H19O/c1-2-10-20(11-3-1)19-28-27-17-9-8-16-25(27)26-18-21-12-4-5-13-22(21)23-14-6-7-15-24(23)26/h1-19H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,42,45,35,31,4,3,15,19,41,40,33,28,5,2,27,12,13,30,34,29,26,6,25,1,11/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3HHHHOC3C3HC3C3C3C3C3HHHHHC3C3C3C3C3C3C3HC3C3C3HHHHC3C3C3HHC3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s11;s12;s12;s13;s15;s16;s17;s13s18;s15;s16;s17;s18;s19;s6;s25;s25;s26;s26;s27;s28;s28;s29;s29s30;s31s33;s31;s33;s35;s27;s34;s30;s41;s41;s42;s40s42;s45;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=211Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=64</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=TScyc_a.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#UwB97XD/Def2SVPP SCRF=(PCM,solvent=TetraHydroFuran) geom=check guess=</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=202,11=2,14=-4,25=1,27=13,30=1,53=13,70=2201,72=20,74=-58,75=-7,116=2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=10,38=6,53=20,87=13/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,6=200,9=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">TScyc_a wfx</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "TScyc_a.chk"</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </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">def2SVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">458</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">430</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">430</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">776</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">458</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">95</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">95</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2413.1922003119</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 1.410985 0.000000 2.440848 1.384409 0.000000 2.818646 2.409349 1.402737 0.000000 2.418723 2.761201 2.404544 1.387030 0.000000 1.421866 2.446692 2.837629 2.459834 1.412133 0.000000 2.145017 1.093948 2.162770 3.410860 3.854827 3.421258 0.000000 3.427806 2.149849 1.094418 2.173707 3.402048 3.931979 2.493871 0.000000 3.912317 3.405162 2.174888 1.093788 2.155903 3.443858 4.324059 2.516900 0.000000 3.406468 3.854554 3.393800 2.143434 1.094320 2.153853 4.948090 4.303908 2.468961 0.000000 1.349558 2.309711 3.605639 4.159822 3.706092 2.480120 2.465672 4.459499 5.253151 4.614867 0.000000 2.424425 3.623002 4.832549 5.151957 4.395279 3.006776 3.829443 5.754724 6.231235 5.104360 1.393872 0.000000 3.606879 4.689389 5.976067 6.386620 5.644609 4.245504 4.690887 6.836857 7.471287 6.324417 2.388777 1.394563 0.000000 2.773399 3.992687 5.060024 5.214730 4.359729 3.043141 4.325871 6.014653 6.248111 4.960574 2.113365 1.093521 2.193451 0.000000 4.864049 6.021187 7.276056 7.579193 6.707195 5.296936 6.052745 8.169483 8.648450 7.261688 3.714373 2.466146 1.436062 2.762774 0.000000 6.051326 7.149412 8.436892 8.790932 7.934212 6.524753 7.084978 9.294199 9.863124 8.477307 4.851547 3.733005 2.463716 4.141214 1.384023 0.000000 6.322896 7.277132 8.586794 9.061187 8.321184 6.942984 7.091390 9.365498 10.132301 8.932561 5.095575 4.268897 2.877858 4.950258 2.436545 1.406628 0.000000 5.431177 6.239803 7.541250 8.115825 7.514059 6.196022 5.988053 8.254406 9.176112 8.212229 4.233942 3.748342 2.463770 4.654502 2.783892 2.402791 1.401750 0.000000 4.051740 4.887322 6.196972 6.769935 6.193883 4.876944 4.699369 6.943545 7.841401 6.942452 2.844921 2.485990 1.435382 3.489375 2.430902 2.789038 2.439971 1.389747 0.000000 5.072647 6.293849 7.472121 7.651874 6.697066 5.323926 6.431724 8.406078 8.691099 7.163110 4.064761 2.694579 2.184233 2.535275 1.096188 2.148909 3.423568 3.879995 3.429387 0.000000 6.982306 8.124737 9.393719 9.684939 8.761915 7.357330 8.090607 10.274410 10.746739 9.236198 5.815523 4.603685 3.447017 4.826363 2.140404 1.096917 2.168932 3.401847 3.885917 2.454568 0.000000 7.387684 8.311283 9.619514 10.107309 9.369955 8.001374 8.086451 10.374879 11.172159 9.962903 6.165477 5.362522 3.971851 6.027868 3.428257 2.183276 1.093993 2.179753 3.432263 4.324889 2.513494 0.000000 5.997315 6.643473 7.908283 8.562109 8.070406 6.828941 6.300242 8.531577 9.592399 8.797005 4.872604 4.626332 3.447376 5.604071 3.881187 3.402320 2.163744 1.097327 2.144537 4.977309 4.316021 2.508432 0.000000 3.581566 4.188499 5.468531 6.154376 5.752997 4.557439 3.921574 6.132057 7.200325 6.580734 2.519671 2.729580 2.183632 3.816055 3.428498 3.882932 3.424618 2.154298 1.093950 4.343447 4.979831 4.326913 2.460627 0.000000 2.521582 3.802865 4.308374 3.805559 2.520240 1.475534 4.661751 5.402014 4.673647 2.713038 3.002258 2.854961 3.903798 2.753617 4.657753 5.840784 6.404813 5.891529 4.718568 4.569479 6.553298 7.427232 6.636042 4.686890 0.000000 3.745322 4.960207 5.297716 4.562427 3.204223 2.577964 5.858029 6.376475 5.258320 2.983868 4.207908 3.795450 4.813378 3.311209 5.234976 6.430876 7.216475 6.928130 5.838503 4.857371 6.954164 8.210100 7.766482 5.967873 1.444391 0.000000 2.911947 4.258911 5.031319 4.781225 3.631844 2.425471 4.908791 6.088686 5.711986 3.920358 2.861754 2.430939 3.036463 2.712742 3.755094 4.768832 5.210972 4.723999 3.695100 3.891772 5.523950 6.189771 5.456395 3.795461 1.382302 2.435680 0.000000 4.235274 5.208750 5.279548 4.381281 3.166221 3.028950 6.163925 6.281339 4.889940 2.769486 4.919957 4.685844 5.866557 4.021879 6.307024 7.580504 8.430371 8.121417 6.951119 5.813725 8.073305 9.452178 8.969839 7.010303 2.510811 1.422390 3.745022 0.000000 4.913077 6.222234 6.665911 5.956200 4.581495 3.869317 7.049176 7.753993 6.636315 4.275201 5.107808 4.371231 5.073923 3.879829 5.140481 6.170474 7.058909 7.016019 6.138260 4.658411 6.510022 7.957365 7.901866 6.472530 2.491137 1.430720 2.836809 2.439854 0.000000 4.312971 5.680401 6.462701 6.137592 4.904842 3.779533 6.279734 7.524794 7.015686 4.993442 4.063921 3.249207 3.411760 3.387986 3.600488 4.382046 4.953727 4.814011 4.120347 3.630157 4.927505 5.812237 5.607497 4.518023 2.468531 2.852723 1.438509 4.269598 2.477609 0.000000 5.593484 6.546082 6.555054 5.589062 4.443911 4.409258 7.487785 7.512860 5.952965 3.886713 6.208989 5.829020 6.930979 5.045940 7.161771 8.392746 9.363685 9.202636 8.102453 6.515940 8.741567 10.348117 10.101454 8.259061 3.779228 2.452414 4.883419 1.380324 2.820192 5.113918 0.000000 3.802784 4.542119 4.446313 3.533903 2.509276 2.675152 5.518661 5.385959 3.997503 2.247852 4.682475 4.730991 6.036895 4.118367 6.662158 7.988812 8.761764 8.314778 7.049774 6.245128 8.572568 9.820281 9.113376 6.969944 2.737165 2.172991 4.095283 1.091358 3.429917 4.909839 2.133079 0.000000 6.131184 7.383402 7.713578 6.884814 5.533607 5.025481 8.240850 8.778685 7.440687 5.055308 6.375541 5.600689 6.303819 4.949634 6.192365 7.182370 8.189929 8.280183 7.448953 5.539886 7.360533 9.044369 9.203469 7.836825 3.772559 2.448071 4.248497 2.771438 1.413048 3.779689 2.404556 3.861902 0.000000 5.153399 6.535724 7.175978 6.642343 5.297760 4.350709 7.239598 8.266977 7.421235 5.145371 5.058605 4.155360 4.469848 3.932817 4.381390 5.186684 5.989517 6.052466 5.388052 4.068498 5.499380 6.800962 6.910477 5.848181 2.880675 2.502607 2.471125 3.783360 1.463464 1.416263 4.281946 4.664577 2.509411 0.000000 6.430883 7.539158 7.685318 6.749382 5.496078 5.258719 8.448358 8.693302 7.167012 4.914824 6.858395 6.238167 7.136755 5.463169 7.126420 8.228385 9.268482 9.286413 8.335838 6.410915 8.432299 10.175092 10.218778 8.638148 4.284623 2.840268 5.095672 2.413579 2.447122 4.922560 1.405591 3.396457 1.382654 3.785548 0.000000 6.182130 6.971470 6.826515 5.819330 4.852957 5.040384 7.913984 7.694462 6.034614 4.268266 6.890841 6.620216 7.793589 5.793951 8.059718 9.327049 10.313648 10.123508 8.975596 7.384079 9.674483 11.316081 11.020333 9.083267 4.654785 3.438238 5.849478 2.145100 3.914333 6.178203 1.094507 2.449693 3.398728 5.375341 2.172847 0.000000 7.048823 8.346685 8.736552 7.929240 6.563816 5.994569 9.168883 9.811273 8.492321 6.078549 7.174438 6.276118 6.795801 5.659499 6.487673 7.322354 8.362074 8.605236 7.920748 5.806410 7.359156 9.125858 9.534139 8.408914 4.657909 3.440465 4.901478 3.863235 2.171623 4.137860 3.386655 4.953300 1.092131 2.733845 2.128660 4.289858 0.000000 7.497768 8.578993 8.679868 7.707173 6.495734 6.329360 9.487210 9.662606 8.050588 5.858497 7.917028 7.259452 8.122068 6.440090 8.008565 9.066122 10.161741 10.260989 9.351423 7.224764 9.176425 11.034910 11.212686 9.693529 5.378305 3.933983 6.162229 3.406836 3.434487 5.891370 2.176585 4.299859 2.151690 4.659835 1.093763 2.513077 2.448965 0.000000 2.694730 3.887967 4.758193 4.730331 3.803417 2.621518 4.403466 5.741212 5.694720 4.273985 2.520475 2.439922 2.832684 3.107201 3.829867 4.706581 4.857727 4.121763 3.071209 4.247554 5.601001 5.819020 4.702977 2.955989 2.144837 3.429625 1.093089 4.647039 3.919244 2.161848 5.866442 4.825108 5.331974 3.428794 6.161664 6.785348 5.963474 7.235083 0.000000 6.514882 7.906533 8.580016 8.043453 6.692693 5.761237 8.564204 9.668915 8.799721 6.478332 6.298051 5.270091 5.310346 5.056959 4.895607 5.404924 6.240556 6.562672 6.163285 4.541215 5.472448 6.882097 7.407700 6.764056 4.292855 3.818750 3.747671 4.972792 2.534463 2.424487 5.197019 5.937294 2.981056 1.414415 4.363257 6.267974 2.642715 5.001688 4.579859 0.000000 5.160473 6.461112 7.365380 7.197840 6.062825 4.891647 6.897871 8.376275 8.105943 6.230506 4.654251 3.800615 3.423011 4.189560 3.411923 3.749937 4.085516 4.077646 3.774549 3.725979 4.268561 4.787675 4.780972 4.311952 3.745075 4.264892 2.470480 5.680801 3.776871 1.412498 6.497103 6.297600 4.956309 2.449580 6.197099 7.569646 5.096313 7.103291 2.657150 2.783220 0.000000 6.503526 7.826095 8.716816 8.483953 7.290403 6.160561 8.260498 9.739740 9.358804 7.346208 5.966655 4.988001 4.469654 5.247768 4.064389 4.073746 4.476582 4.824694 4.827167 4.244971 4.265497 4.939681 5.498400 5.495122 4.899063 5.130654 3.741726 6.510399 4.295182 2.432424 7.110309 7.265252 5.198483 2.832580 6.547365 8.202008 5.041628 7.313953 4.032728 2.420782 1.382193 0.000000 4.943297 6.129245 7.114597 7.124519 6.136181 4.933986 6.435165 8.058904 8.069131 6.454754 4.313132 3.638132 3.049674 4.289256 3.295815 3.494314 3.476283 3.220342 3.002584 3.908027 4.209059 4.181428 3.799653 3.466319 4.049569 4.868523 2.670164 6.267159 4.635430 2.159417 7.226470 6.737592 5.904196 3.429943 7.077892 8.268624 6.132078 8.033151 2.398269 3.876885 1.093956 2.155248 0.000000 7.257773 8.527313 9.474822 9.331747 8.196020 7.043779 8.868266 10.461494 10.222859 8.302617 6.614136 5.663994 4.922285 6.037256 4.439986 4.103246 4.261679 4.730795 5.035500 4.775137 4.212441 4.493654 5.266721 5.738924 5.862998 6.194460 4.621360 7.584372 5.388852 3.424636 8.202930 8.310553 6.270091 3.926385 7.627032 9.294053 6.052110 8.369172 4.724464 3.411620 2.152211 1.093856 2.490214 0.000000 7.085587 8.464481 9.255279 8.853148 7.557186 6.523075 9.009052 10.321326 9.663857 7.446991 6.680666 5.618145 5.316715 5.616176 4.767020 4.923507 5.592102 6.050642 5.937646 4.626510 4.911399 6.062019 6.810270 6.623209 5.114301 4.943219 4.237300 6.204750 3.799248 2.798906 6.542385 7.104325 4.364981 2.441488 5.746647 7.621856 3.972980 6.370528 4.819953 1.384961 2.406258 1.405163 3.405566 2.173432 0.000000 8.174868 9.555809 10.347565 9.925850 8.617417 7.605654 10.087832 11.414704 10.717885 8.461686 7.740185 6.638056 6.251052 6.607631 5.554445 5.526357 6.184633 6.797499 6.835658 5.377697 5.328380 6.501412 7.521600 7.573584 6.183967 5.918625 5.331567 7.115405 4.679739 3.893178 7.314375 8.061361 5.012025 3.427592 6.375557 8.369946 4.411855 6.859501 5.895853 2.147477 3.398939 2.170795 4.313102 2.505836 1.094297 0.000000 7.295879 8.678791 9.271169 8.631079 7.253200 6.435007 9.386735 10.365245 9.318783 6.918760 7.158304 6.119243 6.246461 5.760888 5.751812 6.272598 7.199590 7.594074 7.184742 5.250452 6.219713 7.812684 8.464176 7.796178 4.965253 4.203670 4.644215 5.134387 2.786188 3.423470 5.063750 6.179125 2.675586 2.180020 3.993976 6.073602 1.972671 4.421629 5.553045 1.091983 3.874769 3.398763 4.968509 4.296592 2.131379 2.442154 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C27H19O(1-)</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="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.385498"
                                 y3="-2.445422"
                                 z3="0.038336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.060671"
                                 y3="-3.681174"
                                 z3="-0.050764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.364407"
                                 y3="-3.765398"
                                 z3="-0.508769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.038897"
                                 y3="-2.59936"
                                 z3="-0.900036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.376765"
                                 y3="-1.382546"
                                 z3="-0.830787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.048206"
                                 y3="-1.255351"
                                 z3="-0.369403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="1.513946"
                                 y3="-4.574566"
                                 z3="0.264932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="3.859516"
                                 y3="-4.739741"
                                 z3="-0.565978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="5.06398"
                                 y3="-2.647765"
                                 z3="-1.278499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.882664"
                                 y3="-0.481522"
                                 z3="-1.191008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="0.131467"
                                 y3="-2.549691"
                                 z3="0.526024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.606265"
                                 y3="-1.477594"
                                 z3="1.025261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.994281"
                                 y3="-1.525887"
                                 z3="0.899224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.092656"
                                 y3="-0.844292"
                                 z3="1.753906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.835321"
                                 y3="-0.570727"
                                 z3="1.564501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.202975"
                                 y3="-0.534204"
                                 z3="1.355438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.840147"
                                 y3="-1.433475"
                                 z3="0.481411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.041254"
                                 y3="-2.382307"
                                 z3="-0.171575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.666203"
                                 y3="-2.441255"
                                 z3="0.02119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.371147"
                                 y3="0.153875"
                                 z3="2.243561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.798313"
                                 y3="0.220448"
                                 z3="1.883927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.921932"
                                 y3="-1.397288"
                                 z3="0.322498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.508341"
                                 y3="-3.10183"
                                 z3="-0.855857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.074157"
                                 y3="-3.193689"
                                 z3="-0.508009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.32711"
                                 y3="0.030181"
                                 z3="-0.437433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.838783"
                                 y3="1.271952"
                                 z3="0.094038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="0.004315"
                                 y3="-0.034636"
                                 z3="-0.833374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.109718"
                                 y3="1.361298"
                                 z3="0.726443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.03548"
                                 y3="2.45515"
                                 z3="0.052712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.833225"
                                 y3="1.133259"
                                 z3="-0.89549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.600268"
                                 y3="2.552802"
                                 z3="1.221392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.707743"
                                 y3="0.456039"
                                 z3="0.844482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.572083"
                                 y3="3.660877"
                                 z3="0.557674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.327997"
                                 y3="2.387622"
                                 z3="-0.474636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.832746"
                                 y3="3.726118"
                                 z3="1.121769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.583017"
                                 y3="2.57701"
                                 z3="1.702603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.975513"
                                 y3="4.574923"
                                 z3="0.520596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.214976"
                                 y3="4.675955"
                                 z3="1.506511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.365116"
                                 y3="-0.929929"
                                 z3="-1.340141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a40"
                                 x3="-1.181764"
                                 y3="3.510917"
                                 z3="-0.573933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a41"
                                 x3="-2.159006"
                                 y3="1.030021"
                                 z3="-1.371724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a42"
                                 x3="-2.973332"
                                 y3="2.143558"
                                 z3="-1.457563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.533633"
                                 y3="0.043327"
                                 z3="-1.659521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.999181"
                                 y3="2.049766"
                                 z3="-1.825473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a45"
                                 x3="-2.474643"
                                 y3="3.394593"
                                 z3="-1.056686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.109281"
                                 y3="4.283757"
                                 z3="-1.12079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.830547"
                                 y3="4.498957"
                                 z3="-0.269218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a27 a39" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a34 a40" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a40 a45" order="S"/>
                           <bond atomRefs2="a40 a47" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a43" order="S"/>
                           <bond atomRefs2="a42 a45" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a45 a46" order="S"/>
                        </bondArray>
                        <formula concise="C27H19O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">340.28829999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C27H19O/c1-2-10-20(11-3-1)19-28-27-17-9-8-16-25(27)26-18-21-12-4-5-13-22(21)23-14-6-7-15-24(23)26/h1-19H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,16,18,42,45,35,31,4,3,15,19,41,40,33,28,5,2,27,12,13,30,34,29,26,6,25,1,11/E:(2,3)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3/rA:47C3C3C3C3C3C3HHHHOC3C3HC3C3C3C3C3HHHHHC3C3C3C3C3C3C3HC3C3C3HHHHC3C3C3HHC3HH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s1;s11;s12;s12;s13;s15;s16;s17;s13s18;s15;s16;s17;s18;s19;s6;s25;s25;s26;s26;s27;s28;s28;s29;s29s30;s31s33;s31;s33;s35;s27;s34;s30;s41;s41;s42;s40s42;s45;s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2246217 0.1841510 0.1133243</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1114.39886504</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">-0.0000</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT488.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2022-03-17T12:41:04.000</scalar>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-C203-8</scalar>
                           <formula concise="C 27.0 H 19.0 O 1.0" formalCharge="0">
                              <atomArray count="27.0 19.0 1.0" elementType="C H O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">UVIQOSKI</scalar>
                           <scalar dataType="xsd:date">2022-03-17T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">TScyc_a wfx</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">-1</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=ES64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">HF=-1114.398865</scalar>
                           <scalar dataType="xsd:string">S2=0.</scalar>
                           <scalar dataType="xsd:string">S2-1=0.</scalar>
                           <scalar dataType="xsd:string">S2A=0.</scalar>
                           <scalar dataType="xsd:string">RMSD=0.000e+00</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C27H19O1)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="C" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.1544078324</scalar>
                           <scalar dataType="xsd:string">2.2617023901</scalar>
                           <scalar dataType="xsd:string">0.2128997458</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.2992953335</scalar>
                           <scalar dataType="xsd:string">3.6598679929</scalar>
                           <scalar dataType="xsd:string">0.3354559956</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.4842228594</scalar>
                           <scalar dataType="xsd:string">4.298617622</scalar>
                           <scalar dataType="xsd:string">0.0121377915</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.5730307269</scalar>
                           <scalar dataType="xsd:string">3.5466498881</scalar>
                           <scalar dataType="xsd:string">-0.4533861005</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.4335432817</scalar>
                           <scalar dataType="xsd:string">2.173639661</scalar>
                           <scalar dataType="xsd:string">-0.5920902164</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.2423284881</scalar>
                           <scalar dataType="xsd:string">1.4857202397</scalar>
                           <scalar dataType="xsd:string">-0.2728801176</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.5630977412</scalar>
                           <scalar dataType="xsd:string">4.2223148843</scalar>
                           <scalar dataType="xsd:string">0.7051231496</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.563683124</scalar>
                           <scalar dataType="xsd:string">5.3849765858</scalar>
                           <scalar dataType="xsd:string">0.1182549655</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.5123154429</scalar>
                           <scalar dataType="xsd:string">4.0352867606</scalar>
                           <scalar dataType="xsd:string">-0.7278850315</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.2629999273</scalar>
                           <scalar dataType="xsd:string">1.5952499979</scalar>
                           <scalar dataType="xsd:string">-1.0104244091</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.0591122995</scalar>
                           <scalar dataType="xsd:string">1.8096623546</scalar>
                           <scalar dataType="xsd:string">0.5928131983</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.3407058559</scalar>
                           <scalar dataType="xsd:string">0.477197737</scalar>
                           <scalar dataType="xsd:string">0.8896666086</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.6325981312</scalar>
                           <scalar dataType="xsd:string">0.0130577204</scalar>
                           <scalar dataType="xsd:string">0.6439152089</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a14"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.6493893634</scalar>
                           <scalar dataType="xsd:string">-0.013155831</scalar>
                           <scalar dataType="xsd:string">1.5806244294</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a15"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.0610208865</scalar>
                           <scalar dataType="xsd:string">-1.2760993547</scalar>
                           <scalar dataType="xsd:string">1.1095339155</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a16"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.2980721956</scalar>
                           <scalar dataType="xsd:string">-1.7978366455</scalar>
                           <scalar dataType="xsd:string">0.7733583361</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a17"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.200975948</scalar>
                           <scalar dataType="xsd:string">-1.0901080072</scalar>
                           <scalar dataType="xsd:string">-0.0405743052</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a18"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.8093628496</scalar>
                           <scalar dataType="xsd:string">0.1754741337</scalar>
                           <scalar dataType="xsd:string">-0.498660618</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a19"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.5735972852</scalar>
                           <scalar dataType="xsd:string">0.7228914685</scalar>
                           <scalar dataType="xsd:string">-0.1752176461</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a20"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.3778692564</scalar>
                           <scalar dataType="xsd:string">-1.8613571545</scalar>
                           <scalar dataType="xsd:string">1.735956894</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a21"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.5730035527</scalar>
                           <scalar dataType="xsd:string">-2.790552345</scalar>
                           <scalar dataType="xsd:string">1.1503943617</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a22"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">6.1768651811</scalar>
                           <scalar dataType="xsd:string">-1.5104033979</scalar>
                           <scalar dataType="xsd:string">-0.300983789</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a23"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.4930254179</scalar>
                           <scalar dataType="xsd:string">0.7557518205</scalar>
                           <scalar dataType="xsd:string">-1.1311238807</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="H" id="a24"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.3008076184</scalar>
                           <scalar dataType="xsd:string">1.7124352066</scalar>
                           <scalar dataType="xsd:string">-0.5535239426</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a25"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.0804498938</scalar>
                           <scalar dataType="xsd:string">0.0476628</scalar>
                           <scalar dataType="xsd:string">-0.5609553732</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a26"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.0138429498</scalar>
                           <scalar dataType="xsd:string">-0.9704091685</scalar>
                           <scalar dataType="xsd:string">-0.1383774182</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a27"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.1475966195</scalar>
                           <scalar dataType="xsd:string">-0.3371057079</scalar>
                           <scalar dataType="xsd:string">-1.0655477122</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a28"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.1947201795</scalar>
                           <scalar dataType="xsd:string">-0.6623586683</scalar>
                           <scalar dataType="xsd:string">0.5922580664</scalar>
                        </list>
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