<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287791</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Apr-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="2.0475"
                        y3="1.4923"
                        z3="0.20333"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.7738"
                        y3="-1.52789"
                        z3="0.00065"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.56658"
                        y3="-2.73232"
                        z3="-0.14497"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.40075"
                        y3="-0.12511"
                        z3="0.01136"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.69785"
                        y3="-0.78443"
                        z3="-0.02635"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.64109"
                        y3="1.22118"
                        z3="0.14482"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.66896"
                        y3="0.25394"
                        z3="0.09533"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.88329"
                        y3="-0.81343"
                        z3="-0.06731"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.17294"
                        y3="2.42251"
                        z3="0.23885"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.12969"
                        y3="-2.11018"
                        z3="-0.13054"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.04304"
                        y3="0.03912"
                        z3="0.10644"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.84827"
                        y3="-0.63279"
                        z3="0.94707"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.15855"
                        y3="-1.66819"
                        z3="-1.14357"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.49702"
                        y3="-2.37279"
                        z3="-0.12382"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.42005"
                        y3="-1.3046"
                        z3="-0.00799"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.33951"
                        y3="3.5730"
                        z3="0.86629"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.47122"
                        y3="2.44142"
                        z3="-0.30015"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.06724"
                        y3="-1.29263"
                        z3="0.88489"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.38108"
                        y3="-2.34201"
                        z3="-1.22792"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.32211"
                        y3="-2.14654"
                        z3="-0.21069"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.44429"
                        y3="4.72408"
                        z3="0.95937"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.24874"
                        y3="3.59731"
                        z3="-0.19997"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.73909"
                        y3="4.73776"
                        z3="0.42915"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.94884"
                        y3="-3.63328"
                        z3="-1.21193"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.40358"
                        y3="-2.91906"
                        z3="-0.21187"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.77199"
                        y3="0.83731"
                        z3="0.19619"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.62853"
                        y3="0.03102"
                        z3="1.78532"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.41389"
                        y3="-1.80458"
                        z3="-1.92913"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.85749"
                        y3="-3.39283"
                        z3="-0.20371"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.35171"
                        y3="3.55762"
                        z3="1.27397"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.86932"
                        y3="1.55604"
                        z3="-0.79805"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.8252"
                        y3="-1.17046"
                        z3="1.65563"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.58005"
                        y3="-2.99632"
                        z3="-2.0693"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.04577"
                        y3="5.6131"
                        z3="1.44597"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.25526"
                        y3="3.60894"
                        z3="-0.61585"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.34874"
                        y3="5.6365"
                        z3="0.50476"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.99552"
                        y3="-2.48885"
                        z3="-0.07765"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.27416"
                        y3="-4.49338"
                        z3="-1.24357"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.97909"
                        y3="-3.10101"
                        z3="-2.16683"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.95682"
                        y3="-3.93588"
                        z3="-0.89851"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
               </bondArray>
               <formula concise="C21H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</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/C21H16O3/c1-23-17-10-7-14(8-11-17)20-18-12-9-16(22)13-19(18)24-21(20)15-5-3-2-4-6-15/h2-13,22H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,16,17,12,13,14,18,19,10,11,8,9,15,20,5,7,4,6,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s6;s5;s7;s8;s8;s10;s2s11s14;s9;s9;s12;s13;s3s18s19;s16;s17;s21s22;s3;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s2;s24;s24;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-1876.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=000287791.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000287791</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 21 21 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">6 7 15 37 20 24 5 6 8 7 10 9 11 12 13 16 17 14 25 15 26 18 27 19 28 15 29 21 30 22 31 20 32 20 33 23 34 23 35 36 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4335 1.3898 1.3721 0.9893 1.377 1.4478 1.4555 1.3741 1.459 1.4269 1.3982 1.4542 1.3908 1.4117 1.4017 1.4071 1.4059 1.3923 1.09 1.4003 1.0847 1.3875 1.0916 1.3985 1.091 1.4165 1.0848 1.3957 1.0913 1.3967 1.091 1.4122 1.0879 1.3995 1.0843 1.3992 1.089 1.3986 1.0891 1.0886 1.0936 1.0936 1.0981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">6 15 20 5 5 6 4 4 7 1 1 4 1 1 5 4 4 12 6 6 16 5 5 14 7 7 15 8 8 18 8 8 19 10 10 15 2 2 11 9 9 21 9 9 22 12 12 20 13 13 20 3 3 18 16 16 23 17 17 23 21 21 22 3 3 3 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 2 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 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 37 24 6 8 8 7 10 10 4 9 9 5 11 11 12 13 13 16 17 17 14 25 25 15 26 26 18 27 27 19 28 28 15 29 29 11 14 14 21 30 30 22 31 31 20 32 32 20 33 33 18 19 19 23 34 34 23 35 35 22 36 36 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">105.4869 112.2531 117.9138 106.8855 124.6931 128.4185 105.9413 134.9646 119.0879 111.1543 112.9741 135.8715 110.5316 125.366 124.1022 120.1647 120.1268 119.7051 120.0283 120.2165 119.7547 118.8024 120.2283 120.969 114.4283 123.4329 122.1388 120.4971 119.4725 120.0304 120.7843 119.6748 119.5393 119.8735 120.2197 119.9065 114.9159 121.3809 123.7032 119.97 119.5277 120.502 119.8501 120.0677 120.082 118.7422 121.7998 119.4579 118.4688 119.867 121.6642 112.5376 125.6601 121.8022 120.1629 119.8394 119.9977 120.2817 119.7304 119.9878 119.9786 119.9984 120.0229 110.3562 110.3582 101.741 111.9982 110.9667 110.9738</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">7 7 6 6 37 37 24 24 20 20 20 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 7 7 1 1 4 4 1 1 5 5 4 4 13 13 4 4 12 12 6 6 17 17 6 6 16 16 5 5 25 25 7 7 26 26 8 8 27 27 8 8 28 28 10 10 29 29 9 9 30 30 9 9 31 31 12 12 32 32 13 13 33 33 16 16 34 34 17 17 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 2 2 3 3 3 3 3 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">6 6 7 7 15 15 20 20 24 24 24 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 15 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">4 9 5 11 11 14 18 19 38 39 40 7 10 7 10 1 9 1 9 12 13 12 13 1 11 1 11 14 25 14 25 16 17 16 17 15 26 15 26 18 27 18 27 19 28 19 28 21 30 21 30 22 31 22 31 15 29 15 29 2 14 2 14 20 32 20 32 20 33 20 33 2 11 2 11 23 34 23 34 23 35 23 35 3 19 3 19 3 18 3 18 22 36 22 36 21 36 21 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">0.2068 -179.7466 -0.1109 -179.9389 179.7159 -0.2226 -179.9458 0.1268 62.1359 -62.1847 179.9711 0.1409 179.1833 -179.2762 -0.2338 -0.2171 179.7214 179.1712 -0.8904 124.2162 -55.1078 -55.0718 125.6041 -0.0149 179.8157 -179.2396 0.5909 -179.502 0.2945 -0.5556 179.2409 -24.4752 155.2838 155.5871 -24.6538 179.5636 -0.4078 -0.2418 179.7868 -179.461 0.4575 -0.1341 179.7844 179.5535 -0.8968 0.2263 179.7761 -179.8107 0.4115 0.4291 -179.3487 179.6984 -0.4754 -0.5418 179.2844 0.2216 -179.9802 -179.5733 0.2249 179.9428 -0.1204 -0.0854 179.8515 0.0153 179.881 -179.9028 -0.0371 -0.1952 179.7321 -179.7455 0.1818 -179.9367 0.1304 0.2645 -179.6685 -0.0495 179.9623 179.7261 -0.262 0.2765 -179.8356 -179.5497 0.3382 -179.9164 0.0142 0.2147 -179.8547 179.9958 0.0747 0.0699 -179.8512 -0.2182 179.8947 179.7699 -0.1172 0.1043 179.9914 -179.7833 0.1038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">221</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 15576 NPrTT= 80752 LenC2= 13182 LenP2D= 41680.</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= 272 RedAO= T EigKep= 4.05D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 6 out of a maximum of 221</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="114">0.00776 0.01059 0.01307 0.01601 0.01672 0.01748 0.01798 0.01809 0.01887 0.01946 0.01971 0.01982 0.01996 0.02009 0.02015 0.02027 0.02045 0.02056 0.02060 0.02063 0.02074 0.02077 0.02093 0.02097 0.02103 0.02104 0.02106 0.02114 0.02121 0.02126 0.02150 0.02151 0.02153 0.02153 0.03125 0.09884 0.10599 0.15097 0.15921 0.15993 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16027 0.16054 0.16074 0.16528 0.21905 0.21999 0.22023 0.22412 0.22962 0.23375 0.23570 0.23809 0.24438 0.24503 0.24967 0.24970 0.24976 0.24992 0.25023 0.26071 0.29498 0.32713 0.33888 0.34030 0.34398 0.34639 0.34665 0.34718 0.34773 0.34913 0.34926 0.34962 0.35035 0.35048 0.35216 0.35444 0.35522 0.35730 0.37050 0.37259 0.37933 0.38699 0.39815 0.40683 0.41479 0.41555 0.41657 0.42066 0.42710 0.44121 0.44807 0.44949 0.45132 0.45517 0.45581 0.45670 0.45944 0.45961 0.46517 0.47013 0.47936 0.49657 0.50338 0.50605 0.52005</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.09760166D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00204190 0.00000302 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000128 0.00000039 0.00000039</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="211">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="211">2.71837 2.64924 2.66164 1.86927 2.65173 2.76802 2.76130 2.64298 2.79947 2.69121 2.67705 2.76881 2.64300 2.69274 2.68137 2.69405 2.69275 2.66285 2.06741 2.66902 2.06300 2.65353 2.06972 2.66979 2.07109 2.69631 2.07458 2.66335 2.06711 2.66289 2.06650 2.68090 2.06784 2.67710 2.06773 2.67325 2.07072 2.67451 2.07061 2.07032 2.09307 2.09301 2.07819 1.85982 1.93106 2.05019 1.86112 2.17020 2.25077 1.86660 2.35174 2.06419 1.92142 1.99246 2.36878 1.91569 2.19276 2.17468 2.12243 2.10382 2.05598 2.08906 2.12485 2.06900 2.07427 2.11006 2.09877 2.02030 2.15192 2.11096 2.11633 2.08276 2.08405 2.12372 2.08116 2.07788 2.10797 2.08990 2.08530 2.03069 2.12771 2.12478 2.10539 2.07723 2.10056 2.10319 2.09210 2.08781 2.09496 2.11697 2.07122 2.08395 2.08275 2.11647 2.01392 2.17789 2.09137 2.10168 2.08691 2.09460 2.10408 2.08425 2.09481 2.08291 2.10052 2.09974 1.94343 1.94308 1.83486 1.91181 1.91460 1.91468 0.01279 -3.09958 -0.00521 -3.13601 3.13662 -0.00048 -3.14062 -0.00107 1.06452 -1.07450 3.13665 0.01147 3.11195 -3.08368 0.01680 -0.01500 3.08840 3.07728 -0.10251 2.22902 -0.86461 -0.85534 2.33421 -0.00377 3.12716 -3.11221 0.01872 -3.11438 0.01295 -0.01744 3.10989 -0.33504 2.78094 2.84587 -0.32134 3.12410 -0.01464 -0.00515 3.13930 -3.10577 0.02534 -0.01088 3.12023 3.10897 -0.06427 0.01355 3.12350 3.13078 -0.00778 0.01398 -3.12458 -3.13198 -0.00468 -0.01571 3.11158 0.00409 3.14115 -3.12333 0.01373 3.13681 -0.00926 -0.00757 3.12955 0.00364 3.13662 -3.12747 0.00551 -0.00889 3.12767 -3.11890 0.01767 -3.13642 0.00990 0.00969 -3.12717 -0.00232 3.13910 3.13619 -0.00557 0.00582 3.13816 -3.12150 0.01084 3.14103 0.00137 0.00782 -3.13184 -3.13828 0.00119 0.00844 -3.13528 -0.00783 3.14020 3.13394 -0.00122 0.00609 3.14125 -3.12620 0.00896</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="211">0.00005 -0.00018 -0.00040 -0.00012 -0.00021 0.00008 0.00013 -0.00013 0.00000 0.00010 -0.00008 0.00014 0.00009 0.00012 -0.00006 0.00002 0.00000 0.00006 0.00005 0.00010 -0.00002 0.00002 0.00001 0.00013 0.00001 0.00007 -0.00003 0.00004 0.00000 0.00010 0.00000 0.00016 -0.00002 -0.00001 -0.00001 0.00007 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00001 0.00003 0.00011 0.00019 0.00001 -0.00005 0.00004 -0.00008 0.00006 0.00002 0.00001 -0.00007 0.00006 0.00003 -0.00001 -0.00002 -0.00006 0.00004 0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00001 -0.00001 -0.00003 0.00005 0.00002 -0.00004 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00005 0.00006 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00005 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="211">0.00000 -0.00023 -0.00033 -0.00006 -0.00035 0.00017 0.00041 -0.00016 -0.00011 0.00019 -0.00010 0.00033 0.00025 0.00011 0.00001 0.00008 0.00001 0.00012 0.00002 0.00018 -0.00016 0.00021 -0.00005 0.00026 -0.00008 0.00000 -0.00018 0.00006 -0.00007 0.00013 -0.00002 0.00029 -0.00015 -0.00032 -0.00003 0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00019 -0.00018 0.00002 0.00022 0.00096 0.00023 -0.00003 -0.00009 0.00011 -0.00007 0.00025 -0.00019 -0.00002 -0.00023 0.00022 -0.00009 0.00000 0.00009 -0.00002 0.00014 -0.00007 0.00010 0.00001 -0.00009 0.00024 -0.00027 0.00003 -0.00010 -0.00011 0.00021 0.00002 -0.00013 0.00011 0.00013 -0.00018 0.00006 -0.00010 0.00013 -0.00003 0.00006 -0.00011 0.00005 0.00004 0.00004 -0.00008 0.00008 0.00008 -0.00015 -0.00012 0.00016 -0.00004 -0.00010 0.00030 -0.00021 0.00021 -0.00036 0.00015 0.00000 0.00003 -0.00003 -0.00003 0.00008 -0.00004 0.00002 0.00002 -0.00003 -0.00007 -0.00003 0.00029 0.00019 -0.00020 -0.00019 -0.00001 0.00104 0.00013 0.00021 0.00004 0.00007 0.00015 0.00010 0.00011 -0.00006 0.00001 0.00020 -0.00008 0.00043 0.00016 -0.00012 -0.00150 -0.00037 -0.00175 0.00004 -0.00098 0.00033 -0.00068 -0.00021 -0.00028 0.00000 -0.00007 0.00028 0.00020 -0.00002 -0.00010 -0.00027 0.00057 0.00115 0.00198 0.00004 -0.00008 0.00012 0.00001 -0.00061 -0.00078 0.00039 0.00022 0.00054 0.00074 -0.00044 -0.00024 0.00010 0.00039 -0.00071 -0.00042 -0.00017 -0.00002 0.00066 0.00081 0.00005 -0.00003 0.00013 0.00005 -0.00006 -0.00009 0.00005 0.00002 -0.00010 -0.00007 0.00007 0.00010 0.00021 0.00023 0.00001 0.00003 -0.00002 0.00001 0.00006 0.00009 0.00032 0.00027 0.00003 -0.00002 -0.00022 -0.00002 -0.00037 -0.00017 -0.00018 -0.00014 -0.00022 -0.00018 0.00013 0.00009 0.00011 0.00007 0.00013 -0.00010 0.00018 -0.00005 -0.00018 0.00005 -0.00038 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="211">0.00009 -0.00031 -0.00076 -0.00026 -0.00028 0.00007 0.00012 -0.00018 -0.00001 0.00016 -0.00016 0.00016 0.00003 0.00024 -0.00019 -0.00002 -0.00005 0.00002 0.00015 0.00011 0.00005 -0.00014 0.00007 0.00010 0.00011 0.00016 0.00000 0.00003 0.00005 0.00013 0.00002 0.00019 0.00004 0.00022 -0.00004 0.00012 0.00004 0.00005 0.00002 0.00006 0.00003 0.00002 0.00002 -0.00011 0.00003 0.00077 0.00010 -0.00028 0.00015 -0.00027 0.00012 0.00018 0.00004 -0.00025 0.00017 0.00025 -0.00010 -0.00015 -0.00025 0.00011 0.00011 -0.00009 -0.00007 0.00013 -0.00003 -0.00008 0.00011 0.00003 -0.00023 0.00020 0.00013 -0.00019 0.00006 -0.00022 0.00000 0.00023 -0.00002 0.00009 -0.00007 -0.00017 0.00017 0.00000 -0.00005 0.00007 -0.00002 -0.00005 0.00017 -0.00011 -0.00016 0.00025 -0.00009 0.00018 -0.00015 -0.00004 -0.00034 0.00039 -0.00005 -0.00002 0.00001 0.00001 -0.00004 -0.00002 0.00006 0.00003 -0.00005 0.00002 -0.00004 0.00002 -0.00031 0.00043 -0.00004 -0.00010 -0.00005 0.00091 -0.00035 0.00005 0.00016 0.00012 -0.00007 -0.00012 -0.00006 -0.00060 -0.00031 -0.00061 0.00001 0.00017 0.00079 0.00041 -0.00085 -0.00044 -0.00169 -0.00056 0.00011 0.00041 0.00108 0.00060 0.00020 0.00010 -0.00030 -0.00056 -0.00012 0.00011 0.00054 0.00238 0.00122 0.00367 0.00251 -0.00020 -0.00028 0.00026 0.00018 0.00000 0.00018 -0.00065 -0.00048 -0.00006 0.00024 0.00060 0.00090 -0.00052 -0.00079 0.00060 0.00034 0.00073 0.00072 -0.00042 -0.00043 0.00009 0.00019 -0.00033 -0.00024 -0.00007 -0.00003 0.00000 0.00004 0.00025 0.00040 0.00007 0.00022 -0.00014 -0.00019 -0.00044 -0.00048 -0.00010 -0.00014 -0.00019 -0.00023 -0.00037 -0.00033 -0.00011 -0.00007 0.00001 0.00006 0.00002 0.00006 0.00018 0.00023 0.00003 0.00008 -0.00023 -0.00028 -0.00018 -0.00023 -0.00005 0.00039 -0.00009 0.00035 0.00022 -0.00021 0.00018 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="211">0.00009 -0.00055 -0.00109 -0.00032 -0.00063 0.00023 0.00053 -0.00034 -0.00012 0.00035 -0.00026 0.00050 0.00029 0.00035 -0.00018 0.00006 -0.00004 0.00014 0.00018 0.00029 -0.00012 0.00007 0.00002 0.00036 0.00003 0.00017 -0.00018 0.00009 -0.00002 0.00026 0.00000 0.00049 -0.00011 -0.00010 -0.00007 0.00016 -0.00001 0.00000 -0.00001 0.00003 -0.00016 -0.00017 0.00004 0.00011 0.00098 0.00100 0.00007 -0.00037 0.00025 -0.00035 0.00037 -0.00001 0.00002 -0.00049 0.00039 0.00015 -0.00010 -0.00005 -0.00027 0.00024 0.00004 0.00001 -0.00006 0.00004 0.00021 -0.00035 0.00014 -0.00007 -0.00034 0.00041 0.00015 -0.00032 0.00017 -0.00009 -0.00018 0.00029 -0.00012 0.00022 -0.00010 -0.00011 0.00006 0.00005 -0.00001 0.00012 -0.00010 0.00002 0.00024 -0.00026 -0.00028 0.00041 -0.00013 0.00008 0.00016 -0.00024 -0.00013 0.00003 0.00010 -0.00002 0.00004 -0.00002 -0.00008 0.00006 0.00002 0.00005 -0.00003 -0.00001 -0.00011 -0.00001 -0.00002 0.00062 -0.00024 -0.00029 -0.00005 0.00194 -0.00021 0.00027 0.00020 0.00019 0.00008 -0.00001 0.00005 -0.00066 -0.00030 -0.00041 -0.00007 0.00060 0.00095 0.00029 -0.00235 -0.00081 -0.00345 -0.00052 -0.00086 0.00074 0.00040 0.00039 -0.00008 0.00010 -0.00037 -0.00028 0.00007 0.00009 0.00044 0.00212 0.00179 0.00482 0.00449 -0.00017 -0.00035 0.00038 0.00019 -0.00061 -0.00060 -0.00027 -0.00026 0.00048 0.00098 0.00016 0.00066 -0.00042 -0.00040 -0.00010 -0.00008 0.00056 0.00070 0.00023 0.00037 0.00014 0.00015 -0.00020 -0.00019 -0.00014 -0.00012 0.00004 0.00006 0.00015 0.00033 0.00014 0.00033 0.00007 0.00004 -0.00043 -0.00046 -0.00012 -0.00013 -0.00013 -0.00014 -0.00006 -0.00006 -0.00008 -0.00008 -0.00021 0.00004 -0.00035 -0.00011 0.00000 0.00009 -0.00018 -0.00009 -0.00010 -0.00019 -0.00007 -0.00016 0.00008 0.00029 0.00009 0.00030 0.00005 -0.00016 -0.00020 -0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="211">2.71847 2.64869 2.66055 1.86895 2.65110 2.76826 2.76182 2.64264 2.79935 2.69157 2.67679 2.76930 2.64329 2.69310 2.68118 2.69410 2.69272 2.66299 2.06759 2.66931 2.06288 2.65361 2.06974 2.67016 2.07112 2.69648 2.07440 2.66344 2.06709 2.66315 2.06651 2.68139 2.06773 2.67699 2.06766 2.67341 2.07072 2.67451 2.07060 2.07036 2.09291 2.09284 2.07823 1.85993 1.93205 2.05119 1.86119 2.16983 2.25102 1.86625 2.35211 2.06418 1.92144 1.99198 2.36917 1.91584 2.19266 2.17462 2.12216 2.10406 2.05602 2.08907 2.12479 2.06904 2.07448 2.10971 2.09891 2.02023 2.15158 2.11137 2.11648 2.08244 2.08423 2.12363 2.08098 2.07817 2.10785 2.09013 2.08520 2.03057 2.12777 2.12483 2.10537 2.07735 2.10046 2.10322 2.09234 2.08754 2.09468 2.11738 2.07110 2.08403 2.08291 2.11623 2.01379 2.17793 2.09146 2.10166 2.08695 2.09458 2.10401 2.08431 2.09483 2.08296 2.10048 2.09972 1.94332 1.94307 1.83484 1.91243 1.91437 1.91439 0.01274 -3.09763 -0.00542 -3.13574 3.13682 -0.00030 -3.14055 -0.00109 1.06457 -1.07516 3.13635 0.01106 3.11189 -3.08308 0.01775 -0.01471 3.08605 3.07647 -0.10595 2.22850 -0.86548 -0.85460 2.33461 -0.00338 3.12708 -3.11211 0.01834 -3.11466 0.01302 -0.01735 3.11033 -0.33292 2.78273 2.85069 -0.31685 3.12394 -0.01499 -0.00477 3.13949 -3.10638 0.02473 -0.01115 3.11997 3.10945 -0.06328 0.01371 3.12416 3.13036 -0.00818 0.01388 -3.12465 -3.13141 -0.00398 -0.01547 3.11196 0.00423 3.14131 -3.12354 0.01354 3.13667 -0.00939 -0.00752 3.12960 0.00378 3.13695 -3.12732 0.00584 -0.00882 3.12771 -3.11932 0.01721 -3.13653 0.00978 0.00956 -3.12731 -0.00238 3.13904 3.13612 -0.00565 0.00561 3.13820 -3.12186 0.01073 3.14103 0.00145 0.00764 -3.13193 -3.13838 0.00099 0.00837 -3.13544 -0.00774 3.14049 3.13403 -0.00093 0.00613 3.14109 -3.12640 0.00856</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000403 0.000051 0.009886 0.002042</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">-1.391291e-06</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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 21 21 22 22 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">6 7 15 37 20 24 5 6 8 7 10 9 11 12 13 16 17 14 25 15 26 18 27 19 28 15 29 21 30 22 31 20 32 20 33 23 34 23 35 36 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.4385 1.4019 1.4085 0.9892 1.4032 1.4648 1.4612 1.3986 1.4814 1.4241 1.4166 1.4652 1.3986 1.4249 1.4189 1.4256 1.4249 1.4091 1.094 1.4124 1.0917 1.4042 1.0952 1.4128 1.096 1.4268 1.0978 1.4094 1.0939 1.4091 1.0935 1.4187 1.0943 1.4167 1.0942 1.4146 1.0958 1.4153 1.0957 1.0956 1.1076 1.1076 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">6 15 20 5 5 6 4 4 7 1 1 4 1 1 5 4 4 12 6 6 16 5 5 14 7 7 15 8 8 18 8 8 19 10 10 15 2 2 11 9 9 21 9 9 22 12 12 20 13 13 20 3 3 18 16 16 23 17 17 23 21 21 22 3 3 3 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 2 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 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">7 37 24 6 8 8 7 10 10 4 9 9 5 11 11 12 13 13 16 17 17 14 25 25 15 26 26 18 27 27 19 28 28 15 29 29 11 14 14 21 30 30 22 31 31 20 32 32 20 33 33 18 19 19 23 34 34 23 35 35 22 36 36 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="69">106.56 110.6417 117.4672 106.6344 124.3433 128.9594 106.9483 134.745 118.2694 110.0893 114.1598 135.7209 109.7611 125.636 124.5998 121.6062 120.54 117.7991 119.6943 121.745 118.5449 118.847 120.8974 120.2506 115.7546 123.2961 120.9491 121.2566 119.3332 119.4074 121.6803 119.2415 119.0539 120.778 119.7427 119.4788 116.3497 121.909 121.7408 120.6298 119.0166 120.3533 120.5041 119.8684 119.6225 120.0322 121.2937 118.6724 119.4013 119.333 121.2651 115.3893 124.7841 119.8265 120.4172 119.5713 120.0115 120.555 119.419 120.0239 119.342 120.3508 120.3062 111.3506 111.3302 105.1297 109.5385 109.6987 109.703</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">7 7 6 6 37 37 24 24 20 20 20 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 7 7 1 1 4 4 1 1 5 5 4 4 13 13 4 4 12 12 6 6 17 17 6 6 16 16 5 5 25 25 7 7 26 26 8 8 27 27 8 8 28 28 10 10 29 29 9 9 30 30 9 9 31 31 12 12 32 32 13 13 33 33 16 16 34 34 17 17 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 2 2 3 3 3 3 3 4 4 4 4 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">6 6 7 7 15 15 20 20 24 24 24 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 15 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">4 9 5 11 11 14 18 19 38 39 40 7 10 7 10 1 9 1 9 12 13 12 13 1 11 1 11 14 25 14 25 16 17 16 17 15 26 15 26 18 27 18 27 19 28 19 28 21 30 21 30 22 31 22 31 15 29 15 29 2 14 2 14 20 32 20 32 20 33 20 33 2 11 2 11 23 34 23 34 23 35 23 35 3 19 3 19 3 18 3 18 22 36 22 36 21 36 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">0.733 -177.5927 -0.2985 -179.6799 179.7152 -0.0277 -179.9445 -0.0614 60.9924 -61.5643 179.7168 0.6573 178.3018 -176.6819 0.9625 -0.8595 176.9522 176.3151 -5.8732 127.7132 -49.5387 -49.0076 133.7404 -0.2161 179.1731 -178.3168 1.0724 -178.4407 0.742 -0.9992 178.1835 -19.1964 159.3362 163.0561 -18.4113 178.9979 -0.8386 -0.2948 179.8686 -177.9478 1.4516 -0.6233 178.7761 178.1308 -3.6821 0.7765 178.9636 179.3806 -0.4455 0.8011 -179.025 -179.449 -0.2683 -0.9001 178.2806 0.2343 179.9749 -178.9538 0.7868 179.7258 -0.5308 -0.4335 179.3099 0.2084 179.7149 -179.1906 0.3159 -0.5093 179.2025 -178.6997 1.0122 -179.7034 0.5675 0.5552 -179.1739 -0.133 179.8571 179.6907 -0.3191 0.3337 179.8036 -178.849 0.6209 179.9676 0.0783 0.4482 -179.441 -179.8102 0.068 0.4837 -179.6381 -0.4484 179.9201 179.5615 -0.07 0.3487 179.9803 -179.118</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.047503"
                                 y3="1.492304"
                                 z3="0.203327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.773801"
                                 y3="-1.527888"
                                 z3="0.000645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.566584"
                                 y3="-2.732318"
                                 z3="-0.144966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.400754"
                                 y3="-0.125108"
                                 z3="0.011355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.697849"
                                 y3="-0.784426"
                                 z3="-0.026349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.641094"
                                 y3="1.221179"
                                 z3="0.144815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.668964"
                                 y3="0.253936"
                                 z3="0.095334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.88329"
                                 y3="-0.813425"
                                 z3="-0.067314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.172938"
                                 y3="2.422512"
                                 z3="0.238854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.129692"
                                 y3="-2.110179"
                                 z3="-0.130538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.043038"
                                 y3="0.039124"
                                 z3="0.106442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.84827"
                                 y3="-0.632794"
                                 z3="0.947073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.158547"
                                 y3="-1.668189"
                                 z3="-1.14357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.497021"
                                 y3="-2.372792"
                                 z3="-0.123824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.420046"
                                 y3="-1.304602"
                                 z3="-0.007985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.339511"
                                 y3="3.572997"
                                 z3="0.866293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.471224"
                                 y3="2.441424"
                                 z3="-0.30015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.067237"
                                 y3="-1.29263"
                                 z3="0.88489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.381077"
                                 y3="-2.342015"
                                 z3="-1.227922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.322109"
                                 y3="-2.146542"
                                 z3="-0.210692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.444286"
                                 y3="4.72408"
                                 z3="0.959372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.248736"
                                 y3="3.597314"
                                 z3="-0.199966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.739087"
                                 y3="4.737762"
                                 z3="0.429147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.948839"
                                 y3="-3.633278"
                                 z3="-1.211932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.403584"
                                 y3="-2.919058"
                                 z3="-0.211866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.771986"
                                 y3="0.83731"
                                 z3="0.19619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.628528"
                                 y3="0.031015"
                                 z3="1.785321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.413886"
                                 y3="-1.804584"
                                 z3="-1.929125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.857486"
                                 y3="-3.392829"
                                 z3="-0.203711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.35171"
                                 y3="3.557623"
                                 z3="1.273968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.869319"
                                 y3="1.556039"
                                 z3="-0.79805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.8252"
                                 y3="-1.170456"
                                 z3="1.655628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.580048"
                                 y3="-2.996321"
                                 z3="-2.069305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.045774"
                                 y3="5.613104"
                                 z3="1.445968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.255262"
                                 y3="3.60894"
                                 z3="-0.615854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.34874"
                                 y3="5.636499"
                                 z3="0.504756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.995522"
                                 y3="-2.48885"
                                 z3="-0.077652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.274165"
                                 y3="-4.493385"
                                 z3="-1.243574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.979088"
                                 y3="-3.101014"
                                 z3="-2.166825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.956823"
                                 y3="-3.935878"
                                 z3="-0.898506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                        </bondArray>
                        <formula concise="C21H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16O3/c1-23-17-10-7-14(8-11-17)20-18-12-9-16(22)13-19(18)24-21(20)15-5-3-2-4-6-15/h2-13,22H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,16,17,12,13,14,18,19,10,11,8,9,15,20,5,7,4,6,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s6;s5;s7;s8;s8;s10;s2s11s14;s9;s9;s12;s13;s3s18s19;s16;s17;s21s22;s3;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.800827 0.000000 7.855882 10.411312 0.000000 2.316173 5.553156 5.612168 0.000000 2.314845 4.143290 6.561362 1.455533 0.000000 1.433499 5.824331 6.544771 1.374068 2.273429 0.000000 1.389760 3.581044 7.831259 2.301196 1.426908 2.247279 0.000000 3.738874 6.695665 4.153894 1.459020 2.581627 2.551149 3.712711 0.000000 2.407677 7.143256 6.784078 2.621306 3.722181 1.454198 3.577671 3.327105 0.000000 3.618854 3.692669 6.725130 2.636260 1.398201 3.659192 2.435338 3.280797 5.097435 0.000000 2.470481 2.337148 9.048187 3.647224 2.489132 3.601659 1.390808 5.002573 4.844845 2.887309 0.000000 4.499583 7.732586 3.604134 2.488257 3.680422 3.205896 4.681576 1.411664 3.555729 4.378138 5.988793 0.000000 4.699107 7.027543 3.707330 2.479187 3.191899 3.639655 4.458620 1.401683 4.429036 3.469021 5.615508 2.432807 0.000000 4.140905 2.431683 8.071644 3.828476 2.401963 4.598382 2.762862 4.649940 6.049386 1.392336 2.483646 5.722460 4.817744 0.000000 3.673731 1.372073 9.100366 4.188829 2.771512 4.547900 2.346488 5.326363 5.920119 2.430986 1.400296 6.376147 5.704599 1.416483 0.000000 2.772372 7.503325 8.052913 3.796136 4.650702 2.478413 4.127577 4.648394 1.407089 6.041267 5.175108 4.741475 5.809798 6.804602 6.419198 0.000000 3.679097 8.266577 6.030998 3.191931 4.530353 2.479693 4.699220 3.315708 1.405855 5.806243 6.028553 3.338944 4.206904 6.920349 6.987498 2.433066 0.000000 5.863527 8.888261 2.319773 3.762065 4.877978 4.540778 5.993268 2.430217 4.753589 5.357943 7.275683 1.387491 2.810479 6.728576 7.540343 5.939748 4.230217 0.000000 6.030157 8.286991 2.470136 3.766838 4.528521 4.869731 5.830342 2.434536 5.452341 4.648122 6.979943 2.817077 1.398476 5.980971 6.987113 6.839203 4.956802 2.456827 0.000000 6.499642 9.119374 1.377015 4.242076 5.204740 5.212956 6.461339 2.783091 5.567371 5.452511 7.689155 2.409160 2.404180 6.823435 7.790438 6.876081 4.948051 1.412241 1.399467 0.000000 4.150300 8.869660 8.591320 5.012729 5.991997 3.756577 5.515530 5.648962 2.426930 7.383791 6.543117 5.537817 6.767100 8.189799 7.806569 1.395705 2.802056 6.564009 7.646248 7.540316 0.000000 4.801185 9.522029 6.740896 4.573935 5.899603 3.757128 5.953919 4.619162 2.425213 7.193812 7.234710 4.401123 5.459343 8.286235 8.278786 2.799379 1.396654 5.075274 6.029083 5.843298 2.422748 0.000000 4.992220 9.792113 8.007899 5.329256 6.520319 4.255874 6.296590 5.638665 2.801681 7.885112 7.457500 5.396577 6.621682 8.847744 8.639223 2.422466 2.424210 6.191713 7.299402 7.092883 1.399227 1.398623 0.000000 8.787682 10.994454 1.447848 6.513205 7.328030 7.526876 8.651607 5.078426 7.847713 7.320850 9.801964 4.824701 4.269960 8.608447 9.728732 9.176931 7.058835 3.662748 2.874199 2.420561 9.739147 7.784349 9.114272 0.000000 4.477402 4.591221 5.973462 2.976853 2.162790 4.224947 3.429789 3.111973 5.587570 1.090015 3.977295 4.140616 2.999543 2.165326 3.427401 6.666443 6.083345 4.882252 3.960935 4.788419 7.950093 7.470120 8.301456 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0.000000 2.428156 6.858474 8.752310 4.007620 4.545770 2.690526 3.746823 5.089236 2.164368 5.890830 4.581070 5.282644 6.281321 6.459567 5.890613 1.091321 3.419460 6.572931 7.416123 7.522386 2.164531 3.890664 3.414598 9.878546 6.645133 4.501111 4.645456 6.490793 7.534669 0.000000 4.043305 8.280447 5.108010 2.938473 4.335664 2.702462 4.805166 2.668443 2.168791 5.466152 6.170503 2.799444 3.319673 6.684901 6.954393 3.423023 1.091004 3.518836 3.954935 4.020534 3.893037 2.160663 3.412673 6.048450 5.575123 6.753667 3.009565 3.832937 7.592156 4.321415 0.000000 6.609698 9.747181 2.496238 4.653501 5.786375 5.286800 6.829171 3.427949 5.315608 6.287623 8.110008 2.167806 3.897985 7.630661 8.412472 6.361463 4.734126 1.087875 3.431166 2.165409 6.830879 5.353513 6.384604 3.943470 5.821110 8.948335 2.507134 4.988951 8.210953 7.021452 4.156896 0.000000 6.835703 8.730852 2.778327 4.632299 5.231305 5.750251 6.542321 3.413501 6.362824 5.169692 7.603491 3.901320 2.154434 6.411275 7.490812 7.765146 5.824815 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8.592565 5.794826 8.064562 10.979432 4.313553 4.310139 7.059680 9.011375 2.487987 2.487679 0.000000 5.613857 0.989312 10.565126 6.074259 4.623601 6.517953 4.314949 7.079916 7.891233 3.884692 3.199490 8.125274 7.279448 2.501621 1.972162 8.344308 8.950386 9.191900 8.456482 9.324866 9.724860 10.248129 10.597403 11.062339 4.613999 3.554627 8.242968 6.706466 2.324708 7.742848 8.873321 10.059274 8.818424 10.220584 11.092777 11.661355 0.000000 8.825275 10.550065 2.096141 6.520089 7.134631 7.664440 8.516852 5.140401 8.176019 6.922998 9.567761 5.058465 4.206995 8.132779 9.342608 9.529117 7.539105 4.028879 2.865732 2.735129 10.221673 8.405408 9.717957 1.093604 5.981619 10.598211 6.053412 4.754091 8.271414 10.139389 6.525129 4.432697 2.406879 11.280694 8.190230 10.458416 10.528248 0.000000 8.722911 11.081393 2.096189 6.522514 7.384423 7.457310 8.652500 5.139705 7.706861 7.460762 9.819723 5.058705 4.206729 8.749205 9.809761 9.057026 6.819692 4.029689 2.864835 2.735517 9.569202 7.496063 8.870349 1.093636 6.677835 10.778575 6.054363 4.751663 9.056711 9.810989 5.764751 4.435049 2.403303 10.645455 7.099336 9.507902 11.188452 1.813286 0.000000 9.733881 12.008931 1.987245 7.467838 8.323840 8.438973 9.640874 6.015092 8.670412 8.325544 10.807765 5.585404 5.312807 9.613456 10.742255 9.956985 7.819758 4.303135 3.928724 3.258302 10.432385 8.425369 9.735707 1.098105 7.461969 11.793601 6.455486 6.027333 9.853847 10.690503 6.846819 4.326081 3.695422 11.472581 8.018890 10.325590 12.067570 1.805886 1.805989 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2562540 0.1803472 0.1096814</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-9.95821 -9.95493 -9.95114 -9.91536 -9.91143 -9.91068 -9.91049 -9.90868 -9.90785 -9.90700 -9.90691 -9.90410 -9.90311 -9.90064 -9.89986 -9.89972 -9.89930 -9.89887 -9.89799 -1.01125 -0.98390 -0.98338 -0.79406 -0.78772 -0.77983 -0.74268 -0.70357 -0.69354 -0.68949 -0.68123 -0.67524 -0.65182 -0.63548 -0.58417 -0.57220 -0.55987 -0.55341 -0.54533 -0.52945 -0.51821 -0.49244 -0.48023 -0.47233 -0.45420 -0.43539 -0.43163 -0.42798 -0.42508 -0.40543 -0.40287 -0.40179 -0.39820 -0.39241 -0.38410 -0.37750 -0.37350 -0.37258 -0.36801 -0.35670 -0.35122 -0.34193 -0.32894 -0.32467 -0.31910 -0.31617 -0.30668 -0.29896 -0.29648 -0.28831 -0.28332 -0.27942 -0.25863 -0.23538 -0.22556 -0.22349 -0.21474 -0.19383 -0.17071</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.06627 -0.04255 -0.03285 -0.02838 -0.02337 -0.00802 0.03019 0.03909 0.04787 0.07995 0.08799 0.09139 0.09772 0.10311 0.10576 0.11778 0.12671 0.13516 0.13799 0.14164 0.14490 0.14706 0.14952 0.15622 0.16196 0.16782 0.17066 0.17239 0.17289 0.17810 0.18852 0.19640 0.20832 0.21296 0.21565 0.21990 0.22262 0.22548 0.22765 0.23775 0.24898 0.25821 0.26724 0.27596 0.27775 0.28562 0.28949 0.29527 0.30228 0.30350 0.30734 0.31301 0.31359 0.32090 0.32505 0.32878 0.34107 0.34403 0.34655 0.35339 0.35597 0.36206 0.36658 0.37043 0.37287 0.37648 0.38016 0.38489 0.38529 0.39566 0.40136 0.40458 0.41059 0.41106 0.41533 0.41911 0.42400 0.43433 0.43582 0.43721 0.44320 0.44730 0.45727 0.45991 0.46602 0.47071 0.47929 0.49796 0.50628 0.51246 0.52361 0.52978 0.53817 0.55016 0.55718 0.57998 0.58547 0.59438 0.61106 0.61317 0.61992 0.63045 0.63648 0.64275 0.65999 0.66228 0.67371 0.67880 0.68609 0.69382 0.71395 0.71677 0.72675 0.73257 0.73912 0.75444 0.77845 0.78700 0.79372 0.82857 0.84204 0.86296 0.87280 0.88290 0.88850 0.89847 0.92434 0.92703 0.93887 0.94984 0.97507 0.98067 0.99082 1.00273 1.00808 1.00963 1.01659 1.05080 1.05792 1.06420 1.06925 1.07749 1.08021 1.09528 1.10879 1.12263 1.13728 1.13951 1.18217 1.19683 1.21021 1.22868 1.24628 1.27097 1.29335 1.30930 1.35225 1.37319 1.39313 1.44654 1.50055 1.51575 1.72053 1.80083 1.81955 22.25084 22.41267 22.42478 22.50230 22.51690 22.54170 22.56364 22.57395 22.57913 22.58241 22.60736 22.64441 22.68212 22.69792 22.71235 22.72805 22.73506 22.78050 22.80186 22.80744 22.83658 41.52016 41.56093 41.56690</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="272">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="272">-18.81615 -18.79334 -18.79304 -9.96918 -9.96394 -9.95821 -9.95493 -9.95114 -9.91536 -9.91143 -9.91068 -9.91049 -9.90868 -9.90785 -9.90700 -9.90691 -9.90410 -9.90311 -9.90064 -9.89986 -9.89972 -9.89930 -9.89887 -9.89799 -1.01125 -0.98390 -0.98338 -0.79406 -0.78772 -0.77983 -0.74268 -0.70357 -0.69354 -0.68949 -0.68123 -0.67524 -0.65182 -0.63548 -0.58417 -0.57220 -0.55987 -0.55341 -0.54533 -0.52945 -0.51821 -0.49244 -0.48023 -0.47233 -0.45420 -0.43539 -0.43163 -0.42798 -0.42508 -0.40543 -0.40287 -0.40179 -0.39820 -0.39241 -0.38410 -0.37750 -0.37350 -0.37258 -0.36801 -0.35670 -0.35122 -0.34193 -0.32894 -0.32467 -0.31910 -0.31617 -0.30668 -0.29896 -0.29648 -0.28831 -0.28332 -0.27942 -0.25863 -0.23538 -0.22556 -0.22349 -0.21474 -0.19383 -0.17071 -0.06627 -0.04255 -0.03285 -0.02838 -0.02337 -0.00802 0.03019 0.03909 0.04787 0.07995 0.08799 0.09139 0.09772 0.10311 0.10576 0.11778 0.12671 0.13516 0.13799 0.14164 0.14490 0.14706 0.14952 0.15622 0.16196 0.16782 0.17066 0.17239 0.17289 0.17810 0.18852 0.19640 0.20832 0.21296 0.21565 0.21990 0.22262 0.22548 0.22765 0.23775 0.24898 0.25821 0.26724 0.27596 0.27775 0.28562 0.28949 0.29527 0.30228 0.30350 0.30734 0.31301 0.31359 0.32090 0.32505 0.32878 0.34107 0.34403 0.34655 0.35339 0.35597 0.36206 0.36658 0.37043 0.37287 0.37648 0.38016 0.38489 0.38529 0.39566 0.40136 0.40458 0.41059 0.41106 0.41533 0.41911 0.42400 0.43433 0.43582 0.43721 0.44320 0.44730 0.45727 0.45991 0.46602 0.47071 0.47929 0.49796 0.50628 0.51246 0.52361 0.52978 0.53817 0.55016 0.55718 0.57998 0.58547 0.59438 0.61106 0.61317 0.61992 0.63045 0.63648 0.64275 0.65999 0.66228 0.67371 0.67880 0.68609 0.69382 0.71395 0.71677 0.72675 0.73257 0.73912 0.75444 0.77845 0.78700 0.79372 0.82857 0.84204 0.86296 0.87280 0.88290 0.88850 0.89847 0.92434 0.92703 0.93887 0.94984 0.97507 0.98067 0.99082 1.00273 1.00808 1.00963 1.01659 1.05080 1.05792 1.06420 1.06925 1.07749 1.08021 1.09528 1.10879 1.12263 1.13728 1.13951 1.18217 1.19683 1.21021 1.22868 1.24628 1.27097 1.29335 1.30930 1.35225 1.37319 1.39313 1.44654 1.50055 1.51575 1.72053 1.80083 1.81955 22.25084 22.41267 22.42478 22.50230 22.51690 22.54170 22.56364 22.57395 22.57913 22.58241 22.60736 22.64441 22.68212 22.69792 22.71235 22.72805 22.73506 22.78050 22.80186 22.80744 22.83658 41.52016 41.56093 41.56690</array>
                     <matrix cols="272"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
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                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5840 -3.5057 -1.4794</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1216</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.5036 -115.0686 -137.3817</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.9564 7.1991 11.6345</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8523 11.5827 -10.7304 -5.9564 7.1991 11.6345</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.5359 -30.8475 0.5317 10.9987 -94.6726 -35.6934 -10.5413 -12.7102 -8.8686 -18.0174</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6624.9981 -4551.6706 -499.6365 -312.8122 -21.5887 -214.9452 -135.3096 -151.6713 -344.3850 -1421.6186 -1214.2192 -935.6831 20.9781 64.1900 24.5692</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="2.061318"
                                 y3="1.497236"
                                 z3="0.286381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.828124"
                                 y3="-1.596924"
                                 z3="0.003984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.636563"
                                 y3="-2.851788"
                                 z3="-0.17104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.384339"
                                 y3="-0.087057"
                                 z3="-0.00559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.682087"
                                 y3="-0.756196"
                                 z3="-0.062595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.643465"
                                 y3="1.272834"
                                 z3="0.193523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.675196"
                                 y3="0.247476"
                                 z3="0.1232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.919997"
                                 y3="-0.785008"
                                 z3="-0.084087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.16401"
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                                 z3="0.287173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.105585"
                                 y3="-2.100019"
                                 z3="-0.209697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.052608"
                                 y3="0.006397"
                                 z3="0.150516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.936272"
                                 y3="-0.580803"
                                 z3="0.893633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.172245"
                                 y3="-1.728157"
                                 z3="-1.113732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.48557"
                                 y3="-2.384226"
                                 z3="-0.187716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.443283"
                                 y3="-1.340692"
                                 z3="-0.015497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.401579"
                                 y3="3.671864"
                                 z3="0.852936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="-0.202247">
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                              </property>
                           </atom>
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                                 x3="-3.153667"
                                 y3="-1.278189"
                                 z3="0.835749">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.392565"
                                 y3="-2.436093"
                                 z3="-1.188788">
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                              </property>
                           </atom>
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                                 id="a20"
                                 x3="-3.389113"
                                 y3="-2.210222"
                                 z3="-0.207567">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.353049"
                                 y3="4.858948"
                                 z3="0.940824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.250391"
                                 y3="3.734649"
                                 z3="-0.109124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="-1.6848"
                                 y3="4.897892"
                                 z3="0.465351">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.927087"
                                 y3="-3.824712"
                                 z3="-1.226777">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.378052"
                                 y3="-2.908882"
                                 z3="-0.325158">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="4.796019"
                                 y3="0.793146"
                                 z3="0.29248">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.760031"
                                 y3="0.126527"
                                 z3="1.711065">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.413781"
                                 y3="-1.891337"
                                 z3="-1.887852">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="3.830065"
                                 y3="-3.420529"
                                 z3="-0.299997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.432957"
                                 y3="3.644326"
                                 z3="1.216326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.946815"
                                 y3="1.660396"
                                 z3="-0.666054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.932679"
                                 y3="-1.12525"
                                 z3="1.588835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.551504"
                                 y3="-3.145109"
                                 z3="-2.006892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.098173"
                                 y3="5.755238"
                                 z3="1.381047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.276017"
                                 y3="3.756412"
                                 z3="-0.494122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.27085"
                                 y3="5.820881"
                                 z3="0.535401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.005735"
                                 y3="-2.562793"
                                 z3="-0.114395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.204792"
                                 y3="-4.664259"
                                 z3="-1.211336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.920052"
                                 y3="-3.348363"
                                 z3="-2.226657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.936149"
                                 y3="-4.199663"
                                 z3="-1.001803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C21H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16O3/c1-23-17-10-7-14(8-11-17)20-18-12-9-16(22)13-19(18)24-21(20)15-5-3-2-4-6-15/h2-13,22H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,16,17,12,13,14,18,19,10,11,8,9,15,20,5,7,4,6,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s6;s5;s7;s8;s8;s10;s2s11s14;s9;s9;s12;s13;s3s18s19;s16;s17;s21s22;s3;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.882868 0.000000 7.999054 10.541109 0.000000 2.325401 5.649300 5.734158 0.000000 2.311614 4.230943 6.657973 1.461215 0.000000 1.438502 5.928922 6.710000 1.398604 2.293751 0.000000 1.401918 3.654720 7.946939 2.318734 1.424129 2.276892 0.000000 3.772814 6.797359 4.253470 1.481414 2.602332 2.599268 3.746252 0.000000 2.437486 7.259746 6.983418 2.652761 3.752359 1.465189 3.622869 3.383361 0.000000 3.631570 3.762453 6.784042 2.656382 1.416633 3.698178 2.438444 3.301390 5.146181 0.000000 2.491244 2.396782 9.152831 3.672778 2.499267 3.637027 1.398616 5.040650 4.896530 2.890958 0.000000 4.546178 7.880978 3.685440 2.537247 3.746686 3.252871 4.748184 1.424939 3.598595 4.456677 6.063308 0.000000 4.776967 7.090252 3.762009 2.518758 3.193244 3.743216 4.498437 1.418918 4.559332 3.420487 5.648548 2.435092 0.000000 4.161611 2.478740 8.135597 3.863650 2.432835 4.647256 2.771142 4.687990 6.109095 1.409118 2.480123 5.815326 4.794077 0.000000 3.717354 1.408481 9.206042 4.248144 2.822775 4.616581 2.380681 5.392426 6.000592 2.465587 1.412386 6.488657 5.735016 1.426828 0.000000 2.793693 7.611060 8.305988 3.855755 4.699533 2.499736 4.174719 4.742181 1.425629 6.111257 5.221020 4.853080 5.958601 6.875331 6.497327 0.000000 3.745373 8.421144 6.241357 3.243559 4.587975 2.524718 4.777662 3.382220 1.424943 5.880769 6.116610 3.340603 4.381461 7.011674 7.104155 2.450371 0.000000 5.933031 9.025851 2.385124 3.826765 4.946111 4.619348 6.067209 2.465483 4.842743 5.424767 7.351877 1.404189 2.815844 6.808102 7.644748 6.094514 4.292235 0.000000 6.122441 8.349050 2.498828 3.824804 4.548973 4.988427 5.882607 2.472833 5.606203 4.615726 7.021378 2.826090 1.412795 5.962995 7.021776 7.020187 5.155296 2.453317 0.000000 6.610328 9.240040 1.403237 4.334462 5.277526 5.343616 6.551758 2.853597 5.723243 5.495804 7.773084 2.445075 2.442954 6.876913 7.882855 7.077637 5.116094 1.418671 1.416658 0.000000 4.190295 8.986816 8.890455 5.089441 6.056276 3.796277 5.577137 5.764210 2.462958 7.469659 6.601640 5.665661 6.948542 8.274791 7.896511 1.409382 2.824922 6.746774 7.868450 7.778795 0.000000 4.873734 9.679921 7.005627 4.643055 5.969442 3.811369 6.039517 4.711463 2.460609 7.282033 7.327693 4.441545 5.658082 8.387375 8.400781 2.821781 1.409138 5.180467 6.266096 6.053748 2.442611 0.000000 5.062598 9.941807 8.317178 5.417826 6.601770 4.316915 6.383808 5.760396 2.851947 7.987082 7.546105 5.501161 6.830867 8.954801 8.758113 2.450785 2.452841 6.359147 7.551454 7.340490 1.414621 1.415291 0.000000 8.913506 11.052257 1.464775 6.608526 7.379180 7.683312 8.729254 5.157743 8.054680 7.312148 9.859475 4.895310 4.301995 8.598107 9.769411 9.429663 7.304584 3.726099 2.890243 2.451680 10.051183 8.096777 9.458306 0.000000 4.500524 4.651098 6.016860 3.008702 2.189848 4.277312 3.441832 3.138468 5.649848 1.094028 3.984767 4.229675 2.918899 2.176186 3.456986 6.756303 6.168303 4.954123 3.897042 4.819524 8.058450 7.572898 8.423283 6.434783 0.000000 2.823893 2.619333 10.122944 4.508495 3.496157 4.181339 2.196429 5.941819 5.242853 3.982589 1.091691 6.897309 6.629825 3.470383 2.184613 5.283202 6.555017 8.233048 8.018596 8.733078 6.592724 7.646282 7.673320 10.870674 5.076317 0.000000 4.302474 7.966461 4.548309 2.755149 3.971555 3.064922 4.712450 2.181542 3.188965 4.856936 6.019677 1.095250 3.429989 6.117645 6.604154 4.240090 3.094479 2.163707 3.921259 3.434451 4.996868 4.070883 4.931876 5.854353 4.817414 6.740813 0.000000 4.726080 6.528943 4.658519 2.726781 3.002128 3.932158 4.261529 2.175726 4.899533 3.034297 5.263551 3.431054 1.095973 4.282329 5.234500 6.255073 4.868584 3.911639 2.168187 3.431857 7.319252 6.179704 7.297033 4.954280 2.586131 6.253184 4.340088 0.000000 5.258966 2.722164 8.486689 4.803306 3.430575 5.694352 3.868732 5.436513 7.159162 2.173875 3.463569 6.537541 5.343164 1.097820 2.186939 7.961521 8.001082 7.392703 6.362405 7.320514 9.358837 9.391750 10.009777 8.815328 2.504952 4.363388 6.919188 4.782253 0.000000 2.422732 6.946795 8.997964 4.063975 4.589368 2.700630 3.778448 5.181358 2.177576 5.956800 4.607933 5.413645 6.409355 6.521349 5.952298 1.093870 3.439577 6.738925 7.575665 7.717225 2.177390 3.915614 3.443226 10.109671 6.732290 4.504765 4.776490 6.609836 7.612985 0.000000 4.122971 8.456285 5.276323 2.987320 4.401479 2.756561 4.897168 2.715335 2.185943 5.547156 6.276590 2.730515 3.504664 6.789594 7.089648 3.445038 1.093547 3.513856 4.153694 4.155974 3.918276 2.169068 3.439492 6.267603 5.661206 6.865619 2.835197 4.056821 7.702088 4.347665 0.000000 6.670969 9.899874 2.563892 4.717698 5.864215 5.351523 6.906264 3.462757 5.383362 6.375385 8.192325 2.182973 3.909905 7.731207 8.530946 6.506893 4.752816 1.094253 3.435906 2.167876 7.003164 5.415882 6.526364 4.025371 5.920184 9.030557 2.510435 5.005685 8.312412 7.188719 4.097317 0.000000 6.934595 8.755493 2.793540 4.687864 5.235503 5.879445 6.585235 3.453849 6.537441 5.100059 7.628938 3.920105 2.169757 6.350953 7.493238 7.960555 6.060934 3.453780 1.094193 2.193895 8.808358 7.143058 8.458903 2.591107 4.280822 8.647720 5.015301 2.481123 6.611639 8.506556 5.025573 4.349336 0.000000 4.814853 9.422469 9.945230 6.011411 6.855046 4.668994 6.209563 6.779241 3.451814 8.262278 7.085262 6.672478 7.989937 8.954683 8.436974 2.170577 3.920686 7.767941 8.939001 8.839311 1.095779 3.437898 2.180031 11.127868 8.922791 6.919327 5.936685 8.331741 10.047270 2.502944 5.014013 7.976971 9.885095 0.000000 5.848094 10.573159 6.754537 5.330020 6.718083 4.690773 6.936184 5.132588 3.448787 7.958663 8.257536 4.746811 5.906798 9.138948 9.262674 3.917451 2.168663 5.208717 6.293661 5.974581 3.437789 1.095721 2.180719 7.793347 8.131116 8.634665 4.509671 6.483205 10.101612 5.011250 2.487894 5.347947 7.102421 4.347036 0.000000 6.125650 10.995435 9.017253 6.499725 7.696834 5.412471 7.462983 6.770993 3.947513 9.080144 8.598981 6.420423 7.804777 10.049032 9.832151 3.443977 3.445164 7.160054 8.435951 8.142550 2.183493 2.183619 1.095568 10.158658 9.500727 8.676276 5.836848 8.294526 11.105076 4.349625 4.342594 7.219428 9.323680 2.516286 2.516408 0.000000 5.674759 0.989173 10.646372 6.143388 4.686194 6.600060 4.364236 7.150329 7.986013 3.928665 3.238151 8.247417 7.295115 2.527548 1.986094 8.438794 9.080176 9.297721 8.467693 9.401924 9.830049 10.383710 10.730437 11.061485 4.645391 3.590444 8.418543 6.693743 2.345997 7.823646 9.021237 10.185264 8.783336 10.311415 11.235100 11.798732 0.000000 8.914669 10.561484 2.133939 6.592778 7.158764 7.792836 8.558059 5.206646 8.353640 6.884727 9.584066 5.123640 4.222151 8.086285 9.341591 9.745297 7.765187 4.094006 2.872176 2.774019 10.495675 8.693458 10.029775 1.107605 5.919020 10.632936 6.121186 4.745369 8.181463 10.330070 6.737734 4.521016 2.382034 11.567276 8.502042 10.804138 10.482095 0.000000 8.861982 11.116051 2.133663 6.611038 7.415574 7.626628 8.725806 5.211702 7.940235 7.415260 9.869853 5.128211 4.231989 8.702949 9.828124 9.332055 7.107464 4.096836 2.880555 2.777745 9.912135 7.860032 9.258212 1.107574 6.593554 10.858185 6.129132 4.748072 8.960010 10.055474 6.030199 4.524944 2.387390 11.003348 7.495490 9.935909 11.155788 1.809436 0.000000 9.903210 12.090656 2.048380 7.606217 8.412912 8.641085 9.756944 6.137089 8.930586 8.348978 10.899268 5.717328 5.368021 9.629503 10.811065 10.274619 8.111455 4.433262 3.962591 3.328074 10.816804 8.794032 10.148499 1.099730 7.457982 11.907256 6.596630 6.050620 9.822348 10.988721 7.097028 4.491916 3.684849 11.882385 8.404355 10.780015 12.086167 1.804813 1.804836 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2433051 0.1779002 0.1059502</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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 15576 NPrTT= 80752 LenC2= 13103 LenP2D= 41315.</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= 272 RedAO= T EigKep= 4.29D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40.</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">-1033.81632412875</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.91540771352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099083584771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.06846035406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153052640535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.54728805285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.521172301208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.07919407385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.531906021002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.13961616358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060422089732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14020595606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000589792473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14033074316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124787099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14033926608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008522929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14041604692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076780836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14042660898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010562062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14042403107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002577913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14042695193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002920862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14042704375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14042704486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14042704500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14042704503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-1034.14042705</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">1.030086803437e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.131929738033e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.206823745573e+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">IVT=      243846 IEndB=      243846 NGot=   402653184 MDV=   402500235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500235 LenY=   402425810</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">Fock matrices will be formed incrementally for  20 cycles.</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">-6.23211444e-01 -1.37923465e+00 -5.82046921e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000697480 -0.000839758 0.001500035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029158086 -0.007919086 -0.000137839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010320994 -0.002587443 0.004089432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007893687 -0.008673143 -0.003137691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001180243 0.015590321 -0.000370768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004016318 0.017571035 0.003487389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002615679 -0.003795183 -0.000176180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003495491 0.004582028 0.001996089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002789950 -0.011957835 -0.001377856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010190365 -0.007960664 -0.001228191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008522605 0.003012453 0.000044910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001121404 0.004488098 0.005857437</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005231139 -0.002930633 -0.003738732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002485071 0.002313944 0.000545741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003490152 -0.001070360 -0.000263282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009252011 0.002792079 0.003820059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007566294 -0.004386306 -0.004205346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001217328 0.000578705 -0.000260262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001384846 -0.003494526 -0.003854930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005582224 0.004621618 0.010778005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004432977 0.006946123 0.003926291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008799026 -0.002399926 -0.004222821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006561907 0.010383943 0.001286857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009991348 0.001207763 0.009397917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001557005 -0.002913298 -0.000118666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003859186 0.002094274 0.000359853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000993515 0.001298283 0.001603857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002189517 0.000473223 -0.002236374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003509903 -0.007669417 -0.000543214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001431444 -0.000448016 0.000434817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000444921 -0.000898494 -0.001102187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003416683 -0.000666961 0.001799956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001715940 -0.004063020 -0.005011922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001681414 0.003668894 0.002077196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004021514 0.000083366 -0.001958068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002797594 0.004097069 0.000307488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000329590 0.001191785 0.000104834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003659271 -0.007670481 -0.003925704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000525594 0.000454716 -0.009324581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001937065 -0.005105170 -0.006223550</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029158086</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005618466</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14988486816</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14995088416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066016002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14995158061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000696448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15013572506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184144445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15014341547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007690413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15014067913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002736339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15014393592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003256794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15014401735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15014401774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15014401801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15014401801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15014401802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1034.15014402</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.029028185388e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.083902659584e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.183369646710e+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">IVT=      243846 IEndB=      243846 NGot=   402653184 MDV=   402500235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402500235 LenY=   402425810</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="272">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-18.819165 -18.797201 -18.795384 -9.974241 -9.969096 -9.963451 -9.963306 -9.955354 -9.923131 -9.919595 -9.919178 -9.916466 -9.915023 -9.913769 -9.912553 -9.912041 -9.909887 -9.909835 -9.906738 -9.905521 -9.905220 -9.904888 -9.904523 -9.902946 -1.007957 -0.972564 -0.972541 -0.789141 -0.783532 -0.775303 -0.738984 -0.701764 -0.690079 -0.685592 -0.678529 -0.672794 -0.651130 -0.634806 -0.583718 -0.568787 -0.557233 -0.554070 -0.543442 -0.529581 -0.516996 -0.489506 -0.479447 -0.470715 -0.452364 -0.434512 -0.430331 -0.427693 -0.417092 -0.406098 -0.402606 -0.401636 -0.397275 -0.391273 -0.381436 -0.377674 -0.374533 -0.373460 -0.368925 -0.351872 -0.348589 -0.339635 -0.328491 -0.326212 -0.320422 -0.316044 -0.309235 -0.300637 -0.297242 -0.287868 -0.283962 -0.279918 -0.259019 -0.233852 -0.227051 -0.223996 -0.216280 -0.197255 -0.172894 -0.074486 -0.045436 -0.038526 -0.033354 -0.027837 -0.012887 0.028081 0.033803 0.039572 0.071121 0.083521 0.086958 0.093220 0.096707 0.102949 0.110644 0.119708 0.129729 0.134750 0.139890 0.141232 0.144569 0.145935 0.151824 0.155835 0.159929 0.163529 0.166229 0.169256 0.172280 0.184569 0.194598 0.201483 0.207605 0.210697 0.211909 0.219337 0.223573 0.227748 0.236255 0.244946 0.249875 0.264871 0.273875 0.274207 0.281871 0.286365 0.287446 0.293593 0.297050 0.299543 0.305497 0.309673 0.316029 0.321592 0.327988 0.336295 0.341331 0.342300 0.348493 0.350209 0.359172 0.361908 0.366609 0.367200 0.374675 0.375003 0.376957 0.383820 0.392614 0.394508 0.400401 0.400932 0.404075 0.406406 0.411046 0.418567 0.425770 0.426941 0.431464 0.437769 0.441958 0.448357 0.453287 0.456116 0.461898 0.473491 0.488297 0.500935 0.507117 0.512284 0.517657 0.526776 0.539436 0.550549 0.570656 0.577209 0.580501 0.596394 0.603931 0.612060 0.613292 0.626223 0.631468 0.640991 0.658110 0.668314 0.669940 0.674150 0.691200 0.705477 0.714290 0.717606 0.720926 0.730904 0.745190 0.773599 0.786602 0.789145 0.820580 0.839752 0.861989 0.870562 0.880220 0.880944 0.897726 0.919369 0.921921 0.932369 0.950200 0.969598 0.972980 0.985347 0.994568 1.001127 1.005747 1.017988 1.041482 1.048982 1.059449 1.064766 1.073135 1.082470 1.088263 1.102394 1.125836 1.135099 1.143811 1.182571 1.193246 1.209346 1.224930 1.244182 1.280080 1.284200 1.310160 1.351998 1.369295 1.380301 1.438262 1.496900 1.503691 1.710305 1.786622 1.806593 22.247730 22.408214 22.422485 22.497533 22.508503 22.538430 22.555454 22.567552 22.571944 22.578658 22.602038 22.638161 22.671814 22.686861 22.697413 22.716602 22.720956 22.764768 22.782851 22.786511 22.817610 41.512639 41.554357 41.555758</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="272">29.115604 29.116468 29.116991 15.957642 15.957005 15.953067 15.953935 15.958319 15.953720 15.953953 15.952413 15.954519 15.951967 15.955064 15.954295 15.954418 15.954268 15.953514 15.954394 15.955575 15.955505 15.955953 15.954264 15.954436 2.467863 2.580497 2.540346 1.581196 1.535816 1.556340 1.679197 1.661218 1.683142 1.619976 1.720058 1.624353 1.771516 1.700079 1.630317 1.605652 1.595957 1.532101 1.501702 1.661707 1.525322 1.319193 1.575616 1.438427 1.291370 1.491796 1.400228 1.539589 1.160944 1.450152 1.361220 1.276928 1.303213 1.417378 1.298178 1.533755 1.477479 1.334425 1.341928 1.433524 1.354978 1.235346 1.718610 1.154792 1.956281 1.640929 1.528950 1.675216 1.639710 1.582471 1.976452 1.598470 1.344005 1.155550 1.377340 1.204441 1.498811 1.697929 1.556824 1.554663 1.359880 1.516803 1.439235 1.640778 1.720751 1.560326 1.765266 1.891860 2.050437 1.438463 1.385414 1.437387 1.724640 1.267555 1.780303 1.752926 1.221314 1.325897 1.240128 1.318338 1.340663 1.329722 1.516356 1.707909 1.703401 1.225625 1.610794 1.414172 1.574277 1.413676 0.992215 1.729813 1.748045 1.122394 1.573025 1.342088 1.300797 1.157542 1.288797 1.559975 1.494199 1.444961 1.344800 1.703939 1.396985 1.562080 1.754964 1.927592 1.511870 1.602046 1.473963 1.337013 1.456890 1.559091 1.471162 1.663976 1.471149 1.659499 1.961166 1.434001 1.509302 1.763780 1.741620 1.918369 1.588475 1.869359 1.867407 1.738744 1.578534 1.718062 2.243187 2.100666 1.747663 2.052460 1.685686 1.921341 1.803577 1.779945 2.050107 2.218668 1.619053 1.982041 2.046165 2.134116 2.150620 2.024829 2.116791 1.895249 1.560823 2.136462 2.038244 1.938764 1.894292 2.034837 2.105721 2.605653 2.060584 2.569649 2.249419 2.273544 3.102799 2.600446 2.317165 2.999354 2.111250 2.057532 2.429561 2.078841 2.525056 2.834789 2.540102 2.715414 2.487799 2.284305 2.511363 2.505549 2.327932 2.678396 2.349714 2.624247 2.647838 2.704792 2.881199 2.718750 2.843274 2.770955 2.786976 2.793268 2.796564 2.900394 2.891463 2.836377 2.812643 2.898463 2.966518 2.903341 2.583770 2.976427 2.703748 2.836703 2.902703 2.816124 2.821298 2.797390 2.893999 2.657190 2.831140 2.771173 2.724647 2.640635 2.882556 2.987113 2.784274 2.975668 2.828089 3.053527 2.816849 2.829443 2.880147 2.998037 2.931505 5.086279 5.380420 5.459802 57.410871 57.405148 57.406382 57.409173 57.391466 57.409117 57.405948 57.407154 57.406861 57.405034 57.401886 57.403029 57.400296 57.397368 57.397494 57.398309 57.398709 57.392507 57.382266 57.381810 57.388043 105.845591 105.841533 105.841319</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.029028185388D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3487S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Apr  9 11:11:54 2018</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.278745 -0.425839 -0.257817 0.122770 0.117417 0.093867 0.221961 0.307012 0.309851 -0.358373 -0.527477 -0.380650 -0.420266 -0.443271 0.346327 -0.385413 -0.387541 -0.366910 -0.382486 0.318092 -0.239294 -0.246915 -0.251574 -0.540435 0.255868 0.281151 0.265218 0.255523 0.223889 0.263125 0.262801 0.259995 0.247186 0.230542 0.231940 0.231648 0.355096 0.222921 0.223117 0.245693</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="78">-9.96345 -9.96331 -9.95535 -9.92313 -9.91959 -9.91918 -9.91647 -9.91502 -9.91377 -9.91255 -9.91204 -9.90989 -9.90983 -9.90674 -9.90552 -9.90522 -9.90489 -9.90452 -9.90295 -1.00796 -0.97256 -0.97254 -0.78914 -0.78353 -0.77530 -0.73898 -0.70176 -0.69008 -0.68559 -0.67853 -0.67279 -0.65113 -0.63481 -0.58372 -0.56879 -0.55723 -0.55407 -0.54344 -0.52958 -0.51700 -0.48951 -0.47945 -0.47071 -0.45236 -0.43451 -0.43033 -0.42769 -0.41709 -0.40610 -0.40261 -0.40164 -0.39727 -0.39127 -0.38144 -0.37767 -0.37453 -0.37346 -0.36893 -0.35187 -0.34859 -0.33963 -0.32849 -0.32621 -0.32042 -0.31604 -0.30924 -0.30064 -0.29724 -0.28787 -0.28396 -0.27992 -0.25902 -0.23385 -0.22705 -0.22400 -0.21628 -0.19726 -0.17289</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.07449 -0.04544 -0.03853 -0.03335 -0.02784 -0.01289 0.02808 0.03380 0.03957 0.07112 0.08352 0.08696 0.09322 0.09671 0.10295 0.11064 0.11971 0.12973 0.13475 0.13989 0.14123 0.14457 0.14593 0.15182 0.15584 0.15993 0.16353 0.16623 0.16926 0.17228 0.18457 0.19460 0.20148 0.20761 0.21070 0.21191 0.21934 0.22357 0.22775 0.23625 0.24495 0.24987 0.26487 0.27387 0.27421 0.28187 0.28636 0.28745 0.29359 0.29705 0.29954 0.30550 0.30967 0.31603 0.32159 0.32799 0.33630 0.34133 0.34230 0.34849 0.35021 0.35917 0.36191 0.36661 0.36720 0.37468 0.37500 0.37696 0.38382 0.39261 0.39451 0.40040 0.40093 0.40407 0.40641 0.41105 0.41857 0.42577 0.42694 0.43146 0.43777 0.44196 0.44836 0.45329 0.45612 0.46190 0.47349 0.48830 0.50093 0.50712 0.51228 0.51766 0.52678 0.53944 0.55055 0.57066 0.57721 0.58050 0.59639 0.60393 0.61206 0.61329 0.62622 0.63147 0.64099 0.65811 0.66831 0.66994 0.67415 0.69120 0.70548 0.71429 0.71761 0.72093 0.73090 0.74519 0.77360 0.78660 0.78914 0.82058 0.83975 0.86199 0.87056 0.88022 0.88094 0.89773 0.91937 0.92192 0.93237 0.95020 0.96960 0.97298 0.98535 0.99457 1.00113 1.00575 1.01799 1.04148 1.04898 1.05945 1.06477 1.07314 1.08247 1.08826 1.10239 1.12584 1.13510 1.14381 1.18257 1.19325 1.20935 1.22493 1.24418 1.28008 1.28420 1.31016 1.35200 1.36930 1.38030 1.43826 1.49690 1.50369 1.71030 1.78662 1.80659 22.24773 22.40821 22.42248 22.49753 22.50850 22.53843 22.55545 22.56755 22.57194 22.57866 22.60204 22.63816 22.67181 22.68686 22.69741 22.71660 22.72096 22.76477 22.78285 22.78651 22.81761 41.51264 41.55436 41.55576</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="272">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="272">1.13238 0.85926 0.95267 0.91014 1.02123 1.14995 1.24802 0.23269 0.32259 0.45851 1.13231 0.85944 0.94896 0.89982 1.05273 1.08466 1.31507 0.32365 0.28643 0.53014 1.13233 0.85936 0.94568 0.90203 1.10364 1.15017 1.17443 0.31588 0.32434 0.35646 1.17424 0.81380 0.73937 0.46867 0.90580 0.89755 0.83159 -0.13403 -0.08571 0.26965 1.17427 0.81383 0.74605 0.46143 0.89287 0.92181 0.82472 -0.10438 -0.08647 0.23344 1.17442 0.81365 0.76085 0.47185 0.71726 0.95379 0.85657 0.00181 -0.07475 0.23121 1.17438 0.81380 0.76915 0.32694 0.95111 0.76997 0.83390 -0.11772 0.06520 0.19575 1.17430 0.81385 0.74554 0.47832 0.88549 0.85126 0.87857 -0.07308 0.07549 -0.14144 1.17433 0.81382 0.75252 0.46341 0.90797 0.89311 0.81397 -0.14229 -0.09744 0.12176 1.17436 0.81401 0.74865 0.56603 0.92485 0.92458 0.76688 0.07545 0.12047 0.23835 1.17424 0.81413 0.74020 0.57374 0.92178 0.91704 0.82294 0.15946 0.13214 0.24881 1.17440 0.81395 0.75162 0.56180 0.88703 0.84315 0.87776 0.06963 0.21536 0.18699 1.17439 0.81394 0.74918 0.57939 0.90309 0.82888 0.87735 0.15020 0.16524 0.17564 1.17432 0.81415 0.74181 0.54323 0.90737 0.90920 0.81832 0.08938 0.13431 0.28223 1.17447 0.81403 0.77380 0.33203 0.76008 0.94640 0.81449 -0.02079 -0.11899 0.19979 1.17438 0.81400 0.75138 0.55962 0.93193 0.89710 0.78260 0.19350 0.04783 0.22385 1.17437 0.81395 0.75132 0.56980 0.89282 0.93105 0.79032 0.08557 0.13914 0.23037 1.17434 0.81409 0.74870 0.54847 0.91545 0.83656 0.87600 0.14221 0.14654 0.15355 1.17431 0.81410 0.74377 0.53986 0.89044 0.86569 0.88254 0.06001 0.23477 0.16565 1.17448 0.81401 0.77517 0.33304 0.77975 0.83301 0.91289 0.02135 0.05824 -0.01272 1.17441 0.81413 0.75338 0.53552 0.89938 0.91991 0.78656 0.00245 0.12703 0.22113 1.17441 0.81412 0.75416 0.52575 0.91806 0.90057 0.78758 0.17507 -0.02234 0.21225 1.17442 0.81415 0.75479 0.53826 0.90084 0.91754 0.78214 0.05446 0.11985 0.19446 1.17435 0.81432 0.74838 0.68709 0.96194 0.84145 0.83179 0.21939 0.13182 0.12695 0.51488 0.23032 0.50690 0.21746 0.51475 0.22321 0.51572 0.23325 0.51314 0.27031 0.51383 0.22456 0.51528 0.22633 0.51134 0.23497 0.51556 0.24380 0.51620 0.25718 0.51614 0.25556 0.51595 0.25505 0.48497 0.16095 0.51172 0.26718 0.51166 0.26681 0.51292 0.24027</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.287431 -0.433214 -0.264323 0.119067 0.122430 0.093329 0.217516 0.311698 0.298844 -0.353637 -0.504481 -0.381660 -0.417296 -0.414322 0.324675 -0.376184 -0.378718 -0.355925 -0.371127 0.310794 -0.233888 -0.239616 -0.250895 -0.537477 0.254797 0.275642 0.262040 0.251035 0.216547 0.261612 0.258394 0.253695 0.240645 0.226623 0.228303 0.228996 0.354080 0.221094 0.221531 0.246808</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">-6.15607188e-01 -1.36132408e+00 -6.33618922e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5647 -3.4601 -1.6105</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1249</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-130.2477 -112.7818 -138.6576</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.4938 6.6339 12.5615</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.0186 14.4472 -11.4286 -5.4938 6.6339 12.5615</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.6213 -36.7346 -2.4232 6.6353 -91.4241 -37.9385 -9.6787 -16.4446 -15.8130 -19.0631</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6864.9721 -4764.7610 -494.7043 -328.0008 -32.4116 -218.7200 -146.7534 -148.4171 -388.9695 -1453.1661 -1229.1890 -992.5408 35.9384 81.7772 19.4060</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1034.150144</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.794E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.074E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.2442798,10.7411694,-8.4968896,-4.0845121,4.9321385,9.3391888</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H16O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6156072 -1.3613241 -0.6336189</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.06131808"
                        y3="1.49723647"
                        z3="0.2863811">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000131237 -0.000132654 0.000008271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000434747 -0.000082708 -0.000020085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000276004 0.000131516 -0.000026657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000079380 0.000320090 -0.000076724</array>
                     </property>
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                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
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                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H16O3/c1-23-17-10-7-14(8-11-17)20-18-12-9-16(22)13-19(18)24-21(20)15-5-3-2-4-6-15/h2-13,22H,1H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287791</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Apr-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">
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               <parameter dictRef="cc:degfreedom">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H16O3)]</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>
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                        y3="-1.12525"
                        z3="1.58884"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.5515"
                        y3="-3.14511"
                        z3="-2.00689"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.09817"
                        y3="5.75524"
                        z3="1.38105"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.27602"
                        y3="3.75641"
                        z3="-0.49412"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.27085"
                        y3="5.82088"
                        z3="0.5354"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.00573"
                        y3="-2.56279"
                        z3="-0.1144"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.20479"
                        y3="-4.66426"
                        z3="-1.21134"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.92005"
                        y3="-3.34836"
                        z3="-2.22666"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.93615"
                        y3="-4.19966"
                        z3="-1.0018"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <formula concise="C21H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</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/C21H16O3/c1-23-17-10-7-14(8-11-17)20-18-12-9-16(22)13-19(18)24-21(20)15-5-3-2-4-6-15/h2-13,22H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,16,17,12,13,14,18,19,10,11,8,9,15,20,5,7,4,6,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s6;s5;s7;s8;s8;s10;s2s11s14;s9;s9;s12;s13;s3s18s19;s16;s17;s21s22;s3;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s2;s24;s24;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-2483.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=000287791-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=3GB</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">000287791</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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">0.000445 0.000113 0.014268 0.005036</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">-3.251351e-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">1837.3547181061</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">640</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="2.061318"
                                 y3="1.497236"
                                 z3="0.286381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.828124"
                                 y3="-1.596924"
                                 z3="0.003984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.636563"
                                 y3="-2.851788"
                                 z3="-0.17104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.384339"
                                 y3="-0.087057"
                                 z3="-0.00559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.682087"
                                 y3="-0.756196"
                                 z3="-0.062595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.643465"
                                 y3="1.272834"
                                 z3="0.193523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.675196"
                                 y3="0.247476"
                                 z3="0.1232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.919997"
                                 y3="-0.785008"
                                 z3="-0.084087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.16401"
                                 y3="2.491847"
                                 z3="0.287173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.105585"
                                 y3="-2.100019"
                                 z3="-0.209697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.052608"
                                 y3="0.006397"
                                 z3="0.150516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.936272"
                                 y3="-0.580803"
                                 z3="0.893633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.172245"
                                 y3="-1.728157"
                                 z3="-1.113732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.48557"
                                 y3="-2.384226"
                                 z3="-0.187716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.443283"
                                 y3="-1.340692"
                                 z3="-0.015497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.401579"
                                 y3="3.671864"
                                 z3="0.852936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.501218"
                                 y3="2.544801"
                                 z3="-0.202247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.153667"
                                 y3="-1.278189"
                                 z3="0.835749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.392565"
                                 y3="-2.436093"
                                 z3="-1.188788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.389113"
                                 y3="-2.210222"
                                 z3="-0.207567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.353049"
                                 y3="4.858948"
                                 z3="0.940824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.250391"
                                 y3="3.734649"
                                 z3="-0.109124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.6848"
                                 y3="4.897892"
                                 z3="0.465351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.927087"
                                 y3="-3.824712"
                                 z3="-1.226777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.378052"
                                 y3="-2.908882"
                                 z3="-0.325158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.796019"
                                 y3="0.793146"
                                 z3="0.29248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.760031"
                                 y3="0.126527"
                                 z3="1.711065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.413781"
                                 y3="-1.891337"
                                 z3="-1.887852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.830065"
                                 y3="-3.420529"
                                 z3="-0.299997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.432957"
                                 y3="3.644326"
                                 z3="1.216326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.946815"
                                 y3="1.660396"
                                 z3="-0.666054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.932679"
                                 y3="-1.12525"
                                 z3="1.588835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.551504"
                                 y3="-3.145109"
                                 z3="-2.006892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.098173"
                                 y3="5.755238"
                                 z3="1.381047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.276017"
                                 y3="3.756412"
                                 z3="-0.494122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.27085"
                                 y3="5.820881"
                                 z3="0.535401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.005735"
                                 y3="-2.562793"
                                 z3="-0.114395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.204792"
                                 y3="-4.664259"
                                 z3="-1.211336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.920052"
                                 y3="-3.348363"
                                 z3="-2.226657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.936149"
                                 y3="-4.199663"
                                 z3="-1.001803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C21H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16O3/c1-23-17-10-7-14(8-11-17)20-18-12-9-16(22)13-19(18)24-21(20)15-5-3-2-4-6-15/h2-13,22H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,16,17,12,13,14,18,19,10,11,8,9,15,20,5,7,4,6,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s6;s5;s7;s8;s8;s10;s2s11s14;s9;s9;s12;s13;s3s18s19;s16;s17;s21s22;s3;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 4.882868 0.000000 7.999053 10.541110 0.000000 2.325401 5.649300 5.734158 0.000000 2.311613 4.230943 6.657973 1.461214 0.000000 1.438501 5.928923 6.710001 1.398605 2.293751 0.000000 1.401918 3.654720 7.946939 2.318733 1.424129 2.276892 0.000000 3.772814 6.797360 4.253470 1.481415 2.602332 2.599268 3.746252 0.000000 2.437486 7.259746 6.983418 2.652761 3.752359 1.465189 3.622869 3.383361 0.000000 3.631569 3.762454 6.784041 2.656382 1.416633 3.698178 2.438444 3.301390 5.146181 0.000000 2.491244 2.396783 9.152831 3.672778 2.499267 3.637027 1.398617 5.040651 4.896530 2.890958 0.000000 4.546177 7.880979 3.685441 2.537247 3.746686 3.252871 4.748184 1.424939 3.598595 4.456676 6.063309 0.000000 4.776966 7.090252 3.762009 2.518758 3.193244 3.743216 4.498436 1.418918 4.559332 3.420487 5.648548 2.435092 0.000000 4.161611 2.478740 8.135597 3.863650 2.432835 4.647256 2.771142 4.687991 6.109095 1.409119 2.480123 5.815326 4.794077 0.000000 3.717354 1.408481 9.206042 4.248144 2.822775 4.616581 2.380682 5.392426 6.000593 2.465588 1.412387 6.488657 5.735016 1.426828 0.000000 2.793694 7.611060 8.305988 3.855756 4.699533 2.499736 4.174719 4.742181 1.425629 6.111257 5.221020 4.853079 5.958601 6.875331 6.497328 0.000000 3.745372 8.421144 6.241357 3.243559 4.587975 2.524718 4.777662 3.382219 1.424943 5.880768 6.116610 3.340603 4.381461 7.011674 7.104155 2.450371 0.000000 5.933031 9.025851 2.385124 3.826765 4.946111 4.619349 6.067209 2.465483 4.842743 5.424767 7.351878 1.404190 2.815845 6.808103 7.644748 6.094513 4.292234 0.000000 6.122440 8.349050 2.498828 3.824804 4.548973 4.988427 5.882606 2.472833 5.606203 4.615725 7.021378 2.826089 1.412794 5.962995 7.021776 7.020186 5.155295 2.453318 0.000000 6.610327 9.240040 1.403236 4.334462 5.277526 5.343617 6.551758 2.853597 5.723243 5.495803 7.773084 2.445076 2.442954 6.876913 7.882855 7.077637 5.116094 1.418671 1.416658 0.000000 4.190295 8.986815 8.890455 5.089441 6.056275 3.796276 5.577136 5.764210 2.462958 7.469659 6.601640 5.665661 6.948542 8.274791 7.896511 1.409381 2.824921 6.746773 7.868449 7.778795 0.000000 4.873733 9.679921 7.005627 4.643055 5.969442 3.811369 6.039516 4.711462 2.460608 7.282032 7.327692 4.441545 5.658081 8.387375 8.400781 2.821781 1.409138 5.180467 6.266095 6.053748 2.442610 0.000000 5.062597 9.941807 8.317177 5.417826 6.601770 4.316915 6.383808 5.760396 2.851947 7.987081 7.546105 5.501160 6.830867 8.954801 8.758113 2.450784 2.452841 6.359146 7.551453 7.340489 1.414621 1.415291 0.000000 8.913506 11.052257 1.464775 6.608525 7.379180 7.683312 8.729253 5.157743 8.054680 7.312147 9.859475 4.895310 4.301995 8.598107 9.769411 9.429663 7.304583 3.726099 2.890244 2.451679 10.051182 8.096776 9.458305 0.000000 4.500523 4.651098 6.016860 3.008702 2.189848 4.277312 3.441831 3.138469 5.649848 1.094027 3.984767 4.229675 2.918900 2.176186 3.456986 6.756302 6.168303 4.954124 3.897042 4.819524 8.058449 7.572897 8.423282 6.434784 0.000000 2.823893 2.619333 10.122944 4.508495 3.496157 4.181339 2.196429 5.941819 5.242852 3.982590 1.091690 6.897308 6.629825 3.470383 2.184614 5.283203 6.555017 8.233048 8.018596 8.733078 6.592723 7.646281 7.673320 10.870674 5.076316 0.000000 4.302473 7.966461 4.548309 2.755149 3.971555 3.064922 4.712450 2.181542 3.188964 4.856935 6.019677 1.095250 3.429989 6.117645 6.604154 4.240089 3.094478 2.163707 3.921258 3.434451 4.996867 4.070883 4.931875 5.854353 4.817414 6.740813 0.000000 4.726080 6.528943 4.658519 2.726781 3.002128 3.932158 4.261529 2.175727 4.899533 3.034297 5.263551 3.431055 1.095973 4.282329 5.234500 6.255073 4.868583 3.911640 2.168187 3.431857 7.319252 6.179703 7.297033 4.954280 2.586131 6.253184 4.340088 0.000000 5.258965 2.722164 8.486689 4.803305 3.430574 5.694351 3.868731 5.436513 7.159162 2.173875 3.463569 6.537541 5.343163 1.097820 2.186938 7.961521 8.001081 7.392703 6.362404 7.320513 9.358836 9.391749 10.009776 8.815327 2.504952 4.363388 6.919187 4.782253 0.000000 2.422732 6.946795 8.997964 4.063976 4.589368 2.700629 3.778448 5.181358 2.177576 5.956800 4.607933 5.413645 6.409354 6.521349 5.952298 1.093870 3.439577 6.738925 7.575664 7.717225 2.177390 3.915613 3.443225 10.109671 6.732290 4.504765 4.776489 6.609836 7.612985 0.000000 4.122970 8.456285 5.276323 2.987320 4.401478 2.756561 4.897168 2.715335 2.185943 5.547155 6.276589 2.730514 3.504663 6.789594 7.089648 3.445038 1.093547 3.513856 4.153693 4.155974 3.918275 2.169068 3.439493 6.267603 5.661206 6.865619 2.835196 4.056820 7.702087 4.347665 0.000000 6.670968 9.899874 2.563893 4.717699 5.864215 5.351523 6.906263 3.462757 5.383361 6.375384 8.192325 2.182973 3.909906 7.731208 8.530946 6.506892 4.752815 1.094253 3.435906 2.167876 7.003163 5.415882 6.526363 4.025371 5.920184 9.030556 2.510435 5.005685 8.312412 7.188718 4.097317 0.000000 6.934594 8.755493 2.793539 4.687864 5.235503 5.879445 6.585235 3.453849 6.537441 5.100059 7.628938 3.920105 2.169756 6.350953 7.493238 7.960555 6.060934 3.453780 1.094194 2.193894 8.808358 7.143057 8.458902 2.591107 4.280823 8.647720 5.015300 2.481124 6.611639 8.506556 5.025572 4.349336 0.000000 4.814853 9.422469 9.945230 6.011411 6.855046 4.668994 6.209563 6.779241 3.451814 8.262278 7.085262 6.672477 7.989936 8.954683 8.436974 2.170577 3.920686 7.767941 8.939001 8.839311 1.095780 3.437898 2.180031 11.127867 8.922791 6.919327 5.936684 8.331741 10.047270 2.502944 5.014013 7.976971 9.885095 0.000000 5.848094 10.573159 6.754537 5.330021 6.718083 4.690773 6.936184 5.132588 3.448787 7.958663 8.257537 4.746811 5.906799 9.138948 9.262675 3.917451 2.168664 5.208717 6.293661 5.974582 3.437790 1.095722 2.180719 7.793347 8.131116 8.634666 4.509671 6.483205 10.101612 5.011251 2.487895 5.347947 7.102421 4.347036 0.000000 6.125651 10.995436 9.017253 6.499725 7.696834 5.412471 7.462984 6.770992 3.947513 9.080144 8.598981 6.420423 7.804777 10.049032 9.832151 3.443977 3.445164 7.160054 8.435951 8.142551 2.183493 2.183620 1.095568 10.158658 9.500727 8.676276 5.836848 8.294526 11.105076 4.349625 4.342595 7.219428 9.323679 2.516286 2.516408 0.000000 5.674758 0.989172 10.646372 6.143387 4.686193 6.600060 4.364236 7.150329 7.986013 3.928665 3.238151 8.247417 7.295114 2.527547 1.986094 8.438794 9.080175 9.297722 8.467692 9.401923 9.830049 10.383709 10.730436 11.061484 4.645390 3.590444 8.418543 6.693742 2.345996 7.823646 9.021236 10.185264 8.783335 10.311415 11.235100 11.798732 0.000000 8.914668 10.561484 2.133938 6.592778 7.158764 7.792836 8.558058 5.206645 8.353640 6.884727 9.584066 5.123640 4.222151 8.086286 9.341591 9.745297 7.765186 4.094007 2.872177 2.774019 10.495675 8.693458 10.029774 1.107604 5.919021 10.632936 6.121186 4.745370 8.181463 10.330070 6.737734 4.521016 2.382034 11.567276 8.502042 10.804137 10.482094 0.000000 8.861982 11.116051 2.133662 6.611038 7.415574 7.626628 8.725805 5.211702 7.940235 7.415259 9.869853 5.128210 4.231989 8.702949 9.828124 9.332054 7.107464 4.096836 2.880555 2.777744 9.912134 7.860031 9.258212 1.107573 6.593554 10.858185 6.129131 4.748072 8.960010 10.055474 6.030198 4.524944 2.387389 11.003348 7.495489 9.935908 11.155787 1.809435 0.000000 9.903209 12.090657 2.048379 7.606217 8.412912 8.641085 9.756943 6.137088 8.930585 8.348977 10.899268 5.717328 5.368021 9.629504 10.811065 10.274619 8.111455 4.433262 3.962591 3.328074 10.816804 8.794032 10.148498 1.099731 7.457982 11.907256 6.596631 6.050620 9.822348 10.988721 7.097028 4.491916 3.684849 11.882385 8.404354 10.780015 12.086167 1.804813 1.804836 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H16O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.437298"
                                 y3="1.000523"
                                 z3="-0.022727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.36756"
                                 y3="-2.905117"
                                 z3="0.02126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.09096"
                                 y3="-1.661004"
                                 z3="0.453149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.42628"
                                 y3="-0.166918"
                                 z3="-0.003289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.529322"
                                 y3="-1.125257"
                                 z3="-0.00885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.002757"
                                 y3="1.107183"
                                 z3="-0.024202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.736132"
                                 y3="-0.369165"
                                 z3="-0.01761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.005001"
                                 y3="-0.540493"
                                 z3="0.077121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.503813"
                                 y3="2.483431"
                                 z3="-0.085647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.623068"
                                 y3="-2.538136"
                                 z3="0.034007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.020391"
                                 y3="-0.92299"
                                 z3="-0.008302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.872649"
                                 y3="0.032137"
                                 z3="1.051663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.541248"
                                 y3="-1.530897"
                                 z3="-0.785936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.899593"
                                 y3="-3.134784"
                                 z3="0.044518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.080126"
                                 y3="-2.333874"
                                 z3="0.017674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.363935"
                                 y3="3.56303"
                                 z3="0.270828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.81854"
                                 y3="2.782615"
                                 z3="-0.524203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.21787"
                                 y3="-0.358593"
                                 z3="1.148908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.892987"
                                 y3="-1.933468"
                                 z3="-0.703924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.736283"
                                 y3="-1.344182"
                                 z3="0.269993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.908587"
                                 y3="4.895274"
                                 z3="0.206472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.267574"
                                 y3="4.116954"
                                 z3="-0.584026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.410632"
                                 y3="5.181633"
                                 z3="-0.21639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.67309"
                                 y3="-2.674613"
                                 z3="-0.429623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.723726"
                                 y3="-3.159933"
                                 z3="0.072034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.932067"
                                 y3="-0.322531"
                                 z3="-0.017413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.479691"
                                 y3="0.784253"
                                 z3="1.744106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.899455"
                                 y3="-1.974801"
                                 z3="-1.555486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.989359"
                                 y3="-4.228415"
                                 z3="0.078004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.385846"
                                 y3="3.343107"
                                 z3="0.593134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.487197"
                                 y3="1.973075"
                                 z3="-0.829798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.883505"
                                 y3="0.077399"
                                 z3="1.900061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.269582"
                                 y3="-2.691391"
                                 z3="-1.397458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.583669"
                                 y3="5.711635"
                                 z3="0.486744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.286819"
                                 y3="4.32696"
                                 z3="-0.927017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.763877"
                                 y3="6.217562"
                                 z3="-0.264763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.310925"
                                 y3="-3.892392"
                                 z3="0.044579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.162213"
                                 y3="-3.650645"
                                 z3="-0.314929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.631652"
                                 y3="-2.35717"
                                 z3="-1.48992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.72157"
                                 y3="-2.765243"
                                 z3="-0.110432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a37" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a24 a40" order="S"/>
                        </bondArray>
                        <formula concise="C21H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.2228999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H16O3/c1-23-17-10-7-14(8-11-17)20-18-12-9-16(22)13-19(18)24-21(20)15-5-3-2-4-6-15/h2-13,22H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,23,21,22,16,17,12,13,14,18,19,10,11,8,9,15,20,5,7,4,6,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40OOOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s1s5;s4;s6;s5;s7;s8;s8;s10;s2s11s14;s9;s9;s12;s13;s3s18s19;s16;s17;s21s22;s3;s10;s11;s12;s13;s14;s16;s17;s18;s19;s21;s22;s23;s2;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2433052 0.1779002 0.1059503</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= 15576 NPrTT= 80752 LenC2= 13103 LenP2D= 41315.</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= 272 RedAO= T EigKep= 4.29D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40.</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">-1033.84812374034</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.93501161366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086887873321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.08179962285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146788009191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1033.57190568313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.509893939718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.09063885149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.518733168363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14934057724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058701725744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.14993502035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000594443110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15007795265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142932304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15008984410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011891448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15013903616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049192057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15014698648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007950324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15013925031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007736174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15014867458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009424274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15014897392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000299334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15014897526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15014897551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1034.15014897554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-1034.15014898</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">1.029028171140e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.083902387906e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.183369349684e+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">IVT=      244294 IEndB=      244294 NGot=   402653184 MDV=   402499787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402499787 LenY=   402425362</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">Fock matrices will be formed incrementally for  20 cycles.</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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 402652508 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 720000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 1.13D+03 2.69D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.33D+02 2.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.43D+00 8.79D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.14D-03 1.90D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.28D-07 3.72D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.14D-11 4.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 4.28D-15 3.81D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 596 with 123 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 267.88 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">331.575 -18.555 350.433 7.461 13.070 121.618</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">615.503 -28.741 705.155 12.986 46.008 220.917</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">PT5919.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Apr  9 11:36:46 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-18.81917 -18.79720 -18.79539 -9.97424 -9.96910 -9.96345 -9.96332 -9.95535 -9.92313 -9.91959 -9.91919 -9.91646 -9.91503 -9.91377 -9.91254 -9.91204 -9.90988 -9.90983 -9.90673 -9.90553 -9.90523 -9.90490 -9.90454 -9.90295 -1.00796 -0.97256 -0.97254 -0.78914 -0.78353 -0.77530 -0.73899 -0.70177 -0.69008 -0.68559 -0.67853 -0.67280 -0.65113 -0.63481 -0.58372 -0.56879 -0.55723 -0.55407 -0.54344 -0.52958 -0.51700 -0.48950 -0.47945 -0.47072 -0.45237 -0.43451 -0.43033 -0.42769 -0.41709 -0.40610 -0.40261 -0.40164 -0.39728 -0.39128 -0.38144 -0.37768 -0.37453 -0.37346 -0.36893 -0.35187 -0.34859 -0.33963 -0.32849 -0.32622 -0.32042 -0.31605 -0.30924 -0.30064 -0.29724 -0.28787 -0.28396 -0.27992 -0.25902 -0.23386 -0.22705 -0.22400 -0.21628 -0.19726 -0.17290</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="189">-0.07449 -0.04544 -0.03852 -0.03336 -0.02784 -0.01289 0.02808 0.03380 0.03958 0.07112 0.08352 0.08696 0.09323 0.09671 0.10293 0.11064 0.11970 0.12971 0.13476 0.13988 0.14123 0.14457 0.14593 0.15182 0.15584 0.15993 0.16354 0.16622 0.16925 0.17228 0.18457 0.19458 0.20148 0.20758 0.21067 0.21190 0.21933 0.22358 0.22776 0.23625 0.24495 0.24986 0.26487 0.27388 0.27420 0.28182 0.28637 0.28744 0.29359 0.29704 0.29953 0.30551 0.30966 0.31601 0.32158 0.32799 0.33628 0.34134 0.34232 0.34848 0.35020 0.35917 0.36191 0.36658 0.36720 0.37467 0.37501 0.37695 0.38382 0.39261 0.39449 0.40039 0.40091 0.40409 0.40640 0.41106 0.41862 0.42578 0.42695 0.43145 0.43778 0.44195 0.44835 0.45328 0.45612 0.46191 0.47350 0.48830 0.50094 0.50706 0.51225 0.51765 0.52677 0.53946 0.55054 0.57065 0.57722 0.58048 0.59640 0.60398 0.61205 0.61327 0.62621 0.63145 0.64101 0.65809 0.66830 0.66996 0.67411 0.69121 0.70546 0.71428 0.71759 0.72091 0.73089 0.74520 0.77360 0.78660 0.78914 0.82057 0.83974 0.86200 0.87055 0.88023 0.88093 0.89771 0.91936 0.92192 0.93235 0.95018 0.96958 0.97297 0.98536 0.99456 1.00112 1.00578 1.01802 1.04149 1.04898 1.05943 1.06474 1.07312 1.08250 1.08824 1.10239 1.12581 1.13508 1.14376 1.18255 1.19324 1.20933 1.22494 1.24415 1.28007 1.28419 1.31014 1.35199 1.36928 1.38030 1.43824 1.49692 1.50370 1.71029 1.78662 1.80661 22.24773 22.40821 22.42248 22.49753 22.50850 22.53843 22.55545 22.56755 22.57195 22.57866 22.60203 22.63816 22.67181 22.68685 22.69741 22.71660 22.72095 22.76476 22.78285 22.78651 22.81760 41.51264 41.55435 41.55576</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.287422 -0.433205 -0.264329 0.118978 0.122513 0.093360 0.217448 0.311816 0.298804 -0.353599 -0.504399 -0.381673 -0.417430 -0.414381 0.324681 -0.376222 -0.378757 -0.355975 -0.370871 0.310620 -0.233888 -0.239617 -0.250866 -0.537420 0.254783 0.275615 0.262059 0.251060 0.216581 0.261616 0.258422 0.253691 0.240607 0.226615 0.228298 0.229001 0.354081 0.221084 0.221518 0.246803</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 O O 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">-0.287422 -0.079125 -0.264329 0.118978 0.122513 0.093360 0.217448 0.311816 0.298804 -0.098816 -0.228783 -0.119614 -0.166370 -0.197799 0.324681 -0.114607 -0.120336 -0.102284 -0.130264 0.310620 -0.007273 -0.011319 -0.021865 0.151985</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">-9.54978962e-01 -1.25153222e+00 -3.93795574e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.31575347e+02 -1.85554881e+01 3.50432702e+02 7.46067632e+00 1.30702523e+01 1.21618403e+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">-1.7408 -0.0009 -0.0001 0.0005 2.4502 5.3754 31.4669 34.3442 48.7149</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">31.4542 34.3389 48.7124 57.5703 72.8530 87.2115 102.8995 136.8954 171.5777 176.8741 208.7564 231.9466 258.4706 267.5926 281.3222 296.7882 328.3985 339.5582 342.1436 397.9837 403.3417 414.9833 428.0843 439.8445 459.6443 497.7308 524.4129 528.3390 574.4576 582.4749 612.9819 614.8191 623.5827 642.9472 671.2001 681.3182 698.4695 727.9192 744.2331 752.5518 772.9653 774.4647 794.1390 816.4298 835.1567 853.5078 854.5000 860.2958 918.6029 926.4834 928.8294 945.3460 951.2635 971.5867 983.1426 987.3092 987.5636 997.2842 1004.4398 1011.1651 1038.1160 1083.8981 1097.0240 1111.2014 1112.8980 1135.2544 1156.7652 1168.8674 1171.3637 1174.3474 1179.4554 1195.7040 1212.1548 1230.1525 1269.6516 1287.7938 1302.1226 1324.7301 1350.7783 1372.0744 1380.2640 1407.9322 1420.6264 1431.9319 1437.2934 1442.8195 1467.1967 1472.2704 1476.4775 1496.9639 1507.3938 1568.4145 1575.9890 1588.0884 1598.0538 1614.1032 1623.2660 1637.3964 2959.0683 3046.7405 3118.5960 3125.9171 3126.6529 3133.6891 3137.4387 3142.5677 3155.2791 3160.5560 3162.3602 3167.8541 3169.2562 3174.4754 3191.2545 3585.3312</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">3.6122 4.9297 5.3504 4.8201 4.8214 4.2652 4.1455 5.8607 4.0364 4.6026 4.5008 1.3813 3.2369 6.1585 6.0391 6.0314 5.5082 1.4045 2.6845 5.0847 2.8618 3.0280 4.3839 3.4055 4.3065 4.6281 4.0397 3.8322 5.8029 5.9759 4.5763 5.0362 6.5209 6.2480 5.1164 6.3006 1.8152 4.2289 4.0625 7.2957 5.8628 1.9813 1.5356 1.3882 1.6945 1.4339 1.3117 3.7087 4.2222 1.3405 1.4668 1.7503 2.7950 1.3483 1.3756 6.1388 8.6682 1.3138 2.5484 5.5960 2.2530 1.8355 1.8315 1.3662 1.2626 1.5089 1.3409 1.8086 1.8487 1.1540 1.3991 1.1320 1.9997 2.9158 2.5080 2.3897 1.3654 1.3973 4.4559 4.4002 6.1466 3.8748 3.7467 2.7274 1.2567 3.3365 1.0501 1.1105 2.1331 3.1823 3.1494 7.3464 6.2286 8.1645 7.7275 6.1692 6.5531 7.7165 1.0330 1.1040 1.0891 1.0991 1.0849 1.0888 1.0894 1.0887 1.0945 1.0947 1.0948 1.0948 1.0964 1.0990 1.0938 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0021 0.0034 0.0075 0.0094 0.0151 0.0191 0.0259 0.0647 0.0700 0.0848 0.1156 0.0438 0.1274 0.2598 0.2816 0.3130 0.3500 0.0954 0.1852 0.4745 0.2743 0.3072 0.4733 0.3882 0.5361 0.6755 0.6545 0.6303 1.1283 1.1946 1.0131 1.1216 1.4940 1.5217 1.3581 1.7232 0.5218 1.3202 1.3258 2.4344 2.0638 0.7002 0.5706 0.5452 0.6964 0.6154 0.5643 1.6172 2.0991 0.6779 0.7456 0.9216 1.4902 0.7499 0.7834 3.5257 4.9809 0.7698 1.5149 3.3711 1.4305 1.2705 1.2986 0.9939 0.9214 1.1458 1.0571 1.4559 1.4945 0.9376 1.1467 0.9536 1.7311 2.5997 2.3820 2.3350 1.3640 1.4448 4.7902 4.8807 6.8994 4.5254 4.4552 3.2949 1.5296 4.0922 1.3318 1.4182 2.7398 4.2016 4.2162 10.6475 9.1148 12.1319 11.6271 9.4698 10.1736 12.1893 5.3293 6.0377 6.2406 6.3278 6.2491 6.2995 6.3184 6.3346 6.4199 6.4425 6.4507 6.4730 6.4886 6.5249 6.5633 8.0740</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.4381 0.4051 0.3100 1.8655 0.7643 1.9481 2.5900 1.3876 1.9869 1.5709 1.9783 0.6081 1.6255 1.0672 0.9701 2.4628 2.2411 103.9980 37.8405 6.2762 0.2743 0.6466 4.1482 6.1846 1.6015 1.7137 15.3869 7.6828 13.8244 21.5344 12.5758 9.6739 2.3851 7.2189 0.7055 4.4353 49.2970 1.3487 2.5696 9.7284 1.0524 63.4466 31.3749 16.7842 31.1265 20.9372 15.2261 39.4752 31.5955 0.7468 3.4889 25.5265 49.2457 0.7700 1.7453 0.5370 39.7184 0.5893 4.3379 54.4329 20.2703 43.2638 164.1588 10.2393 0.6859 27.2975 0.2450 87.2480 6.1780 15.0291 56.8736 0.5563 11.5782 195.4345 80.7239 4.4670 0.7951 4.1249 26.8814 19.0483 2.8131 138.2390 22.7888 10.1244 5.3703 1.6117 13.7020 54.6970 13.2405 33.8969 116.8610 1.4841 15.3906 15.5129 38.5725 27.0873 51.1313 98.0499 77.0872 46.6773 24.1748 30.0367 1.6997 8.2433 12.3693 10.7571 35.9222 2.9547 19.6513 12.3082 5.9949 11.6780 1.3886 70.2262</array>
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                        z3="-1.001803"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a37" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a24 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.2228999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H16O3/c1-23-17-10-7-14(8-11-17)20-18-12-9-16(22)13-19(18)24-21(20)15-5-3-2-4-6-15/h2-13,22H,1H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
