<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275726</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.28409"
                        y3="0.42914"
                        z3="2.23705"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.01962"
                        y3="0.12805"
                        z3="0.84204"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.49517"
                        y3="0.11545"
                        z3="0.63966"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.73621"
                        y3="1.19226"
                        z3="0.01506"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.56914"
                        y3="-1.27958"
                        z3="0.63974"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.07443"
                        y3="0.40906"
                        z3="-0.57194"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.31126"
                        y3="-0.25661"
                        z3="1.75288"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.49561"
                        y3="0.35966"
                        z3="-0.72753"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.30456"
                        y3="-0.00104"
                        z3="0.38113"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.67507"
                        y3="-0.3109"
                        z3="1.62886"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.95773"
                        y3="0.92167"
                        z3="-0.61373"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.32134"
                        y3="-1.96244"
                        z3="-0.56063"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.19238"
                        y3="2.48514"
                        z3="-0.06561"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.32059"
                        y3="-1.89577"
                        z3="1.64889"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.12188"
                        y3="0.66713"
                        z3="-1.97774"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.72618"
                        y3="-0.04832"
                        z3="0.22244"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.62086"
                        y3="1.92629"
                        z3="-1.32689"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.82463"
                        y3="-3.2521"
                        z3="-0.74634"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.85669"
                        y3="3.48653"
                        z3="-0.77623"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.82043"
                        y3="-3.18748"
                        z3="1.45897"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.07279"
                        y3="3.20857"
                        z3="-1.41035"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.57455"
                        y3="-3.86681"
                        z3="0.26236"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.48749"
                        y3="0.61384"
                        z3="-2.1020"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.30011"
                        y3="0.25145"
                        z3="-0.98757"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.46787"
                        y3="0.6888"
                        z3="-1.43429"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.81404"
                        y3="-0.49912"
                        z3="2.69615"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.30076"
                        y3="-0.59477"
                        z3="2.4739"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.40373"
                        y3="-0.07277"
                        z3="-0.54803"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.73296"
                        y3="-1.49192"
                        z3="-1.3474"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.24162"
                        y3="2.71035"
                        z3="0.41885"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.5090"
                        y3="-1.36104"
                        z3="2.5840"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.11265"
                        y3="1.37569"
                        z3="2.4218"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.49336"
                        y3="0.94262"
                        z3="-2.82316"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.33814"
                        y3="-0.3271"
                        z3="1.07883"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.56927"
                        y3="1.7056"
                        z3="-1.81453"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.6290"
                        y3="-3.78064"
                        z3="-1.67753"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.42721"
                        y3="4.48524"
                        z3="-0.8366"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.40132"
                        y3="-3.66343"
                        z3="2.24697"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.59007"
                        y3="3.98971"
                        z3="-1.96453"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.96337"
                        y3="-4.87249"
                        z3="0.11578"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.97234"
                        y3="0.84564"
                        z3="-3.04884"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.38058"
                        y3="0.21755"
                        z3="-1.1177"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <formula concise="C23H18O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.2454999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H18O/c24-23(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22/h1-17,24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,19,18,20,24,23,16,15,11,13,12,14,10,7,6,9,8,4,5,3,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(20,21)/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/rA:42OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s6;s8;s7s9;s4;s5;s4;s5;s8;s9;s11;s12;s13;s14;s17s19;s18s20;s15;s16s23;s6;s7;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29867.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000275726.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000275726</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 32 3 4 5 6 7 11 13 12 14 8 25 10 26 9 15 10 16 27 17 28 18 29 19 30 20 31 23 33 24 34 21 35 22 36 21 37 22 38 39 40 24 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4514 0.9795 1.5283 1.5264 1.5246 1.3747 1.4296 1.4003 1.4049 1.4031 1.401 1.4305 1.0908 1.3705 1.0935 1.419 1.4317 1.4315 1.4312 1.0891 1.3991 1.0918 1.3968 1.0893 1.3961 1.0906 1.398 1.0936 1.3723 1.0889 1.3724 1.0889 1.397 1.089 1.3992 1.0885 1.3994 1.0888 1.3978 1.0885 1.0885 1.0881 1.4261 1.0887 1.0888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">2 1 1 1 3 3 4 2 2 6 2 2 11 2 2 12 3 3 8 3 3 10 6 6 9 8 8 10 7 7 9 4 4 17 5 5 18 4 4 19 5 5 20 8 8 23 9 9 24 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 15 15 24 16 16 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">32 3 4 5 4 5 5 6 7 7 11 13 13 12 14 14 8 25 25 10 26 26 9 15 15 10 16 16 9 27 27 17 28 28 18 29 29 19 30 30 20 31 31 23 33 33 24 34 34 21 35 35 22 36 36 21 37 37 22 38 38 19 39 39 20 40 40 24 41 41 23 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">110.478 108.0345 106.8904 104.6784 113.5356 109.3945 113.7415 122.1817 117.7003 120.0905 121.2048 119.405 119.3227 119.949 120.254 119.797 120.4719 121.148 118.3796 120.5249 118.0253 121.449 119.3506 121.4756 119.1738 119.0343 119.2106 121.7549 120.5241 120.7837 118.6915 120.2377 120.3524 119.4092 119.9652 120.2047 119.8294 120.3393 120.1317 119.526 120.0195 119.5577 120.4225 120.3999 118.6741 120.926 120.3938 118.6533 120.9529 120.2372 119.7013 120.061 120.1929 119.8236 119.9831 120.1117 119.8981 119.9902 120.1629 119.7645 120.0725 119.7479 120.177 120.075 119.8623 120.0294 120.1082 120.4094 120.9071 118.6835 120.4125 120.903 118.6845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">32 32 32 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 7 7 2 2 6 6 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 3 3 25 25 3 3 26 26 6 6 15 15 6 6 9 9 8 8 16 16 8 8 10 10 4 4 28 28 5 5 29 29 4 4 30 30 5 5 31 31 8 8 33 33 9 9 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">3 4 5 6 7 6 7 6 7 11 13 11 13 11 13 12 14 12 14 12 14 8 25 8 25 10 26 10 26 17 28 17 28 19 30 19 30 18 29 18 29 20 31 20 31 9 15 9 15 9 27 9 27 10 16 10 16 23 33 23 33 7 27 7 27 24 34 24 34 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 24 41 24 41 23 42 23 42 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 40 16 42 16 42</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">-73.7781 48.7521 169.7157 152.6307 -29.2796 34.2657 -147.6445 -93.9699 84.1198 101.431 -75.5628 -139.5465 43.4598 -13.5837 169.4225 171.4697 -8.4763 55.9067 -124.0392 -72.2143 107.8398 178.7174 -1.5699 0.6722 -179.6151 -178.8127 0.8742 -0.6813 179.0056 -177.6934 1.9986 -0.6972 178.9947 177.6616 -2.9732 0.6107 179.9759 -179.9998 -0.3042 -0.0536 179.642 179.9031 0.116 -0.0429 -179.83 -0.242 179.7131 -179.9626 -0.0075 0.2463 179.9389 -179.4297 0.2629 -0.1882 179.9431 179.8556 -0.0131 -179.9434 0.0632 0.0118 -179.9816 0.1817 -179.5172 -179.9531 0.348 0.0081 179.9433 -179.8569 0.0783 0.3647 -179.8567 -179.3302 0.4485 0.0799 179.8549 -179.6169 0.1581 -0.1892 179.816 -179.5583 0.4469 0.1137 -179.8212 179.8989 -0.036 -0.0052 -179.9773 179.9881 0.0159 -0.0015 179.9637 -179.9351 0.03 0.0628 179.9332 -179.7151 0.1554 -0.0095 179.8559 -179.7841 0.0812 -0.1499 179.9796 179.8449 -0.0257 -0.0875 -179.9527 179.8472 -0.018 0.0 -179.966 179.9727 0.0068</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">241</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 14368 LenP2D= 45875.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 4.07D-04 NBF= 276</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 241</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="120">0.00122 0.00466 0.00866 0.00990 0.01414 0.01516 0.01681 0.01708 0.01726 0.01737 0.01906 0.01932 0.01944 0.02012 0.02023 0.02033 0.02069 0.02077 0.02089 0.02095 0.02096 0.02097 0.02105 0.02108 0.02110 0.02112 0.02114 0.02116 0.02117 0.02119 0.02126 0.02134 0.02139 0.02167 0.02221 0.02271 0.02335 0.05686 0.09779 0.09914 0.13465 0.15877 0.15948 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16010 0.16018 0.16027 0.16590 0.18035 0.20714 0.21991 0.21999 0.22001 0.22002 0.22039 0.22296 0.22354 0.23415 0.23634 0.23878 0.24494 0.24731 0.26027 0.27535 0.28728 0.30041 0.31332 0.32184 0.33662 0.34468 0.34632 0.34741 0.34803 0.34893 0.34924 0.34935 0.34944 0.34951 0.34955 0.34970 0.34977 0.34989 0.34992 0.35031 0.35047 0.35240 0.37518 0.38656 0.39054 0.39826 0.40323 0.40964 0.41661 0.41743 0.41905 0.42052 0.42111 0.45209 0.45556 0.45657 0.45739 0.45957 0.46029 0.46137 0.47785 0.48487 0.48695 0.49765 0.49969 0.51841</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.44230327D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00064226 0.00000030</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000037 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="231">2.82869 1.87385 2.92040 2.92392 2.91521 2.64260 2.71595 2.67509 2.68845 2.67867 2.67527 2.71129 2.07174 2.63255 2.06764 2.73654 2.71080 2.71189 2.70908 2.07260 2.67137 2.06767 2.66804 2.07011 2.66585 2.07387 2.67196 2.06502 2.64047 2.07273 2.64065 2.07255 2.66941 2.07081 2.67315 2.07098 2.67355 2.07077 2.67075 2.07130 2.07062 2.07106 2.70566 2.07039 2.07047 1.87858 1.89382 1.86852 1.83307 1.97865 1.91649 1.96548 2.14728 2.05629 2.07799 2.13534 2.07716 2.06709 2.09996 2.10533 2.07726 2.11859 2.09790 2.06668 2.10978 2.06176 2.11164 2.08037 2.12765 2.07517 2.06733 2.07917 2.13668 2.11221 2.09649 2.07449 2.10656 2.08810 2.08853 2.10451 2.09211 2.08651 2.11136 2.09104 2.08057 2.10149 2.07186 2.10978 2.10789 2.07548 2.09982 2.10703 2.07542 2.10073 2.10195 2.08713 2.09409 2.09834 2.08872 2.09610 2.09568 2.09064 2.09685 2.10092 2.08734 2.09493 2.08371 2.10014 2.09934 2.08383 2.09872 2.10063 2.09922 2.09755 2.08641 2.09789 2.09842 2.08688 -1.25955 0.88196 2.97501 2.55358 -0.64979 0.48027 -2.72310 -1.73507 1.34475 1.82968 -1.21942 -2.36568 0.86841 -0.17633 3.05775 2.86094 -0.31925 0.82782 -2.35237 -1.39490 1.70810 3.09338 -0.05496 0.01429 -3.13405 -3.09666 0.04865 -0.01431 3.13100 -3.05296 0.08854 -0.00335 3.13815 3.05098 -0.11307 -0.00176 3.11738 3.10238 -0.05078 -0.00123 3.12879 -3.10856 0.04387 -0.00506 -3.13582 -0.00548 3.13542 -3.14045 0.00045 0.00540 -3.13979 -3.14002 -0.00202 -0.00356 3.13956 3.13871 -0.00136 -3.14044 0.00012 0.00047 3.14102 0.00352 -3.13452 -3.13965 0.00549 0.00141 -3.14113 -3.13859 0.00205 0.00607 -3.13838 -3.13543 0.00330 0.00443 3.13896 -3.12564 0.00889 0.00419 3.14020 -3.11508 0.02093 0.00822 -3.13473 3.13874 -0.00421 0.00041 -3.14141 -3.14014 0.00123 -0.00055 3.14080 -3.14118 0.00017 -0.00359 3.13982 3.14087 0.00110 -0.00131 3.13510 -3.13581 0.00060 -0.00149 3.13828 -3.13748 0.00229 -0.00498 -3.14138 3.13797 0.00157 -0.00037 3.14146 3.14144 0.00010</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">0.000223 0.000018 0.002607 0.000642</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.933737e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 32 3 4 5 6 7 11 13 12 14 8 25 10 26 9 15 10 16 27 17 28 18 29 19 30 20 31 23 33 24 34 21 35 22 36 21 37 22 38 39 40 24 41 42</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.4969 0.9916 1.5454 1.5473 1.5427 1.3984 1.4372 1.4156 1.4227 1.4175 1.4157 1.4348 1.0963 1.3931 1.0941 1.4481 1.4345 1.4351 1.4336 1.0968 1.4136 1.0942 1.4119 1.0955 1.4107 1.0974 1.4139 1.0928 1.3973 1.0968 1.3974 1.0967 1.4126 1.0958 1.4146 1.0959 1.4148 1.0958 1.4133 1.0961 1.0957 1.096 1.4318 1.0956 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">2 1 1 1 3 3 4 2 2 6 2 2 11 2 2 12 3 3 8 3 3 10 6 6 9 8 8 10 7 7 9 4 4 17 5 5 18 4 4 19 5 5 20 8 8 23 9 9 24 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 15 15 24 16 16 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">32 3 4 5 4 5 5 6 7 7 11 13 13 12 14 14 8 25 25 10 26 26 9 15 15 10 16 16 9 27 27 17 28 28 18 29 29 19 30 30 20 31 31 23 33 33 24 34 34 21 35 35 22 36 36 21 37 37 22 38 38 19 39 39 20 40 40 24 41 41 23 42 42</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">107.6349 108.508 107.0584 105.0273 113.3683 109.8069 112.6137 123.03 117.817 119.0602 122.3459 119.0128 118.4354 120.319 120.6265 119.0182 121.3864 120.2007 118.4119 120.8814 118.1304 120.9879 119.1966 121.9051 118.8983 118.4496 119.1277 122.4227 121.0205 120.1199 118.8593 120.6969 119.6391 119.664 120.5796 119.8692 119.548 120.9721 119.8078 119.2078 120.4066 118.7088 120.8816 120.7734 118.916 120.3106 120.724 118.9128 120.3631 120.4331 119.584 119.9827 120.2258 119.6751 120.0979 120.0739 119.7846 120.1408 120.3737 119.5957 120.0306 119.3875 120.3289 120.2834 119.3945 120.2478 120.357 120.2766 120.1808 119.5426 120.2 120.2309 119.5692</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">32 32 32 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 7 7 2 2 6 6 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 3 3 25 25 3 3 26 26 6 6 15 15 6 6 9 9 8 8 16 16 8 8 10 10 4 4 28 28 5 5 29 29 4 4 30 30 5 5 31 31 8 8 33 33 9 9 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">3 4 5 6 7 6 7 6 7 11 13 11 13 11 13 12 14 12 14 12 14 8 25 8 25 10 26 10 26 17 28 17 28 19 30 19 30 18 29 18 29 20 31 20 31 9 15 9 15 9 27 9 27 10 16 10 16 23 33 23 33 7 27 7 27 24 34 24 34 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 24 41 24 41 23 42 23 42 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 40 16 42 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">-72.1672 50.5327 170.4552 146.3092 -37.2301 27.5174 -156.0219 -99.4121 77.0486 104.8331 -69.8675 -135.5434 49.756 -10.1032 175.1961 163.9199 -18.2915 47.4306 -134.7809 -79.9217 97.8669 177.2374 -3.149 0.8186 -179.5678 -177.4255 2.7873 -0.82 179.3928 -174.9219 5.0729 -0.192 179.8028 174.8084 -6.4783 -0.1008 178.6125 177.7533 -2.9094 -0.0706 179.2667 -178.1071 2.5138 -0.2902 -179.6693 -0.3141 179.6462 -179.9344 0.0259 0.3093 -179.8967 -179.9096 -0.1156 -0.2038 179.8837 179.8347 -0.0778 -179.9337 0.0068 0.0267 179.9672 0.2019 -179.5947 -179.8887 0.3147 0.0809 -179.9737 -179.8279 0.1175 0.3478 -179.8159 -179.647 0.1893 0.2537 179.849 -179.0857 0.5096 0.2402 179.9204 -178.4807 1.1995 0.4712 -179.6065 179.8367 -0.2411 0.0232 -179.9897 -179.9165 0.0706 -0.0315 179.9544 -179.9761 0.0098 -0.2057 179.8986 179.9586 0.0629 -0.0749 179.6281 -179.6685 0.0345 -0.0854 179.8104 -179.7645 0.1313 -0.2854 -179.9881 179.7927 0.09 -0.0214 179.9926 179.9915</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.284093"
                                 y3="0.429141"
                                 z3="2.237046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.019617"
                                 y3="0.128048"
                                 z3="0.84204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.495166"
                                 y3="0.115447"
                                 z3="0.639664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.736211"
                                 y3="1.192257"
                                 z3="0.015064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.569136"
                                 y3="-1.27958"
                                 z3="0.639735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.07443"
                                 y3="0.409062"
                                 z3="-0.571941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.311256"
                                 y3="-0.256606"
                                 z3="1.752881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.495605"
                                 y3="0.359658"
                                 z3="-0.727533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.304555"
                                 y3="-0.001041"
                                 z3="0.381127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.675068"
                                 y3="-0.310898"
                                 z3="1.628859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.957733"
                                 y3="0.921666"
                                 z3="-0.613733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.321338"
                                 y3="-1.96244"
                                 z3="-0.560634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.192379"
                                 y3="2.48514"
                                 z3="-0.065607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.320594"
                                 y3="-1.895766"
                                 z3="1.648892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.121879"
                                 y3="0.667131"
                                 z3="-1.97774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.726177"
                                 y3="-0.048324"
                                 z3="0.222443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.620857"
                                 y3="1.926292"
                                 z3="-1.326893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.824631"
                                 y3="-3.252097"
                                 z3="-0.746342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.856685"
                                 y3="3.486535"
                                 z3="-0.776226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.820427"
                                 y3="-3.187484"
                                 z3="1.458967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.072793"
                                 y3="3.208571"
                                 z3="-1.410351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.57455"
                                 y3="-3.866814"
                                 z3="0.262362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.487489"
                                 y3="0.613839"
                                 z3="-2.101997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.300113"
                                 y3="0.251448"
                                 z3="-0.987567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.467874"
                                 y3="0.688799"
                                 z3="-1.434289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.814044"
                                 y3="-0.499122"
                                 z3="2.696145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.300761"
                                 y3="-0.594772"
                                 z3="2.473902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.403725"
                                 y3="-0.072769"
                                 z3="-0.548032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.732963"
                                 y3="-1.491915"
                                 z3="-1.347398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.241619"
                                 y3="2.710346"
                                 z3="0.418848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.509003"
                                 y3="-1.361039"
                                 z3="2.584004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.112647"
                                 y3="1.375688"
                                 z3="2.421797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.493363"
                                 y3="0.942617"
                                 z3="-2.823155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.338143"
                                 y3="-0.327099"
                                 z3="1.078828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.569266"
                                 y3="1.705601"
                                 z3="-1.814526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.629004"
                                 y3="-3.780641"
                                 z3="-1.677527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.427212"
                                 y3="4.48524"
                                 z3="-0.836595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.401316"
                                 y3="-3.663428"
                                 z3="2.246975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.590069"
                                 y3="3.989708"
                                 z3="-1.96453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.963369"
                                 y3="-4.872488"
                                 z3="0.115784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.972336"
                                 y3="0.845641"
                                 z3="-3.048841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.380577"
                                 y3="0.217549"
                                 z3="-1.117701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C23H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2454999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H18O/c24-23(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22/h1-17,24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,19,18,20,24,23,16,15,11,13,12,14,10,7,6,9,8,4,5,3,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(20,21)/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/rA:42OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s6;s8;s7s9;s4;s5;s4;s5;s8;s9;s11;s12;s13;s14;s17s19;s18s20;s15;s16s23;s6;s7;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.451429 0.000000 2.411596 1.528294 0.000000 2.392480 1.526413 2.555130 0.000000 2.356349 1.524570 2.491474 2.555016 0.000000 3.667893 2.542311 1.374679 2.976184 3.362754 0.000000 2.727728 2.531908 1.429573 3.795559 3.253034 2.429814 0.000000 4.804131 3.856681 2.435287 4.376407 4.591148 1.430520 2.816899 0.000000 4.968418 4.350583 2.823664 5.193003 5.045236 2.459671 2.433159 1.419025 0.000000 4.073390 3.802953 2.431512 4.931855 4.464300 2.814943 1.370515 2.456509 1.431468 0.000000 3.342244 2.550568 3.760785 1.400258 2.888748 4.064831 5.021300 5.483402 6.407604 6.186831 0.000000 3.680769 2.535482 3.009654 3.233521 1.403064 3.371032 3.897791 4.470911 5.112033 4.846930 3.316425 0.000000 3.088325 2.531709 2.993436 1.404923 3.848710 3.115268 4.134278 4.307789 5.157818 5.064207 2.421026 4.476902 0.000000 2.612557 2.537592 3.604445 3.542144 1.400990 4.665889 3.985975 5.824955 6.069556 5.241073 3.669243 2.425894 4.837842 0.000000 6.101938 5.039222 3.748971 5.277126 5.713710 2.496982 4.248433 1.431704 2.458471 3.763474 6.235943 5.353971 5.057097 7.024344 0.000000 6.356882 5.781795 4.254685 6.583654 6.428148 3.765037 3.747974 2.458527 1.431232 2.500800 7.789900 6.391360 6.444433 7.423259 2.815396 0.000000 4.517033 3.834632 4.907968 2.427251 4.284250 4.991759 6.210941 6.342293 7.388726 7.306173 1.399144 4.582268 2.792966 5.015387 6.890107 8.716222 0.000000 4.769098 3.820522 4.317734 4.509971 2.424316 4.673228 5.005284 5.631125 6.176496 5.877033 4.326870 1.396784 5.811973 2.796920 6.429981 7.356344 5.511731 0.000000 4.330742 3.820851 4.347434 2.429890 4.980309 4.254880 5.517548 5.359306 6.335697 6.382924 2.795937 5.479453 1.396092 5.921619 5.846262 7.538345 2.418656 6.738774 0.000000 4.005709 3.823123 4.751186 4.737353 2.424246 5.677116 5.074173 6.754494 6.987887 6.205165 4.604351 2.797640 6.095369 1.398013 7.872739 8.266471 5.878130 2.420573 7.104042 0.000000 4.922213 4.333407 5.147845 2.807807 5.158230 5.073425 6.421322 6.292027 7.360813 7.393333 2.424412 5.525303 2.422322 5.998252 6.719733 8.607980 1.396989 6.613550 1.399392 7.014713 0.000000 4.901009 4.325825 5.042213 5.134021 2.801258 5.682801 5.509513 6.674536 7.037200 6.486165 4.883023 2.423737 6.508862 2.423219 7.617350 8.239119 6.097587 1.399192 7.460947 1.397787 7.287475 0.000000 7.223058 6.263510 4.868649 6.599315 6.912658 3.745928 5.070130 2.433385 2.818389 4.249623 7.598751 6.538768 6.317401 8.168065 1.372287 2.428673 8.250369 7.525033 7.089330 8.974194 8.023021 8.691308 0.000000 7.333585 6.580401 5.074829 7.169396 7.223485 4.248998 4.866123 2.818615 2.432966 3.748704 8.293429 6.994797 6.927614 8.344856 2.428567 1.372367 9.083169 7.943236 7.856858 9.151773 8.889819 8.974003 1.426057 0.000000 4.076213 2.776463 2.151920 2.685532 3.510769 1.090783 3.429743 2.172448 3.437786 3.905634 3.530201 3.315663 2.802958 4.895052 2.709161 4.628310 4.273247 4.610804 3.696478 5.848882 4.345819 5.734856 4.075384 4.872512 0.000000 2.339791 2.682044 2.169906 4.068508 3.243067 3.401909 1.093518 3.909824 3.436574 2.153587 5.215384 4.160260 4.534184 3.587939 5.341484 4.650506 6.460326 5.137333 5.922467 4.686926 6.761494 5.361643 6.144514 5.853025 4.311783 0.000000 4.703763 4.674517 3.426398 5.883064 5.248717 3.904023 2.142979 3.436335 2.175371 1.089116 7.141556 5.695851 6.010264 5.828624 4.630498 2.720199 8.289186 6.610672 7.336188 6.724670 8.377054 7.079297 4.879336 4.085984 4.994673 2.498460 0.000000 3.535734 2.767056 4.080122 2.167480 2.496578 4.504065 5.249671 5.917880 6.772703 6.461214 1.091845 2.812001 3.415506 3.053353 6.721237 8.166366 2.156389 3.555417 3.887679 3.750964 3.408856 3.967247 8.072019 8.720958 4.044096 5.338168 7.372564 0.000000 4.103954 2.738629 2.835547 3.172946 2.166326 2.735273 3.913636 3.773090 4.638109 4.676279 3.363516 1.089301 4.203691 3.414882 4.463028 5.860936 4.474873 2.156675 5.135558 3.886920 5.251032 3.409240 5.679502 6.290215 2.490998 4.441746 5.628333 3.128247 0.000000 3.097821 2.729952 2.706495 2.168281 4.210772 2.830116 3.604701 3.785805 4.464123 4.370252 3.412166 4.894906 1.090577 5.201097 4.607763 5.685757 3.883504 6.278083 2.153859 6.520468 3.407307 6.980407 5.754517 6.223743 2.832693 4.074456 5.262652 4.321979 4.584762 0.000000 2.196709 2.733146 3.871111 3.703509 2.161057 5.092567 4.062624 6.242850 6.363939 5.374913 3.954443 3.414818 4.852528 1.093556 7.525278 7.723213 5.228564 3.890459 5.934277 2.167624 6.095414 3.416610 8.649257 8.737192 5.404656 3.434839 5.861113 3.502830 4.315943 5.138590 0.000000 0.979529 2.015166 2.710953 2.492959 3.230259 3.831467 2.997856 4.895925 5.056816 4.221387 3.581190 4.481244 2.724779 3.571964 6.147291 6.399753 4.543892 5.653355 3.903411 4.966497 4.678353 5.855267 7.239244 7.349229 4.223655 2.702280 4.833591 4.020815 4.751225 2.559650 3.076653 0.000000 6.335493 5.141810 4.082661 5.099716 5.782185 2.714041 4.876025 2.175196 3.437433 4.628687 5.881873 5.301915 4.854703 7.157500 1.088876 3.904240 6.371036 6.368190 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4.263063 2.479948 6.960786 4.978907 6.607481 6.373032 8.250187 6.225975 0.000000 5.091138 4.687118 4.996996 3.415339 5.952549 4.789935 6.057202 5.693928 6.633188 6.775700 3.884742 6.454451 2.156379 6.906013 6.047677 7.716149 3.405978 7.748062 1.088808 8.129043 2.160328 8.501817 7.181412 7.950138 4.285038 6.507484 7.688930 4.976476 6.038980 2.476291 6.859282 4.515018 5.645131 8.520415 4.307580 8.310997 0.000000 4.607803 4.692720 5.660911 5.597471 3.409228 6.675610 5.836000 7.733472 7.865315 6.967350 5.422500 3.886173 6.930536 2.156454 8.896855 9.122711 6.638200 3.408090 7.915024 1.088536 7.791555 2.159536 9.972052 10.074889 6.889428 5.289976 7.374685 4.550264 4.975449 7.345116 2.492149 5.537261 9.037096 9.427290 6.832742 4.307731 8.933436 0.000000 5.970628 5.421852 6.203295 3.896321 6.215445 6.043003 7.474845 7.193250 8.304458 8.405926 3.411361 6.522739 3.408600 7.021908 7.489322 9.499921 2.159911 7.552780 2.160988 7.989040 1.088515 8.228929 8.755703 9.693523 5.257762 7.827368 9.391521 4.306380 6.212254 4.304576 7.105516 5.675437 6.857853 10.373515 2.489673 8.019132 2.489124 8.737442 0.000000 5.952058 5.413962 6.092242 6.188473 3.889396 6.683678 6.500682 7.608346 7.942813 7.408743 5.839901 3.409133 7.569940 3.409465 8.491199 9.078163 6.981190 2.160012 8.479015 2.159586 8.224632 1.088139 9.514916 9.785563 6.715956 6.328779 7.943482 4.865374 4.306261 8.062205 4.316113 6.912494 8.498749 9.513313 7.041041 2.487695 9.530681 2.489096 9.124636 0.000000 8.201035 7.180348 5.846649 7.383242 7.804679 4.638891 6.137996 3.429117 3.906795 5.338155 8.295874 7.327129 7.042113 9.097848 2.145534 3.400157 8.830395 8.263880 7.666461 9.864765 8.543547 9.493513 1.088725 2.170105 4.787646 7.218355 5.947238 8.789535 6.396054 6.533553 9.621269 8.199747 2.491113 4.306598 9.659463 8.176838 7.687323 10.885560 9.185623 10.280431 0.000000 8.369365 7.655813 6.143030 8.253209 8.278159 5.337577 5.844919 3.907100 3.428728 4.642590 9.378369 8.023850 7.974869 9.371794 3.400133 2.145627 10.148510 8.916378 8.868786 10.143567 9.919580 9.938858 2.170177 1.088800 5.939896 6.785671 4.800494 9.805171 7.319664 7.240753 9.758032 8.367660 4.306359 2.491596 11.072440 8.969522 8.902459 11.048460 10.693927 10.711643 2.471223 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3297281 0.1848629 0.1441092</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-9.90890 -9.90755 -9.90665 -9.90658 -9.90630 -9.90545 -9.90238 -9.90209 -9.90206 -9.90140 -9.90138 -9.90046 -9.89977 -9.89764 -9.89691 -9.89676 -9.89602 -9.89586 -9.89065 -0.94827 -0.80203 -0.79055 -0.77867 -0.75483 -0.71892 -0.70069 -0.68460 -0.67902 -0.67261 -0.67069 -0.65481 -0.61347 -0.56611 -0.56068 -0.54836 -0.54801 -0.54038 -0.53658 -0.51433 -0.48378 -0.46633 -0.46334 -0.45691 -0.44605 -0.42953 -0.41551 -0.40471 -0.39957 -0.39436 -0.39195 -0.38980 -0.38018 -0.37660 -0.37438 -0.37025 -0.36789 -0.35712 -0.35076 -0.33703 -0.32832 -0.32129 -0.31743 -0.30795 -0.30361 -0.30128 -0.29725 -0.28988 -0.28609 -0.27522 -0.25631 -0.24199 -0.23310 -0.22384 -0.22152 -0.21853 -0.21163 -0.19547</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.06606 -0.04516 -0.04252 -0.03971 -0.02939 -0.02322 -0.00688 0.04939 0.06074 0.08696 0.09371 0.09746 0.10489 0.10814 0.11299 0.12044 0.12922 0.13335 0.13636 0.13751 0.13941 0.14085 0.14444 0.14950 0.15358 0.15871 0.17113 0.17528 0.18509 0.18993 0.19554 0.20063 0.20455 0.21641 0.21688 0.22640 0.22987 0.23633 0.24128 0.24592 0.25540 0.25965 0.26235 0.26841 0.27136 0.27542 0.28147 0.28399 0.28516 0.29757 0.30628 0.30896 0.31366 0.31980 0.32174 0.32962 0.33724 0.34554 0.34963 0.35175 0.35857 0.36176 0.36317 0.36535 0.37046 0.37088 0.37701 0.37835 0.38216 0.38447 0.38619 0.38834 0.39431 0.39949 0.40721 0.41031 0.41299 0.41543 0.41974 0.43007 0.43472 0.43789 0.44183 0.44533 0.44845 0.45929 0.46206 0.47640 0.48160 0.48944 0.49416 0.51105 0.51415 0.52686 0.52749 0.53596 0.54392 0.55279 0.56945 0.58066 0.58952 0.59324 0.60345 0.60627 0.61350 0.62076 0.63501 0.64200 0.64681 0.65090 0.66175 0.66792 0.67885 0.67969 0.68875 0.70617 0.72016 0.73027 0.73846 0.74364 0.76073 0.77613 0.79608 0.80481 0.82296 0.85360 0.87579 0.88272 0.89561 0.91050 0.92476 0.93068 0.93289 0.94328 0.95042 0.95409 0.96653 0.97716 0.98724 1.00148 1.01906 1.03393 1.04576 1.05632 1.06812 1.07426 1.07874 1.10342 1.12024 1.14597 1.14819 1.16637 1.18067 1.19283 1.20806 1.24553 1.26465 1.27661 1.29898 1.30526 1.34391 1.37734 1.39584 1.41797 1.46302 1.47991 1.51569 1.52380 1.54193 1.84343 22.26860 22.36369 22.39821 22.48504 22.55713 22.56555 22.57135 22.57279 22.57802 22.59170 22.62805 22.65856 22.68364 22.69467 22.69983 22.70752 22.72324 22.76807 22.78568 22.78843 22.80054 22.80826 22.83130 41.59255</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="276">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="276">1.13229 0.85943 0.93894 0.92626 1.33473 1.08057 1.04506 0.51697 0.30877 0.32637 1.17437 0.81352 0.73094 0.67993 0.90748 0.91027 0.73449 0.06426 0.06509 -0.00183 1.17435 0.81378 0.74894 0.43073 0.89484 0.78695 0.92581 -0.14351 0.18302 -0.20427 1.17435 0.81382 0.75310 0.39928 0.89149 0.89733 0.81729 -0.12201 -0.11264 0.11283 1.17435 0.81375 0.75157 0.42799 0.81785 0.87731 0.91179 0.12290 -0.11252 -0.10104 1.17430 0.81379 0.74567 0.58938 0.92498 0.78734 0.93237 0.12419 0.23536 0.28853 1.17434 0.81396 0.74901 0.55788 0.93628 0.76549 0.93073 0.04134 0.21983 0.22144 1.17432 0.81376 0.75431 0.43831 0.92792 0.78313 0.91354 -0.13918 0.17435 -0.19065 1.17432 0.81380 0.75597 0.44243 0.92617 0.78381 0.91348 -0.14392 0.16659 -0.19288 1.17434 0.81394 0.75067 0.55560 0.94423 0.77345 0.91372 0.14656 0.24329 0.10890 1.17435 0.81395 0.75343 0.56016 0.88493 0.94297 0.80452 0.12783 0.16280 0.15987 1.17433 0.81394 0.75181 0.52760 0.82133 0.90716 0.90876 0.21395 0.04635 0.19150 1.17433 0.81395 0.75013 0.53252 0.90597 0.91506 0.81723 0.21125 0.03999 0.23565 1.17436 0.81399 0.75177 0.55039 0.79719 0.90620 0.92553 0.17106 0.05658 0.24059 1.17435 0.81398 0.75377 0.53183 0.94123 0.77506 0.91516 0.11298 0.24447 0.16679 1.17435 0.81398 0.75399 0.52807 0.92043 0.77493 0.93445 0.09435 0.24447 0.17101 1.17438 0.81408 0.75448 0.52811 0.90012 0.91140 0.81198 0.17844 -0.02316 0.20866 1.17437 0.81409 0.75387 0.52226 0.80815 0.90361 0.91305 0.16565 0.07025 0.13488 1.17438 0.81409 0.75395 0.52780 0.88438 0.93145 0.80879 0.04210 0.16339 0.15976 1.17438 0.81410 0.75412 0.51942 0.81201 0.90370 0.90699 0.21992 0.04429 0.07954 1.17439 0.81412 0.75552 0.52797 0.88466 0.92248 0.81357 0.07310 0.07943 0.20008 1.17439 0.81413 0.75495 0.52869 0.80894 0.91684 0.89569 0.18464 0.15596 0.00936 1.17438 0.81411 0.75403 0.52163 0.93131 0.77099 0.92153 0.00261 0.23208 0.12761 1.17438 0.81412 0.75399 0.52454 0.94243 0.77092 0.91041 0.15308 0.22281 -0.01983 0.51790 0.20694 0.51194 0.20592 0.51927 0.24153 0.51517 0.21891 0.52036 0.22969 0.51842 0.21010 0.51060 0.19683 0.48947 0.15798 0.51999 0.23511 0.51954 0.23792 0.51924 0.24863 0.51986 0.25091 0.51952 0.24698 0.51987 0.25118 0.51921 0.24634 0.51986 0.25094 0.51951 0.24931 0.51943 0.24959</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1760 1.2938 -0.9035</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5879</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.1798 -131.6126 -130.9415</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9021 -3.0407 -1.1304</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3982 -1.0346 -0.3635 -0.9021 -3.0407 -1.1304</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-58.0373 3.5607 6.6795 42.4250 -8.9560 -12.9774 -14.9765 2.4077 -6.3985 -4.8760</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5905.0261 -2825.4464 -1378.5759 182.7522 -244.0654 95.5894 337.3268 -178.8879 346.0411 -1575.1803 -1184.7532 -713.3849 -8.5379 -100.9255 36.9214</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.270251"
                                 y3="0.496441"
                                 z3="2.298014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.000246"
                                 y3="0.139074"
                                 z3="0.869717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.529068"
                                 y3="0.127719"
                                 z3="0.647533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.739905"
                                 y3="1.17847"
                                 z3="-0.005851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.563602"
                                 y3="-1.287084"
                                 z3="0.700867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.127046"
                                 y3="0.508718"
                                 z3="-0.557785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.357662"
                                 y3="-0.369648"
                                 z3="1.711325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.547267"
                                 y3="0.429144"
                                 z3="-0.745272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.376023"
                                 y3="-0.062725"
                                 z3="0.335589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.739591"
                                 y3="-0.458438"
                                 z3="1.559431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.937796"
                                 y3="0.872643"
                                 z3="-0.695378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.18968"
                                 y3="-2.076655"
                                 z3="-0.415392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.265091"
                                 y3="2.519253"
                                 z3="-0.03465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.495262"
                                 y3="-1.809213"
                                 z3="1.630154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.173061"
                                 y3="0.823972"
                                 z3="-1.974199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.795156"
                                 y3="-0.139247"
                                 z3="0.147543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.641957"
                                 y3="1.876457"
                                 z3="-1.398842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.738214"
                                 y3="-3.364386"
                                 z3="-0.600372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.969291"
                                 y3="3.523995"
                                 z3="-0.73085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.038902"
                                 y3="-3.101843"
                                 z3="1.449072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.163874"
                                 y3="3.205536"
                                 z3="-1.418716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.665935"
                                 y3="-3.883974"
                                 z3="0.332568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.55888"
                                 y3="0.737885"
                                 z3="-2.130663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.377338"
                                 y3="0.252414"
                                 z3="-1.060889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.512016"
                                 y3="0.883983"
                                 z3="-1.384115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.872833"
                                 y3="-0.67288"
                                 z3="2.644144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.360202"
                                 y3="-0.838301"
                                 z3="2.380076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.322582"
                                 y3="-0.15156"
                                 z3="-0.683518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.460803"
                                 y3="-1.691225"
                                 z3="-1.136646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.326824"
                                 y3="2.776736"
                                 z3="0.473037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.775793"
                                 y3="-1.198417"
                                 z3="2.491756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.065819"
                                 y3="1.460213"
                                 z3="2.410349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.545667"
                                 y3="1.197082"
                                 z3="-2.792874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.419513"
                                 y3="-0.511883"
                                 z3="0.968622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.565822"
                                 y3="1.61882"
                                 z3="-1.928867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.436775"
                                 y3="-3.963115"
                                 z3="-1.467369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.58518"
                                 y3="4.550221"
                                 z3="-0.741323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.75431"
                                 y3="-3.495528"
                                 z3="2.180241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.711932"
                                 y3="3.982602"
                                 z3="-1.963152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.087335"
                                 y3="-4.885944"
                                 z3="0.192581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.026655"
                                 y3="1.041933"
                                 z3="-3.073576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.462805"
                                 y3="0.189856"
                                 z3="-1.196113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C23H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2454999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H18O/c24-23(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22/h1-17,24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,19,18,20,24,23,16,15,11,13,12,14,10,7,6,9,8,4,5,3,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(20,21)/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/rA:42OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s6;s8;s7s9;s4;s5;s4;s5;s8;s9;s11;s12;s13;s14;s17s19;s18s20;s15;s16s23;s6;s7;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.496879 0.000000 2.469330 1.545411 0.000000 2.448170 1.547274 2.584420 0.000000 2.412032 1.542663 2.526614 2.570893 0.000000 3.728642 2.588391 1.398403 2.995431 3.471124 0.000000 2.828470 2.554767 1.437218 3.865267 3.224361 2.444089 0.000000 4.882578 3.908603 2.470606 4.414531 4.683589 1.434752 2.843958 0.000000 5.074607 4.413360 2.870319 5.275402 5.102194 2.486476 2.461835 1.448113 0.000000 4.187616 3.849559 2.462022 5.019508 4.465564 2.831659 1.393084 2.477185 1.435069 0.000000 3.447119 2.596487 3.791762 1.415598 2.915875 4.083419 5.078037 5.503190 6.465455 6.252092 0.000000 3.740306 2.568433 2.990513 3.326606 1.417489 3.474427 3.731722 4.511388 5.046338 4.685907 3.439863 0.000000 3.087575 2.559936 3.066564 1.422666 3.888226 3.168319 4.274694 4.405408 5.323873 5.238818 2.438407 4.612269 0.000000 2.694945 2.570829 3.723415 3.489029 1.415691 4.825038 4.113874 6.006662 6.260839 5.406780 3.577189 2.441379 4.797970 0.000000 6.172690 5.096414 3.788000 5.304460 5.835111 2.508344 4.278257 1.434492 2.482447 3.784046 6.243422 5.465988 5.131571 7.214908 0.000000 6.466667 5.846852 4.303576 6.668353 6.485176 3.791092 3.783498 2.484591 1.433581 2.514092 7.844296 6.315751 6.620227 7.624769 2.839150 0.000000 4.603930 3.891464 4.964189 2.458741 4.328548 5.032044 6.301929 6.389707 7.484698 7.411292 1.413629 4.754779 2.814906 4.906514 6.919771 8.811313 0.000000 4.850322 3.870400 4.346566 4.581593 2.457417 4.817932 4.888441 5.725139 6.158930 5.758474 4.404593 1.411864 5.929680 2.822576 6.599270 7.324331 5.632781 0.000000 4.339211 3.867628 4.435811 2.465711 5.035959 4.325407 5.673913 5.475181 6.524893 6.578657 2.822929 5.663442 1.410708 5.856115 5.939682 7.742652 2.440984 6.893491 0.000000 4.098351 3.872379 4.878826 4.703751 2.455538 5.866749 5.182996 6.963354 7.185217 6.355372 4.517236 2.819018 6.078204 1.413941 8.106744 8.476049 5.766954 2.441503 7.056760 0.000000 4.973841 4.395611 5.232606 2.851819 5.218921 5.140625 6.559222 6.385845 7.518602 7.559429 2.452900 5.727621 2.447857 5.906806 6.792434 8.774218 1.412589 6.772449 1.414781 6.929853 0.000000 4.999895 4.387251 5.138183 5.157557 2.845104 5.871556 5.517318 6.851438 7.148931 6.516072 4.874011 2.450546 6.564948 2.453058 7.847280 8.350155 6.093682 1.414572 7.516261 1.413299 7.319569 0.000000 7.324633 6.345450 4.932552 6.662105 7.042930 3.782056 5.122040 2.461954 2.850005 4.284600 7.634026 6.626442 6.440899 8.390016 1.397278 2.452634 8.311777 7.669669 7.234563 9.234951 8.138618 8.923399 0.000000 7.451994 6.664357 5.141982 7.254366 7.324649 4.287632 4.922390 2.853094 2.460635 3.785379 8.346240 6.997639 7.093207 8.571455 2.453497 1.397370 9.170572 7.995274 8.048920 9.401279 9.044406 9.151266 1.431772 0.000000 4.109104 2.814531 2.167906 2.656592 3.656347 1.096315 3.445062 2.181112 3.472200 3.927931 3.517909 3.549587 2.766455 5.038139 2.726346 4.662431 4.270914 4.870979 3.681480 6.043408 4.347755 5.981621 4.117741 4.916779 0.000000 2.465750 2.704864 2.178438 4.156486 3.176443 3.422448 1.094149 3.937808 3.459433 2.169649 5.297352 3.947823 4.683628 3.696415 5.372217 4.680000 6.574814 4.958695 6.089500 4.757071 6.916932 5.308237 6.194836 5.905422 4.333692 0.000000 4.819685 4.716986 3.456909 5.980895 5.221589 3.928419 2.162644 3.469162 2.186709 1.096774 7.214605 5.481751 6.204628 5.982600 4.664535 2.744444 8.407161 6.423241 7.557181 6.851199 8.564287 7.055688 4.926253 4.135062 5.024695 2.506811 0.000000 3.677160 2.808959 4.084715 2.175563 2.509970 4.500107 5.261893 5.898827 6.776266 6.471084 1.094163 2.885680 3.433299 2.964010 6.694094 8.160176 2.174060 3.583209 3.917057 3.651381 3.440319 3.923587 8.062430 8.717465 4.033277 5.380206 7.383551 0.000000 4.151865 2.768842 2.733440 3.339154 2.180814 2.774183 3.628267 3.701030 4.420489 4.362467 3.592162 1.095456 4.425992 3.436296 4.498075 5.628755 4.787154 2.172289 5.444146 3.914381 5.600395 3.439382 5.664439 6.153646 2.763931 4.136422 5.262594 3.281109 0.000000 3.069257 2.751020 2.789317 2.186456 4.253959 2.884483 3.777642 3.905877 4.668244 4.587974 3.436268 5.008915 1.097446 5.203073 4.695897 5.902846 3.912101 6.391996 2.169202 6.547191 3.436780 7.060895 5.899685 6.423597 2.781219 4.248851 5.504494 4.345929 4.750970 0.000000 2.275245 2.751810 4.010224 3.600096 2.164382 5.238908 4.287351 6.439121 6.616924 5.642363 3.804386 3.426159 4.741943 1.092761 7.708675 7.996026 5.034068 3.915259 5.773803 2.186195 5.902305 3.447663 8.883325 9.011089 5.492581 3.689428 6.147567 3.387810 4.332129 5.086700 0.000000 0.991598 2.030580 2.725202 2.524241 3.273799 3.811014 3.116134 4.906674 5.133608 4.345852 3.673564 4.528752 2.671946 3.652555 6.131653 6.483023 4.617323 5.726545 3.865564 5.062556 4.702098 5.952973 7.264971 7.417718 4.149646 2.891906 4.987359 4.154853 4.783177 2.456119 3.162112 0.000000 6.400724 5.206482 4.128754 5.112140 5.938300 2.735316 4.914652 2.186871 3.473310 4.660569 5.879891 5.506595 4.886493 7.349282 1.096842 3.935991 6.378994 6.630663 5.481908 8.225708 6.206534 7.921257 2.168505 3.451163 2.493666 5.988013 5.618333 6.380013 4.486008 4.627385 7.872970 6.339212 0.000000 6.894704 6.453436 4.942534 7.420523 7.031111 4.668706 4.131642 3.474587 2.185938 2.744794 8.633100 6.931482 7.407987 8.047630 3.935892 1.096745 9.665365 7.863306 8.589001 8.859092 9.653658 8.783509 3.450822 2.169065 5.618482 4.848257 2.517840 8.904135 6.356187 6.639353 8.363869 6.930171 5.032733 0.000000 5.476043 4.768128 5.900772 3.446404 4.936912 5.959944 7.231366 7.308369 8.427826 8.357767 2.174567 5.229289 3.910711 5.357729 7.779726 9.748342 1.095824 5.881548 3.436118 6.002217 2.177930 6.245350 9.169348 10.074069 5.159571 7.466142 9.350202 2.496153 5.332466 5.007895 5.539218 5.577093 7.176186 10.613305 0.000000 5.838963 4.741359 5.007221 5.353860 3.446516 5.234291 5.552114 5.973771 6.451877 6.235888 5.121873 2.174038 6.641028 3.918462 6.665107 7.487781 6.242445 1.095913 7.542071 3.437183 7.373927 2.181026 7.647695 8.022969 5.224852 5.750171 6.897701 4.324193 2.494670 7.100898 5.011107 6.677334 6.651649 8.053181 6.415755 0.000000 5.076404 4.732421 5.094849 3.454499 6.012862 4.870688 6.235456 5.836130 6.859486 7.005981 3.918707 6.646663 2.174091 6.847960 6.168126 7.968054 3.436812 7.917341 1.095806 8.091058 2.181585 8.570701 7.362992 8.188401 4.272319 6.692085 7.952113 5.012848 6.354223 2.490658 6.702029 4.444201 5.702307 8.809911 4.345986 8.545528 0.000000 4.703216 4.744753 5.815878 5.539231 3.444557 6.881745 6.010263 7.979446 8.125794 7.195837 5.293089 3.915079 6.876013 2.175191 9.160017 9.406904 6.456057 3.437099 7.806052 1.096086 7.629244 2.179300 10.276907 10.389369 7.077167 5.439944 7.597175 4.423758 5.010433 7.348707 2.516199 5.642721 9.297428 9.722612 6.610588 4.346800 8.830331 0.000000 6.022679 5.491001 6.297768 3.947540 6.283463 6.120346 7.625264 7.299855 8.478678 8.587990 3.446503 6.743286 3.442026 6.923674 7.574972 9.685826 2.181557 7.728581 2.183046 7.892123 1.095723 8.261202 8.886090 9.866266 5.270527 7.995046 9.597907 4.345152 6.591303 4.341438 6.896776 5.700164 6.899646 10.591458 2.513517 8.279889 2.517565 8.549382 0.000000 6.058442 5.483180 6.198562 6.215469 3.941054 6.886685 6.516250 7.802466 8.065909 7.444740 5.828564 3.444246 7.629493 3.447237 8.745892 9.201457 6.969239 2.182668 8.534039 2.182689 8.250708 1.095955 9.771874 9.981212 6.980928 6.280366 7.920813 4.820507 4.344162 8.149585 4.356733 7.019881 8.811745 9.596932 6.999887 2.516227 9.600513 2.515732 9.148137 0.000000 8.294731 7.258667 5.908530 7.430741 7.943692 4.671239 6.192685 3.455991 3.945537 5.380197 8.313661 7.445425 7.141682 9.318441 2.166091 3.438660 8.868258 8.443687 7.784103 10.133037 8.631600 9.748965 1.095601 2.190257 4.822986 7.272355 6.004554 8.766217 6.429156 6.651898 9.842270 8.207718 2.501633 4.348338 9.677746 8.331046 7.839889 11.193592 9.286737 10.566189 0.000000 8.491352 7.743859 6.213866 8.347367 8.378729 5.383257 5.901586 3.948664 3.455160 4.677139 9.438656 8.019172 8.154475 9.603698 3.439467 2.166743 10.246556 8.957916 9.079272 10.397823 10.090432 10.112707 2.190582 1.095645 5.994084 6.836642 4.844831 9.804749 7.174841 7.455003 10.043872 8.443966 4.348346 2.503392 11.144930 8.928835 9.164588 11.374149 10.885703 10.904008 2.512653 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3264735 0.1794269 0.1391559</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 269 270 270 270 270 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 14309 LenP2D= 45512.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 4.30D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 267 267 269 269 269 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-960.828776163108</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.955939386356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127163223249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.143280983654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187341597297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.155381912349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012100928695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.168413943407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013032031058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.170571116966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002157173560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.170609005447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037888481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.170617917026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008911579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.170784302365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000166385340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.170784662658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000360293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.170784647900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.170784901139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.170784912066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.170784913057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.170784913163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.170784913208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-961.170784913</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.572038745285e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.003496297611e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.200716937765e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=741509953.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250474 IEndB=      250474 NGot=   939524096 MDV=   208640972</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640972 LenY=   208564355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.92382090e-02 5.09027381e-01 -3.55474139e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008507639 -0.002180819 0.023580530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002102323 0.000202003 -0.001119350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007274067 -0.000892595 0.008272111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004275816 -0.009973030 -0.002776494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003189433 0.005483523 -0.000154206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010724414 0.001561068 -0.011849072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014227138 -0.002161263 0.006036643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009652723 0.003947926 -0.013410513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010701476 -0.004131205 0.012691328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014992342 -0.000413198 -0.002985219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006577574 -0.006580407 -0.000890900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002711035 0.002180070 -0.004418674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005476506 0.003096037 0.003726319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003203446 0.004714826 0.010413846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015670263 0.000282170 0.002502066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007793175 -0.003196578 0.013825391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008491708 -0.002996153 -0.002979138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001985990 -0.003624568 -0.008821245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003440659 0.009480972 0.000601601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004631349 -0.004544153 0.005612216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004759184 0.008214874 -0.005688831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004201494 -0.010203200 -0.001067500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016110412 0.000284086 -0.004687116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010261605 0.003032728 -0.013247009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002260852 0.001667909 -0.002271854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000145967 0.000214174 0.000011320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002799295 -0.001363633 0.003986952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000589808 -0.001744837 0.000045545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002282213 0.001365305 -0.002730752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004003719 0.000537075 0.000893144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000968773 0.000516036 -0.001757171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002092810 0.009088533 -0.000188842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002850656 0.001416227 -0.004218122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003181538 -0.001309327 0.003975399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004044289 -0.000764241 -0.002081616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000896854 -0.002442330 -0.004391118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001919463 0.004387258 -0.000208584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002758585 -0.002297813 0.003586356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002259265 0.003543160 -0.002788830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001815803 -0.005131270 -0.000804827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001301649 0.001153828 -0.004536041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004825108 -0.000419166 0.000312257</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.023580530</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006086462</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179526388962</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179591284229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064895267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179591265472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179591521740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179591600650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179591604295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179591604344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179591604393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179591604464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-961.179591604</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.561033065002e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.957397655553e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.178301373235e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=741509953.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250474 IEndB=      250474 NGot=   939524096 MDV=   208640972</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640972 LenY=   208564355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                     <array dataType="xsd:string" dictRef="x:label" size="276">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="276">-18.763504 -9.977420 -9.921113 -9.916953 -9.916141 -9.915795 -9.912426 -9.912409 -9.911608 -9.911505 -9.910306 -9.907951 -9.907697 -9.906739 -9.906647 -9.906637 -9.905225 -9.905122 -9.902912 -9.902602 -9.901815 -9.901662 -9.900574 -9.896056 -0.932682 -0.796128 -0.783983 -0.772514 -0.749432 -0.714441 -0.698810 -0.680884 -0.676199 -0.669823 -0.667910 -0.650963 -0.610769 -0.565354 -0.557920 -0.546847 -0.544182 -0.537196 -0.536052 -0.511503 -0.478417 -0.462118 -0.460409 -0.454889 -0.442583 -0.428545 -0.414563 -0.404543 -0.399074 -0.394187 -0.391041 -0.386536 -0.378179 -0.374502 -0.372705 -0.369809 -0.366667 -0.356495 -0.347044 -0.334446 -0.329039 -0.319732 -0.315953 -0.308999 -0.303877 -0.303108 -0.296868 -0.289904 -0.285675 -0.278450 -0.256272 -0.240624 -0.232095 -0.224117 -0.220630 -0.218443 -0.212439 -0.195040 -0.071247 -0.050707 -0.045903 -0.043353 -0.034715 -0.028737 -0.009802 0.039445 0.059489 0.078567 0.090771 0.096653 0.100302 0.104100 0.109547 0.117949 0.122499 0.129782 0.131676 0.132362 0.135012 0.136859 0.137970 0.146547 0.151291 0.157659 0.163674 0.166968 0.178233 0.180183 0.189347 0.192818 0.197329 0.205857 0.213234 0.220817 0.224033 0.232359 0.239355 0.241270 0.249805 0.251000 0.259624 0.261618 0.266143 0.269473 0.274061 0.278197 0.284090 0.291349 0.302239 0.304686 0.309686 0.315390 0.319155 0.330872 0.339322 0.339886 0.346058 0.347549 0.352640 0.355008 0.358414 0.358962 0.362482 0.369603 0.372444 0.375610 0.376154 0.379228 0.382141 0.384827 0.391574 0.396469 0.401552 0.405724 0.406862 0.407610 0.413648 0.423579 0.427963 0.433253 0.435315 0.436229 0.442441 0.448727 0.457391 0.467573 0.471829 0.478619 0.488264 0.496163 0.497958 0.514319 0.519892 0.526184 0.534318 0.543017 0.556411 0.571164 0.575179 0.584306 0.590468 0.599159 0.601533 0.614100 0.621592 0.623647 0.633948 0.637295 0.646120 0.653703 0.661973 0.671144 0.680538 0.691323 0.709590 0.720963 0.724747 0.736151 0.747819 0.771651 0.781567 0.796338 0.816595 0.839282 0.868531 0.884202 0.890402 0.904112 0.915932 0.924816 0.927925 0.938065 0.942121 0.950205 0.961806 0.972708 0.992573 0.998245 1.022283 1.024346 1.037089 1.048431 1.060427 1.066835 1.078634 1.096364 1.117792 1.139532 1.145694 1.162016 1.173884 1.180920 1.199718 1.238088 1.241902 1.268749 1.291929 1.295772 1.330613 1.363886 1.375424 1.410085 1.448818 1.478602 1.499326 1.511425 1.529741 1.807214 22.267760 22.357689 22.391560 22.485078 22.551090 22.561784 22.563823 22.569795 22.573659 22.585253 22.622558 22.650433 22.671789 22.682489 22.686505 22.694753 22.704045 22.753787 22.768949 22.773203 22.778469 22.789730 22.806676 41.575233</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="276">29.117134 15.958520 15.954196 15.953480 15.953420 15.953753 15.954672 15.954430 15.955502 15.954710 15.955640 15.955723 15.955566 15.954443 15.954845 15.954027 15.953772 15.952701 15.955640 15.956024 15.953979 15.955881 15.954071 15.954348 2.463999 1.498611 1.518959 1.495779 1.529438 1.597004 1.604767 1.595051 1.633554 1.626011 1.645960 1.646603 1.665102 1.505076 1.442348 1.506388 1.470368 1.393807 1.489201 1.516674 1.132650 1.217156 1.141771 1.283016 1.311944 1.461979 1.372204 1.373764 1.253607 1.347383 1.340066 1.355972 1.214457 1.404981 1.361618 1.288489 1.245539 1.369064 0.970234 1.205288 1.335943 1.193934 1.231280 1.440073 1.478040 1.477609 1.309030 1.407816 1.260142 1.724490 1.103342 1.623105 1.142053 1.305078 1.154488 1.724049 1.339805 1.229016 1.401766 1.467103 1.394180 1.445115 1.451974 1.434924 1.408391 1.666520 1.487085 1.787834 1.362884 1.301998 1.301427 1.251343 1.141763 1.214349 1.560929 1.215828 1.192147 1.396885 1.200455 1.222692 1.235443 1.234371 1.276573 1.322654 1.627793 1.356578 1.385675 1.388522 1.607465 1.722972 1.519120 1.618334 1.083031 1.035651 1.053013 1.065925 1.102228 1.290481 1.172780 1.270869 1.295719 1.455918 1.268638 1.478014 1.525244 1.393174 1.372462 1.529893 1.479485 1.436958 1.589631 1.721868 1.596715 1.513665 1.482343 1.602016 1.810508 1.543937 1.701742 1.803745 1.906255 1.736009 1.646749 1.613606 1.433815 1.732467 1.935096 1.502174 1.688544 1.707734 1.708241 1.645408 1.893498 1.731709 1.685026 1.965974 1.851731 1.993316 2.068479 1.945126 2.105556 2.084777 2.044822 1.867822 1.826181 1.994399 2.122980 2.005201 2.051154 1.945692 2.170642 2.143664 1.881081 1.843014 1.835798 1.883996 1.899053 2.118597 2.478139 2.115086 2.056581 2.280957 2.143998 2.185734 2.853370 2.517580 2.503781 2.569313 2.743108 2.504210 1.930858 2.364297 2.409887 2.491833 2.685067 2.570613 2.606437 2.410778 2.362186 2.318047 2.068687 2.242474 2.356503 2.580467 2.693223 2.746010 2.766470 2.774007 2.852885 2.963373 2.915353 2.927260 2.874722 2.826335 2.932327 2.896566 2.912312 2.928067 2.977592 2.957338 2.837964 2.995905 3.015226 3.078629 3.041206 2.784042 2.719590 2.675873 2.717701 2.621590 2.793069 2.632724 2.582914 2.799725 2.780153 2.867936 2.726405 2.853284 2.826309 2.905873 2.827210 3.394107 2.911865 2.978363 2.966584 2.961404 2.947093 5.171121 57.410302 57.407597 57.406325 57.406910 57.408384 57.410482 57.406584 57.400371 57.409592 57.405049 57.404511 57.400545 57.401771 57.400132 57.398260 57.399256 57.403791 57.396710 57.387082 57.401012 57.381432 57.383099 57.384361 105.843723</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.561033065002D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4770S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T03:47:28.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">-0.469391 -0.078523 0.389372 0.375155 0.316049 -0.615907 -0.410297 0.350190 0.360226 -0.424710 -0.384796 -0.356742 -0.396067 -0.387669 -0.429603 -0.410023 -0.258502 -0.260190 -0.260082 -0.228467 -0.245320 -0.243598 -0.250276 -0.246850 0.275156 0.282141 0.239201 0.265919 0.249951 0.271480 0.292567 0.352549 0.244903 0.242540 0.232129 0.229225 0.233495 0.228956 0.234450 0.229199 0.231182 0.230979</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-9.91580 -9.91243 -9.91241 -9.91161 -9.91151 -9.91031 -9.90795 -9.90770 -9.90674 -9.90665 -9.90664 -9.90522 -9.90512 -9.90291 -9.90260 -9.90181 -9.90166 -9.90057 -9.89606 -0.93268 -0.79613 -0.78398 -0.77251 -0.74943 -0.71444 -0.69881 -0.68088 -0.67620 -0.66982 -0.66791 -0.65096 -0.61077 -0.56535 -0.55792 -0.54685 -0.54418 -0.53720 -0.53605 -0.51150 -0.47842 -0.46212 -0.46041 -0.45489 -0.44258 -0.42854 -0.41456 -0.40454 -0.39907 -0.39419 -0.39104 -0.38654 -0.37818 -0.37450 -0.37270 -0.36981 -0.36667 -0.35650 -0.34704 -0.33445 -0.32904 -0.31973 -0.31595 -0.30900 -0.30388 -0.30311 -0.29687 -0.28990 -0.28567 -0.27845 -0.25627 -0.24062 -0.23210 -0.22412 -0.22063 -0.21844 -0.21244 -0.19504</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.07125 -0.05071 -0.04590 -0.04335 -0.03472 -0.02874 -0.00980 0.03945 0.05949 0.07857 0.09077 0.09665 0.10030 0.10410 0.10955 0.11795 0.12250 0.12978 0.13168 0.13236 0.13501 0.13686 0.13797 0.14655 0.15129 0.15766 0.16367 0.16697 0.17823 0.18018 0.18935 0.19282 0.19733 0.20586 0.21323 0.22082 0.22403 0.23236 0.23936 0.24127 0.24980 0.25100 0.25962 0.26162 0.26614 0.26947 0.27406 0.27820 0.28409 0.29135 0.30224 0.30469 0.30969 0.31539 0.31915 0.33087 0.33932 0.33989 0.34606 0.34755 0.35264 0.35501 0.35841 0.35896 0.36248 0.36960 0.37244 0.37561 0.37615 0.37923 0.38214 0.38483 0.39157 0.39647 0.40155 0.40572 0.40686 0.40761 0.41365 0.42358 0.42796 0.43325 0.43531 0.43623 0.44244 0.44873 0.45739 0.46757 0.47183 0.47862 0.48826 0.49616 0.49796 0.51432 0.51989 0.52618 0.53432 0.54302 0.55641 0.57116 0.57518 0.58431 0.59047 0.59916 0.60153 0.61410 0.62159 0.62365 0.63395 0.63729 0.64612 0.65370 0.66197 0.67114 0.68054 0.69132 0.70959 0.72096 0.72475 0.73615 0.74782 0.77165 0.78157 0.79634 0.81660 0.83928 0.86853 0.88420 0.89040 0.90411 0.91593 0.92482 0.92792 0.93807 0.94212 0.95020 0.96181 0.97271 0.99257 0.99825 1.02228 1.02435 1.03709 1.04843 1.06043 1.06684 1.07863 1.09636 1.11779 1.13953 1.14569 1.16202 1.17388 1.18092 1.19972 1.23809 1.24190 1.26875 1.29193 1.29577 1.33061 1.36389 1.37542 1.41009 1.44882 1.47860 1.49933 1.51143 1.52974 1.80721 22.26776 22.35769 22.39156 22.48508 22.55109 22.56178 22.56382 22.56980 22.57366 22.58525 22.62256 22.65043 22.67179 22.68249 22.68651 22.69475 22.70404 22.75379 22.76895 22.77320 22.77847 22.78973 22.80668 41.57523</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="276">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        id="a33"
                        x3="-2.54566712"
                        y3="1.1970816"
                        z3="-2.79287405"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.4195128"
                        y3="-0.51188283"
                        z3="0.96862158"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.56582155"
                        y3="1.61881973"
                        z3="-1.9288669"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.43677451"
                        y3="-3.96311478"
                        z3="-1.46736907"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.58518018"
                        y3="4.55022099"
                        z3="-0.74132321"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.7543099"
                        y3="-3.49552788"
                        z3="2.18024141"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.71193218"
                        y3="3.98260199"
                        z3="-1.96315226"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.08733511"
                        y3="-4.88594399"
                        z3="0.19258107"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.02665526"
                        y3="1.04193257"
                        z3="-3.0735758"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.46280462"
                        y3="0.18985621"
                        z3="-1.19611314"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.2454999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H18O/c24-23(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22/h1-17,24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,19,18,20,24,23,16,15,11,13,12,14,10,7,6,9,8,4,5,3,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(20,21)/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/rA:42OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s6;s8;s7s9;s4;s5;s4;s5;s8;s9;s11;s12;s13;s14;s17s19;s18s20;s15;s16s23;s6;s7;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275726</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H18O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.27025"
                        y3="0.49644"
                        z3="2.29801"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.00025"
                        y3="0.13907"
                        z3="0.86972"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.52907"
                        y3="0.12772"
                        z3="0.64753"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.73991"
                        y3="1.17847"
                        z3="-0.00585"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.5636"
                        y3="-1.28708"
                        z3="0.70087"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.12705"
                        y3="0.50872"
                        z3="-0.55779"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.35766"
                        y3="-0.36965"
                        z3="1.71133"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.54727"
                        y3="0.42914"
                        z3="-0.74527"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.37602"
                        y3="-0.06273"
                        z3="0.33559"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.73959"
                        y3="-0.45844"
                        z3="1.55943"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.9378"
                        y3="0.87264"
                        z3="-0.69538"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.18968"
                        y3="-2.07666"
                        z3="-0.41539"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.26509"
                        y3="2.51925"
                        z3="-0.03465"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.49526"
                        y3="-1.80921"
                        z3="1.63015"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.17306"
                        y3="0.82397"
                        z3="-1.9742"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.79516"
                        y3="-0.13925"
                        z3="0.14754"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.64196"
                        y3="1.87646"
                        z3="-1.39884"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.73821"
                        y3="-3.36439"
                        z3="-0.60037"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.96929"
                        y3="3.5240"
                        z3="-0.73085"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.0389"
                        y3="-3.10184"
                        z3="1.44907"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.16387"
                        y3="3.20554"
                        z3="-1.41872"/>
                  <atom elementType="C"
                        id="a22"
                        x3="2.66594"
                        y3="-3.88397"
                        z3="0.33257"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.55888"
                        y3="0.73789"
                        z3="-2.13066"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-5.37734"
                        y3="0.25241"
                        z3="-1.06089"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.51202"
                        y3="0.88398"
                        z3="-1.38412"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.87283"
                        y3="-0.67288"
                        z3="2.64414"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.3602"
                        y3="-0.8383"
                        z3="2.38008"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.32258"
                        y3="-0.15156"
                        z3="-0.68352"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.4608"
                        y3="-1.69123"
                        z3="-1.13665"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.32682"
                        y3="2.77674"
                        z3="0.47304"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.77579"
                        y3="-1.19842"
                        z3="2.49176"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.06582"
                        y3="1.46021"
                        z3="2.41035"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.54567"
                        y3="1.19708"
                        z3="-2.79287"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.41951"
                        y3="-0.51188"
                        z3="0.96862"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.56582"
                        y3="1.61882"
                        z3="-1.92887"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.43678"
                        y3="-3.96312"
                        z3="-1.46737"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.58518"
                        y3="4.55022"
                        z3="-0.74132"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.75431"
                        y3="-3.49553"
                        z3="2.18024"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.71193"
                        y3="3.9826"
                        z3="-1.96315"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.08733"
                        y3="-4.88594"
                        z3="0.19258"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.02665"
                        y3="1.04193"
                        z3="-3.07358"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.46281"
                        y3="0.18986"
                        z3="-1.19611"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a24 a42" order="S"/>
               </bondArray>
               <formula concise="C23H18O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.2454999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H18O/c24-23(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22/h1-17,24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,19,18,20,24,23,16,15,11,13,12,14,10,7,6,9,8,4,5,3,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(20,21)/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/rA:42OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s6;s8;s7s9;s4;s5;s4;s5;s8;s9;s11;s12;s13;s14;s17s19;s18s20;s15;s16s23;s6;s7;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30564.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000275726-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000275726</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000318 0.000059 0.062225 0.018823</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.702911e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1861.8133861015</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">648</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">276</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.270251"
                                 y3="0.496441"
                                 z3="2.298014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.000246"
                                 y3="0.139074"
                                 z3="0.869717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.529068"
                                 y3="0.127719"
                                 z3="0.647533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.739905"
                                 y3="1.17847"
                                 z3="-0.005851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.563602"
                                 y3="-1.287084"
                                 z3="0.700867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.127046"
                                 y3="0.508718"
                                 z3="-0.557785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.357662"
                                 y3="-0.369648"
                                 z3="1.711325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.547267"
                                 y3="0.429144"
                                 z3="-0.745272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.376023"
                                 y3="-0.062725"
                                 z3="0.335589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.739591"
                                 y3="-0.458438"
                                 z3="1.559431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.937796"
                                 y3="0.872643"
                                 z3="-0.695378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.18968"
                                 y3="-2.076655"
                                 z3="-0.415392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.265091"
                                 y3="2.519253"
                                 z3="-0.03465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.495262"
                                 y3="-1.809213"
                                 z3="1.630154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.173061"
                                 y3="0.823972"
                                 z3="-1.974199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.795156"
                                 y3="-0.139247"
                                 z3="0.147543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.641957"
                                 y3="1.876457"
                                 z3="-1.398842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.738214"
                                 y3="-3.364386"
                                 z3="-0.600372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.969291"
                                 y3="3.523995"
                                 z3="-0.73085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.038902"
                                 y3="-3.101843"
                                 z3="1.449072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.163874"
                                 y3="3.205536"
                                 z3="-1.418716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.665935"
                                 y3="-3.883974"
                                 z3="0.332568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.55888"
                                 y3="0.737885"
                                 z3="-2.130663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.377338"
                                 y3="0.252414"
                                 z3="-1.060889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.512016"
                                 y3="0.883983"
                                 z3="-1.384115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.872833"
                                 y3="-0.67288"
                                 z3="2.644144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.360202"
                                 y3="-0.838301"
                                 z3="2.380076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.322582"
                                 y3="-0.15156"
                                 z3="-0.683518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.460803"
                                 y3="-1.691225"
                                 z3="-1.136646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.326824"
                                 y3="2.776736"
                                 z3="0.473037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.775793"
                                 y3="-1.198417"
                                 z3="2.491756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.065819"
                                 y3="1.460213"
                                 z3="2.410349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.545667"
                                 y3="1.197082"
                                 z3="-2.792874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.419513"
                                 y3="-0.511883"
                                 z3="0.968622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.565822"
                                 y3="1.61882"
                                 z3="-1.928867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.436775"
                                 y3="-3.963115"
                                 z3="-1.467369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.58518"
                                 y3="4.550221"
                                 z3="-0.741323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.75431"
                                 y3="-3.495528"
                                 z3="2.180241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.711932"
                                 y3="3.982602"
                                 z3="-1.963152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.087335"
                                 y3="-4.885944"
                                 z3="0.192581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.026655"
                                 y3="1.041933"
                                 z3="-3.073576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.462805"
                                 y3="0.189856"
                                 z3="-1.196113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C23H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2454999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H18O/c24-23(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22/h1-17,24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,19,18,20,24,23,16,15,11,13,12,14,10,7,6,9,8,4,5,3,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(20,21)/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/rA:42OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s6;s8;s7s9;s4;s5;s4;s5;s8;s9;s11;s12;s13;s14;s17s19;s18s20;s15;s16s23;s6;s7;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 1.496879 0.000000 2.469330 1.545411 0.000000 2.448169 1.547275 2.584420 0.000000 2.412031 1.542662 2.526614 2.570893 0.000000 3.728642 2.588391 1.398402 2.995431 3.471123 0.000000 2.828470 2.554767 1.437218 3.865266 3.224360 2.444089 0.000000 4.882577 3.908603 2.470605 4.414530 4.683588 1.434751 2.843958 0.000000 5.074607 4.413360 2.870319 5.275402 5.102193 2.486476 2.461835 1.448113 0.000000 4.187616 3.849559 2.462022 5.019508 4.465563 2.831660 1.393084 2.477185 1.435069 0.000000 3.447119 2.596487 3.791763 1.415599 2.915876 4.083419 5.078038 5.503190 6.465456 6.252093 0.000000 3.740306 2.568432 2.990513 3.326606 1.417489 3.474428 3.731722 4.511388 5.046338 4.685907 3.439863 0.000000 3.087575 2.559936 3.066564 1.422665 3.888225 3.168318 4.274694 4.405407 5.323873 5.238818 2.438407 4.612269 0.000000 2.694945 2.570829 3.723415 3.489029 1.415692 4.825038 4.113874 6.006662 6.260839 5.406781 3.577190 2.441378 4.797969 0.000000 6.172690 5.096414 3.788000 5.304460 5.835110 2.508344 4.278258 1.434493 2.482448 3.784047 6.243423 5.465988 5.131571 7.214909 0.000000 6.466667 5.846852 4.303576 6.668353 6.485175 3.791092 3.783499 2.484591 1.433581 2.514092 7.844296 6.315751 6.620227 7.624770 2.839150 0.000000 4.603931 3.891465 4.964190 2.458742 4.328548 5.032045 6.301930 6.389708 7.484699 7.411293 1.413629 4.754780 2.814906 4.906515 6.919771 8.811313 0.000000 4.850321 3.870399 4.346566 4.581593 2.457417 4.817931 4.888440 5.725139 6.158929 5.758474 4.404593 1.411863 5.929679 2.822575 6.599270 7.324331 5.632781 0.000000 4.339212 3.867629 4.435812 2.465711 5.035959 4.325407 5.673913 5.475181 6.524893 6.578657 2.822929 5.663443 1.410709 5.856116 5.939682 7.742652 2.440985 6.893491 0.000000 4.098350 3.872378 4.878826 4.703751 2.455539 5.866749 5.182995 6.963354 7.185217 6.355372 4.517237 2.819017 6.078203 1.413940 8.106744 8.476050 5.766954 2.441503 7.056760 0.000000 4.973840 4.395612 5.232606 2.851819 5.218921 5.140625 6.559221 6.385845 7.518602 7.559429 2.452900 5.727621 2.447856 5.906806 6.792434 8.774218 1.412590 6.772449 1.414781 6.929853 0.000000 4.999895 4.387250 5.138183 5.157557 2.845105 5.871557 5.517317 6.851438 7.148931 6.516073 4.874011 2.450546 6.564947 2.453058 7.847280 8.350155 6.093682 1.414572 7.516261 1.413299 7.319569 0.000000 7.324633 6.345450 4.932551 6.662104 7.042929 3.782056 5.122040 2.461954 2.850005 4.284600 7.634026 6.626442 6.440899 8.390016 1.397278 2.452633 8.311777 7.669668 7.234563 9.234950 8.138618 8.923398 0.000000 7.451994 6.664358 5.141982 7.254366 7.324649 4.287632 4.922390 2.853095 2.460635 3.785379 8.346241 6.997639 7.093207 8.571455 2.453498 1.397370 9.170573 7.995274 8.048921 9.401279 9.044406 9.151266 1.431772 0.000000 4.109104 2.814531 2.167907 2.656592 3.656347 1.096315 3.445063 2.181111 3.472200 3.927932 3.517910 3.549587 2.766455 5.038139 2.726346 4.662431 4.270915 4.870978 3.681481 6.043408 4.347755 5.981621 4.117740 4.916779 0.000000 2.465751 2.704863 2.178437 4.156485 3.176443 3.422448 1.094148 3.937807 3.459433 2.169648 5.297352 3.947823 4.683628 3.696416 5.372216 4.680000 6.574814 4.958695 6.089500 4.757071 6.916932 5.308238 6.194835 5.905422 4.333691 0.000000 4.819685 4.716986 3.456909 5.980895 5.221589 3.928419 2.162644 3.469161 2.186709 1.096774 7.214605 5.481750 6.204628 5.982601 4.664535 2.744444 8.407161 6.423241 7.557181 6.851199 8.564287 7.055688 4.926252 4.135062 5.024695 2.506811 0.000000 3.677159 2.808959 4.084716 2.175564 2.509970 4.500107 5.261893 5.898827 6.776266 6.471085 1.094163 2.885681 3.433299 2.964009 6.694094 8.160177 2.174061 3.583209 3.917058 3.651381 3.440319 3.923586 8.062430 8.717466 4.033277 5.380206 7.383551 0.000000 4.151864 2.768842 2.733440 3.339154 2.180814 2.774183 3.628267 3.701030 4.420489 4.362467 3.592162 1.095457 4.425991 3.436296 4.498075 5.628755 4.787154 2.172288 5.444146 3.914381 5.600395 3.439381 5.664438 6.153646 2.763931 4.136422 5.262594 3.281108 0.000000 3.069257 2.751020 2.789317 2.186455 4.253958 2.884482 3.777642 3.905876 4.668244 4.587974 3.436268 5.008915 1.097446 5.203073 4.695897 5.902845 3.912102 6.391996 2.169202 6.547190 3.436779 7.060894 5.899684 6.423597 2.781219 4.248851 5.504494 4.345929 4.750969 0.000000 2.275244 2.751810 4.010225 3.600097 2.164383 5.238909 4.287351 6.439121 6.616925 5.642363 3.804387 3.426159 4.741942 1.092761 7.708675 7.996027 5.034068 3.915258 5.773804 2.186195 5.902305 3.447663 8.883324 9.011090 5.492582 3.689429 6.147568 3.387809 4.332129 5.086700 0.000000 0.991599 2.030580 2.725202 2.524241 3.273799 3.811013 3.116133 4.906673 5.133608 4.345852 3.673565 4.528751 2.671946 3.652555 6.131653 6.483023 4.617324 5.726544 3.865565 5.062555 4.702098 5.952972 7.264970 7.417718 4.149646 2.891906 4.987359 4.154853 4.783177 2.456120 3.162112 0.000000 6.400724 5.206482 4.128754 5.112140 5.938299 2.735316 4.914652 2.186871 3.473310 4.660570 5.879891 5.506595 4.886493 7.349282 1.096842 3.935991 6.378994 6.630663 5.481908 8.225708 6.206533 7.921257 2.168505 3.451164 2.493666 5.988013 5.618333 6.380013 4.486008 4.627384 7.872971 6.339211 0.000000 6.894704 6.453436 4.942534 7.420523 7.031111 4.668706 4.131643 3.474588 2.185938 2.744794 8.633100 6.931482 7.407987 8.047630 3.935893 1.096745 9.665366 7.863305 8.589001 8.859092 9.653658 8.783509 3.450823 2.169065 5.618482 4.848257 2.517839 8.904135 6.356187 6.639353 8.363869 6.930171 5.032733 0.000000 5.476043 4.768129 5.900773 3.446405 4.936912 5.959944 7.231367 7.308369 8.427826 8.357768 2.174568 5.229290 3.910711 5.357729 7.779727 9.748343 1.095824 5.881548 3.436118 6.002218 2.177930 6.245350 9.169349 10.074070 5.159572 7.466143 9.350203 2.496154 5.332466 5.007895 5.539218 5.577094 7.176186 10.613305 0.000000 5.838962 4.741359 5.007222 5.353860 3.446516 5.234292 5.552115 5.973772 6.451878 6.235889 5.121874 2.174038 6.641028 3.918461 6.665108 7.487781 6.242445 1.095913 7.542072 3.437183 7.373927 2.181025 7.647695 8.022970 5.224852 5.750172 6.897701 4.324193 2.494671 7.100898 5.011107 6.677334 6.651649 8.053182 6.415755 0.000000 5.076404 4.732422 5.094849 3.454499 6.012862 4.870688 6.235456 5.836130 6.859486 7.005982 3.918707 6.646664 2.174092 6.847960 6.168126 7.968054 3.436812 7.917341 1.095806 8.091058 2.181585 8.570701 7.362992 8.188402 4.272319 6.692085 7.952113 5.012849 6.354223 2.490658 6.702029 4.444201 5.702307 8.809911 4.345987 8.545528 0.000000 4.703216 4.744752 5.815878 5.539231 3.444557 6.881745 6.010263 7.979445 8.125794 7.195837 5.293090 3.915078 6.876012 2.175191 9.160018 9.406904 6.456058 3.437099 7.806052 1.096086 7.629244 2.179299 10.276906 10.389369 7.077167 5.439945 7.597175 4.423757 5.010433 7.348707 2.516199 5.642721 9.297428 9.722612 6.610588 4.346799 8.830331 0.000000 6.022679 5.491001 6.297768 3.947540 6.283463 6.120346 7.625264 7.299854 8.478678 8.587990 3.446503 6.743286 3.442026 6.923674 7.574972 9.685826 2.181557 7.728581 2.183045 7.892123 1.095723 8.261202 8.886089 9.866266 5.270528 7.995046 9.597907 4.345153 6.591302 4.341438 6.896776 5.700164 6.899645 10.591458 2.513517 8.279889 2.517565 8.549382 0.000000 6.058441 5.483180 6.198562 6.215469 3.941054 6.886685 6.516250 7.802466 8.065909 7.444740 5.828564 3.444246 7.629492 3.447237 8.745892 9.201458 6.969240 2.182668 8.534039 2.182689 8.250708 1.095955 9.771874 9.981212 6.980928 6.280366 7.920813 4.820506 4.344162 8.149585 4.356733 7.019881 8.811745 9.596932 6.999887 2.516226 9.600513 2.515731 9.148137 0.000000 8.294731 7.258667 5.908530 7.430741 7.943691 4.671239 6.192685 3.455991 3.945537 5.380198 8.313661 7.445425 7.141681 9.318441 2.166090 3.438660 8.868258 8.443686 7.784103 10.133037 8.631599 9.748965 1.095602 2.190257 4.822986 7.272355 6.004554 8.766217 6.429156 6.651898 9.842270 8.207718 2.501633 4.348338 9.677746 8.331046 7.839888 11.193592 9.286737 10.566189 0.000000 8.491353 7.743860 6.213866 8.347367 8.378729 5.383257 5.901587 3.948665 3.455160 4.677139 9.438656 8.019172 8.154475 9.603699 3.439467 2.166743 10.246557 8.957916 9.079273 10.397823 10.090432 10.112707 2.190582 1.095645 5.994084 6.836642 4.844830 9.804750 7.174841 7.455003 10.043872 8.443966 4.348347 2.503392 11.144931 8.928836 9.164588 11.374149 10.885704 10.904008 2.512654 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H18O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.438555"
                                 y3="-0.139278"
                                 z3="2.218549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.044033"
                                 y3="-0.033274"
                                 z3="0.778493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.490584"
                                 y3="-0.185292"
                                 z3="0.677803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.560445"
                                 y3="1.332175"
                                 z3="0.26573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.734092"
                                 y3="-1.226531"
                                 z3="0.085843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.262425"
                                 y3="0.488094"
                                 z3="-0.274217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.131218"
                                 y3="-1.121017"
                                 z3="1.560753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.677944"
                                 y3="0.276294"
                                 z3="-0.373997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.317342"
                                 y3="-0.660032"
                                 z3="0.526833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.503792"
                                 y3="-1.347896"
                                 z3="1.488293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.695757"
                                 y3="1.446419"
                                 z3="-0.572085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.319843"
                                 y3="-1.642209"
                                 z3="-1.20446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.943969"
                                 y3="2.524377"
                                 z3="0.737522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.818423"
                                 y3="-1.89218"
                                 z3="0.706587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.481488"
                                 y3="0.966532"
                                 z3="-1.341292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.732181"
                                 y3="-0.868648"
                                 z3="0.427508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.201001"
                                 y3="2.71621"
                                 z3="-0.933617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.978489"
                                 y3="-2.703161"
                                 z3="-1.86319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.449998"
                                 y3="3.792613"
                                 z3="0.383104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.473218"
                                 y3="-2.95969"
                                 z3="0.050162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.583598"
                                 y3="3.894063"
                                 z3="-0.457292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.059082"
                                 y3="-3.368217"
                                 z3="-1.237864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.858726"
                                 y3="0.743149"
                                 z3="-1.416808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.489936"
                                 y3="-0.182058"
                                 z3="-0.52488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.791843"
                                 y3="1.200586"
                                 z3="-0.961833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.511212"
                                 y3="-1.646855"
                                 z3="2.293042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.980052"
                                 y3="-2.063561"
                                 z3="2.169404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.187295"
                                 y3="0.542215"
                                 z3="-0.943567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.474678"
                                 y3="-1.144855"
                                 z3="-1.692683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.049013"
                                 y3="2.462435"
                                 z3="1.369665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.130038"
                                 y3="-1.571211"
                                 z3="1.703583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.146061"
                                 y3="0.692552"
                                 z3="2.672172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.997575"
                                 y3="1.676202"
                                 z3="-2.023391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.212866"
                                 y3="-1.578252"
                                 z3="1.1118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.079152"
                                 y3="2.783441"
                                 z3="-1.58566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.644303"
                                 y3="-3.01403"
                                 z3="-2.859536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.95907"
                                 y3="4.698334"
                                 z3="0.756534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.307128"
                                 y3="-3.469948"
                                 z3="0.545778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.977648"
                                 y3="4.877401"
                                 z3="-0.737256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.566687"
                                 y3="-4.195813"
                                 z3="-1.746333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.463158"
                                 y3="1.275524"
                                 z3="-2.159494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.570682"
                                 y3="-0.348254"
                                 z3="-0.594195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a34" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a37" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a24 a42" order="S"/>
                        </bondArray>
                        <formula concise="C23H18O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2454999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H18O/c24-23(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22/h1-17,24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,19,18,20,24,23,16,15,11,13,12,14,10,7,6,9,8,4,5,3,2,1/E:(1,2)(3,4,5,6)(11,12,13,14)(20,21)/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/rA:42OCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s6;s8;s7s9;s4;s5;s4;s5;s8;s9;s11;s12;s13;s14;s17s19;s18s20;s15;s16s23;s6;s7;s10;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3264735 0.1794269 0.1391559</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 14309 LenP2D= 45512.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 276 RedAO= T EigKep= 4.30D-04 NBF= 276</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 268 268 268 268 268 MxSgAt= 42 MxSgA2= 42.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-960.860748536434</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.971172198337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110423661903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.141094267802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169922069465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-960.879708853343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.261385414459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.151957503766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272248650424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179493141485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027535637718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179660691407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167549922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179677551925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016860518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179564848711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000112703213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179564214165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000634546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179565592342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001378177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179565795921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000203579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179565849727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179565852665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179565852772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179565852771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-961.179565852838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-961.179565853</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.561034562088e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.957397777846e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.178301369683e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=741510409.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      250930 IEndB=      250930 NGot=   939524096 MDV=   208640516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208640516 LenY=   208563899</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  38226 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523396 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=741271940.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 6.91D+02 1.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.24D+02 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 5.87D-01 6.27D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.76D-04 1.29D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">97 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 8.13D-08 3.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 7.90D-12 2.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.38D-15 3.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 618 with 129 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 250.33 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">317.687 -14.306 240.072 7.870 -18.513 193.233</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">581.331 -42.602 442.557 35.108 -68.972 422.183</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5287.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T04:09:39.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-18.76349 -9.97742 -9.92110 -9.91696 -9.91615 -9.91580 -9.91242 -9.91240 -9.91160 -9.91149 -9.91030 -9.90795 -9.90770 -9.90674 -9.90665 -9.90663 -9.90523 -9.90514 -9.90291 -9.90260 -9.90182 -9.90166 -9.90057 -9.89605 -0.93268 -0.79613 -0.78398 -0.77251 -0.74943 -0.71444 -0.69882 -0.68088 -0.67620 -0.66982 -0.66791 -0.65097 -0.61077 -0.56536 -0.55792 -0.54685 -0.54418 -0.53720 -0.53605 -0.51150 -0.47841 -0.46212 -0.46041 -0.45489 -0.44258 -0.42854 -0.41456 -0.40454 -0.39908 -0.39419 -0.39104 -0.38654 -0.37818 -0.37450 -0.37271 -0.36981 -0.36667 -0.35650 -0.34705 -0.33444 -0.32904 -0.31973 -0.31595 -0.30900 -0.30387 -0.30311 -0.29687 -0.28991 -0.28568 -0.27845 -0.25628 -0.24062 -0.23209 -0.22412 -0.22063 -0.21844 -0.21244 -0.19505</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="194">-0.07125 -0.05070 -0.04590 -0.04335 -0.03472 -0.02873 -0.00981 0.03944 0.05949 0.07856 0.09077 0.09665 0.10030 0.10409 0.10953 0.11794 0.12250 0.12979 0.13167 0.13236 0.13501 0.13685 0.13797 0.14655 0.15130 0.15765 0.16367 0.16697 0.17824 0.18018 0.18933 0.19282 0.19731 0.20585 0.21324 0.22080 0.22402 0.23234 0.23935 0.24127 0.24980 0.25100 0.25962 0.26158 0.26613 0.26945 0.27405 0.27818 0.28412 0.29132 0.30226 0.30465 0.30968 0.31539 0.31916 0.33089 0.33935 0.33989 0.34607 0.34756 0.35267 0.35501 0.35842 0.35895 0.36249 0.36959 0.37243 0.37561 0.37614 0.37922 0.38214 0.38482 0.39159 0.39647 0.40156 0.40574 0.40686 0.40762 0.41368 0.42358 0.42797 0.43326 0.43535 0.43623 0.44245 0.44873 0.45742 0.46759 0.47184 0.47861 0.48826 0.49618 0.49795 0.51432 0.51991 0.52617 0.53431 0.54303 0.55641 0.57117 0.57521 0.58432 0.59048 0.59918 0.60155 0.61411 0.62161 0.62367 0.63394 0.63730 0.64614 0.65370 0.66204 0.67114 0.68058 0.69134 0.70960 0.72096 0.72475 0.73614 0.74784 0.77164 0.78158 0.79633 0.81660 0.83929 0.86855 0.88420 0.89039 0.90411 0.91591 0.92481 0.92792 0.93807 0.94213 0.95021 0.96180 0.97263 0.99256 0.99820 1.02230 1.02433 1.03707 1.04843 1.06038 1.06683 1.07866 1.09636 1.11779 1.13951 1.14569 1.16201 1.17385 1.18090 1.19972 1.23805 1.24192 1.26874 1.29192 1.29578 1.33060 1.36389 1.37543 1.41010 1.44883 1.47858 1.49930 1.51143 1.52976 1.80721 22.26776 22.35769 22.39157 22.48507 22.55110 22.56179 22.56383 22.56979 22.57366 22.58525 22.62255 22.65044 22.67179 22.68249 22.68651 22.69476 22.70404 22.75378 22.76894 22.77319 22.77848 22.78973 22.80667 41.57524</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">-0.456955 -0.102050 0.374061 0.367063 0.313509 -0.610884 -0.396492 0.366481 0.371669 -0.425159 -0.376273 -0.354960 -0.388292 -0.385622 -0.428565 -0.408240 -0.247856 -0.246903 -0.259070 -0.227813 -0.240546 -0.241258 -0.247020 -0.244054 0.272002 0.277468 0.235228 0.260661 0.252801 0.260852 0.286997 0.348785 0.241506 0.238896 0.227975 0.225118 0.230017 0.224960 0.230771 0.225953 0.227672 0.227567</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.108170 -0.102050 0.374061 0.367063 0.313509 -0.338883 -0.119024 0.366481 0.371669 -0.189932 -0.115613 -0.102159 -0.127440 -0.098625 -0.187059 -0.169343 -0.019881 -0.021785 -0.029053 -0.002853 -0.009775 -0.015305 -0.019348 -0.016487</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.92896939e-01 5.67046281e-01 -2.59229370e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.17686890e+02 -1.43064618e+01 2.40071987e+02 7.86971703e+00 -1.85128024e+01 1.93232965e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.9025 -2.9144 -0.0006 0.0004 0.0006 9.6368 18.5963 33.4090 43.1978</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="120">17.4835 33.3579 43.1633 45.7392 68.7812 74.2304 139.5097 165.3703 187.4363 211.4640 242.2979 247.6928 263.4105 286.5180 293.8114 325.5512 332.5883 396.2034 402.0547 403.1486 406.6107 449.3835 483.2075 494.8141 512.3412 533.9425 561.4684 582.2144 615.3811 617.1300 622.9350 627.7193 670.6543 678.3111 706.0099 706.7464 756.8848 760.6222 761.8266 772.5341 788.7254 814.8966 837.1823 855.8622 861.0273 868.6796 889.7825 902.9219 922.2613 931.4683 935.8506 950.6994 963.7574 975.9689 981.3263 985.2040 986.0707 990.2998 990.6780 992.3076 998.4776 1000.1963 1023.1918 1028.8969 1030.1390 1085.9746 1086.9997 1120.5807 1145.1933 1154.3167 1161.5334 1171.4488 1172.4585 1173.9682 1190.7606 1195.8433 1198.4787 1234.3139 1257.3676 1276.9683 1291.1576 1318.8289 1324.8467 1347.5644 1377.5209 1381.0355 1408.9443 1422.4048 1431.9051 1433.9622 1436.0014 1462.5324 1480.0085 1481.7195 1510.1634 1580.7062 1588.5152 1591.5913 1602.5640 1609.0183 1612.1943 1638.9965 3114.4522 3118.4315 3122.6877 3123.2672 3125.0785 3127.7945 3128.8329 3132.8524 3140.5470 3141.2629 3145.7967 3154.9648 3160.0896 3160.7065 3163.2703 3166.7152 3180.5051 3555.6806</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">4.0488 4.1116 4.9245 4.2891 4.9078 4.5558 4.9865 4.8398 3.8609 4.1363 3.2833 4.7784 1.8943 2.6669 4.7726 4.6207 5.0060 3.4211 3.0363 2.9608 3.4817 4.7951 2.5434 3.7932 6.7768 3.7367 4.6106 5.0660 6.3056 6.3777 5.5813 6.5058 4.7178 3.7795 1.8016 1.7225 1.3676 4.7996 1.8701 1.9528 2.8306 4.8587 1.4108 1.2609 1.2560 1.7315 2.3708 3.5004 1.7842 1.5688 2.0566 2.7205 1.4011 3.8461 1.4078 1.3669 1.4401 5.5722 5.7684 1.3518 1.3235 1.3221 2.2626 2.2980 2.1800 1.6042 1.5931 1.8959 2.1827 1.6923 1.3322 1.0585 1.1003 1.0556 1.1415 1.1201 2.2850 2.4300 1.6632 1.8314 1.7317 1.3243 1.4243 1.7549 7.4134 8.9836 4.9048 3.1407 3.7330 2.2502 2.3109 2.4741 2.1812 2.2518 3.6196 7.1578 6.1021 6.3096 5.6171 6.0122 6.0905 6.7557 1.0869 1.0857 1.0846 1.0894 1.0891 1.0870 1.0901 1.0886 1.0925 1.0948 1.0938 1.0953 1.0992 1.1003 1.0952 1.0999 1.0950 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0007 0.0027 0.0054 0.0053 0.0137 0.0148 0.0572 0.0780 0.0799 0.1090 0.1136 0.1727 0.0774 0.1290 0.2427 0.2885 0.3263 0.3164 0.2892 0.2835 0.3392 0.5705 0.3499 0.5472 1.0481 0.6277 0.8564 1.0118 1.4069 1.4311 1.2761 1.5104 1.2502 1.0246 0.5291 0.5069 0.4616 1.6360 0.6395 0.6867 1.0375 1.9010 0.5826 0.5442 0.5486 0.7698 1.1059 1.6814 0.8941 0.8020 1.0612 1.4487 0.7668 2.1584 0.7988 0.7817 0.8250 3.2197 3.3356 0.7842 0.7774 0.7793 1.3956 1.4333 1.3630 1.1146 1.1091 1.4026 1.6865 1.3286 1.0589 0.8558 0.8912 0.8572 0.9536 0.9438 1.9337 2.1813 1.5492 1.7595 1.7009 1.3571 1.4729 1.8776 8.2883 10.0951 5.7367 3.7439 4.5095 2.7261 2.8076 3.1180 2.8149 2.9128 4.8636 10.5374 9.0722 9.4170 8.4994 9.1708 9.3270 10.6924 6.2117 6.2206 6.2310 6.2614 6.2665 6.2654 6.2874 6.2949 6.3485 6.3649 6.3776 6.4235 6.4672 6.4761 6.4570 6.4983 6.5261 7.9393</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.1051 0.1595 0.1169 0.1337 0.2070 0.2314 0.1243 0.4762 4.7338 6.7820 13.2790 1.7466 56.2950 89.0484 4.7750 35.1546 3.0908 1.2513 0.2295 0.3167 0.1049 6.7527 18.1095 1.8296 0.3099 2.1222 18.6928 6.2431 0.9819 0.2311 11.7420 1.9267 6.6030 5.5523 55.2513 52.0970 62.2059 0.6235 43.0676 56.2882 0.0037 10.0388 61.1957 2.9028 1.0884 45.0203 11.8039 17.7861 7.1106 2.6670 9.1637 10.8865 4.9583 11.2944 0.8451 0.7339 0.9138 0.9927 1.3988 0.1607 0.2122 0.3344 8.0692 4.3409 15.5855 3.8808 2.4465 13.8577 28.1288 19.7614 7.5593 0.6095 0.4160 0.1162 5.5021 6.7571 32.8576 1.8476 1.6577 9.5598 46.7026 13.3890 7.9801 7.8637 2.5359 2.4271 1.6908 0.4401 0.8510 15.0752 15.8118 0.2692 12.1974 25.1456 14.0365 0.4474 0.5775 0.2765 9.8691 5.9715 4.2492 2.7886 9.7741 2.5071 0.5917 0.9951 15.2474 1.5703 2.7250 9.1656 24.0323 32.3243 34.9465 23.6499 28.0417 39.1682 7.7637 19.0521 8.2040 10.2275</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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         </module>
      </module>
   </module>
</module>
