<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272656</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
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                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        x3="1.08664"
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                        z3="1.51705"/>
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                        z3="1.72354"/>
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                        y3="1.80597"
                        z3="-3.05951"/>
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                        z3="-2.48564"/>
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                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
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                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
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                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
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                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
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               <property dictRef="cml:molmass">
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               <list cmlx:templateRef="charge">
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                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C30H22O8/c1-3-38-20-13-12-15(14-21(20)37-2)22(23-25(31)16-8-4-6-10-18(16)27(33)29(23)35)24-26(32)17-9-5-7-11-19(17)28(34)30(24)36/h4-14,22,31-32H,3H2,1-2H3">
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            <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-9702.inp" -scrdir="/scratch/"</array>
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               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
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                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
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                        <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>
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                        <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>
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                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000272656</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 25 26 26 28 28 29 29 30 30 31 31 32 32 33 33 34 35 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">13 47 14 48 15 16 25 37 27 36 23 24 10 11 12 39 13 15 14 16 19 22 17 18 23 24 20 28 21 29 25 40 23 30 24 31 26 41 27 27 42 32 43 33 44 34 45 35 46 34 49 35 50 51 52 38 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.3545 1.0163 1.3714 0.9941 1.2049 1.2019 1.3742 1.4501 1.3808 1.4651 1.2033 1.2016 1.5113 1.5128 1.5186 1.1439 1.3617 1.4748 1.3553 1.4862 1.4073 1.3955 1.4833 1.4802 1.5572 1.5567 1.4105 1.3984 1.4094 1.3998 1.3971 1.0921 1.4938 1.3961 1.4964 1.3978 1.4031 1.0883 1.4259 1.3932 1.0866 1.4011 1.0932 1.3998 1.0914 1.4015 1.0934 1.4001 1.0949 1.3961 1.0906 1.397 1.0912 1.0903 1.0909 1.5163 1.1033 1.1034 1.0941 1.0959 1.0957 1.0963 1.0984 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">13 14 25 27 10 10 10 11 11 12 9 9 13 9 9 14 9 9 19 1 1 10 2 2 11 3 3 10 4 4 11 13 13 20 14 14 21 12 12 25 17 17 23 18 18 24 12 12 26 7 7 15 8 8 16 5 5 19 22 22 27 6 6 25 17 17 32 18 18 33 20 20 34 21 21 35 28 28 34 29 29 35 30 30 32 31 31 33 6 6 6 38 38 53 5 5 5 55 55 56 36 36 36 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 2 5 6 9 9 9 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">47 48 37 36 11 12 39 12 39 39 13 15 15 14 16 16 19 22 22 10 17 17 11 18 18 10 23 23 11 24 24 20 28 28 21 29 29 25 40 40 23 30 30 24 31 31 26 41 41 15 20 20 16 21 21 19 27 27 27 42 42 25 26 26 32 43 43 33 44 44 34 45 45 35 46 46 34 49 49 35 50 50 32 51 51 33 52 52 38 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">112.6172 113.2118 118.1738 117.3855 109.8306 113.868 106.755 114.4597 106.922 104.324 126.2237 114.7139 119.0433 126.038 115.4703 118.4888 118.062 122.518 119.3466 125.9981 110.6101 123.3792 117.9011 118.1014 123.9819 125.2356 120.0972 114.6673 124.8627 120.4534 114.6717 118.5784 121.5762 119.8449 118.5929 121.9205 119.4865 120.482 120.8211 118.6911 119.2673 120.1351 120.5874 119.7029 120.2578 120.0317 120.8055 120.6389 118.548 121.9379 123.6859 114.3613 122.1564 123.5767 114.2666 112.8097 127.4543 119.7221 120.1759 118.9124 120.9116 115.625 124.9004 119.4644 119.7581 119.6566 120.5852 120.0847 120.2024 119.7122 119.7902 119.5855 120.6242 119.8901 119.4521 120.6574 120.3459 119.6014 120.0527 120.27 119.7196 120.0104 120.1211 119.7217 120.1571 120.0046 119.8369 120.1584 103.0571 108.097 108.7932 112.7644 112.8851 110.7924 110.1941 109.9168 101.7217 110.9417 111.8369 111.8708 111.2721 111.4278 111.2718 107.9379 107.9551 106.7745</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="153">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">47 47 48 48 37 37 25 25 25 36 36 27 27 27 11 11 12 12 39 39 10 10 12 12 39 39 10 10 11 11 39 39 9 9 15 15 9 9 13 13 9 9 16 16 9 9 14 14 9 9 22 22 9 9 19 19 1 1 10 10 2 2 11 11 3 3 10 10 4 4 11 11 13 13 28 28 13 13 20 20 14 14 29 29 14 14 21 21 12 12 40 40 17 17 30 30 17 17 23 23 18 18 31 31 18 18 24 24 12 12 41 41 5 5 19 19 22 22 42 42 17 17 43 43 18 18 44 44 20 20 45 45 21 21 46 46 28 28 49 49 29 29 50 50 6 6 6 53 53 53 54 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">1 1 2 2 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 36 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">13 13 14 14 25 25 37 37 37 27 27 36 36 36 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 20 20 20 20 28 28 28 28 21 21 21 21 29 29 29 29 25 25 25 25 23 23 23 23 30 30 30 30 24 24 24 24 31 31 31 31 26 26 26 26 27 27 27 27 27 27 27 27 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 34 34 34 34 35 35 35 35 38 38 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">10 17 11 18 19 27 55 56 57 25 26 38 53 54 13 15 13 15 13 15 14 16 14 16 14 16 19 22 19 22 19 22 1 17 1 17 3 23 3 23 2 18 2 18 4 24 4 24 25 40 25 40 26 41 26 41 20 28 20 28 21 29 21 29 7 20 7 20 8 21 8 21 23 30 23 30 32 43 32 43 24 31 24 31 33 44 33 44 5 27 5 27 7 15 7 15 34 45 34 45 8 16 8 16 35 46 35 46 27 42 27 42 6 26 6 26 6 25 6 25 34 49 34 49 35 50 35 50 32 51 32 51 33 52 33 52 30 51 30 51 31 52 31 52 58 59 60 58 59 60 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">-2.0742 179.1884 171.6102 -9.7705 -173.1052 8.2656 58.7141 -63.8554 177.4703 -166.5453 14.629 173.0904 -67.3273 53.0501 89.0897 -92.5281 -40.7679 137.6143 -155.3343 23.0479 -59.7175 120.9102 69.8203 -109.5519 -175.1876 5.4401 -46.736 136.4043 -174.2395 8.9008 69.2617 -107.598 -1.2153 177.3694 -179.5343 -0.9496 -23.5083 156.5504 154.9989 -24.9424 -3.9902 177.4787 175.365 -3.1661 28.2909 -152.978 -151.1315 27.5996 -177.6873 1.4247 -0.725 178.387 177.4235 -1.562 0.6026 -178.3829 -167.0037 13.2605 14.2196 -165.5162 169.6305 -10.2499 -11.841 168.2785 39.3338 -142.0186 -140.7217 37.9259 -38.7947 141.395 142.4131 -37.3973 1.038 179.884 -179.2215 -0.3754 179.5163 -0.3535 -0.2163 179.9139 -0.1117 -179.1027 179.7717 0.7807 179.7419 -0.5472 -0.1375 179.5734 -178.2975 0.4494 2.5719 -178.6812 152.4868 -26.134 -26.3539 155.0253 0.7762 -179.0955 179.6069 -0.2648 -155.8483 23.959 23.145 -157.0477 -0.9498 178.82 -179.9375 -0.1677 -0.205 179.9153 178.8013 -1.0784 -0.3954 178.4985 -178.9403 -0.0465 178.7074 -0.0765 -1.4153 179.8008 0.4062 -179.5882 -179.7252 0.2803 -0.3351 179.7609 179.9526 0.0486 -0.5876 179.4927 179.2827 -0.637 0.4742 -179.679 -179.2928 0.5541 -0.0044 179.9149 179.99 -0.0907 0.1681 -179.6782 -179.9282 0.2255 177.2807 -62.1994 56.8454 60.977 -178.5031 -59.4583 -65.535 54.9848 174.0296</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">333</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 37128 NPrTT= 193374 LenC2= 28765 LenP2D= 84991.</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= 424 RedAO= T EigKep= 2.40D-04 NBF= 424</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 424 1.00D-06 EigRej= -1.00D+00 NBFU= 424</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 25 out of a maximum of 333</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="174">0.00163 0.00190 0.00307 0.00524 0.00562 0.00620 0.00874 0.00953 0.01091 0.01321 0.01411 0.01414 0.01427 0.01537 0.01548 0.01677 0.01753 0.01762 0.01845 0.01874 0.01895 0.01959 0.01991 0.02044 0.02055 0.02072 0.02082 0.02088 0.02092 0.02096 0.02098 0.02098 0.02099 0.02104 0.02107 0.02109 0.02112 0.02114 0.02119 0.02121 0.02140 0.02350 0.02432 0.02572 0.03277 0.03640 0.03841 0.04227 0.04817 0.05416 0.05473 0.05684 0.05782 0.05787 0.06491 0.07145 0.10048 0.10776 0.11041 0.13519 0.15778 0.15854 0.15938 0.15968 0.15991 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16018 0.16030 0.16052 0.16126 0.16279 0.16620 0.21320 0.21988 0.22000 0.22041 0.22419 0.22587 0.22636 0.22855 0.23692 0.23920 0.24468 0.24530 0.24608 0.24663 0.24806 0.24920 0.24942 0.24985 0.24991 0.24997 0.25006 0.25014 0.25077 0.25131 0.25545 0.25578 0.26043 0.26745 0.26966 0.28972 0.29272 0.30446 0.30845 0.30886 0.32036 0.32174 0.32372 0.32701 0.33312 0.33332 0.33575 0.33792 0.33844 0.33936 0.34004 0.34132 0.34175 0.34256 0.34294 0.34417 0.34447 0.34545 0.34568 0.34662 0.34689 0.34716 0.34756 0.34811 0.35216 0.35312 0.36742 0.37852 0.38323 0.38780 0.39912 0.40314 0.41628 0.41673 0.41747 0.43209 0.44037 0.44517 0.44746 0.45220 0.45371 0.45592 0.45653 0.45767 0.45803 0.45960 0.46066 0.46690 0.47053 0.48200 0.48738 0.50654 0.52673 0.53766 0.55091 0.69377 0.70759 0.79001 1.02600 1.03693 1.04265</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.19470496D-08.</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">0.00163228 0.00000127 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000075 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="323">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="323">2.60453 1.89347 2.64087 1.86878 2.40478 2.39213 2.64923 2.79588 2.64948 2.79444 2.38472 2.38153 2.90385 2.88747 2.91047 2.09789 2.63131 2.77264 2.61158 2.78885 2.68427 2.67398 2.79340 2.79693 2.93465 2.93255 2.69407 2.67691 2.69826 2.68097 2.65783 2.06992 2.81685 2.67410 2.82330 2.67098 2.67515 2.06737 2.71067 2.67089 2.06675 2.66896 2.06482 2.66904 2.07512 2.66517 2.06905 2.66494 2.06911 2.67569 2.06996 2.67183 2.06899 2.06915 2.06813 2.88380 2.09603 2.09599 2.09154 2.08162 2.07943 2.08836 2.08519 2.08468 1.93509 1.97303 2.06475 2.05635 1.96721 2.00962 1.82626 1.99880 1.79249 1.84041 2.19558 2.00265 2.08478 2.17035 2.02785 2.08498 2.06125 2.16046 2.06028 2.16235 1.96605 2.15473 2.03458 2.07972 2.16867 2.12802 2.07529 2.07983 2.13373 2.07893 2.07051 2.09476 2.10630 2.08212 2.08015 2.13527 2.06775 2.13001 2.10519 2.04794 2.09674 2.09636 2.09008 2.10198 2.10072 2.08035 2.10851 2.09523 2.07927 2.09455 2.13528 2.05336 2.09861 2.12940 2.05517 2.03499 2.16290 2.08326 2.10810 2.07428 2.10080 2.03630 2.17080 2.07599 2.09777 2.07537 2.11003 2.10916 2.12542 2.04860 2.10007 2.06085 2.12226 2.10488 2.05647 2.12183 2.10235 2.08796 2.09288 2.09957 2.08750 2.09611 2.08770 2.09801 2.09748 2.08408 2.10112 2.09797 1.86522 1.90459 1.90805 1.94291 1.94401 1.89839 1.92355 1.93903 1.82581 1.92321 1.91668 1.93352 1.91892 1.93537 1.93122 1.89076 1.89333 1.89316 0.03216 -3.11946 2.93052 -0.23239 -2.27227 0.93859 1.00083 -1.13600 3.06015 3.10919 -0.01688 -3.12081 -1.01798 1.05630 1.87420 -1.24754 -0.46292 2.69852 -2.47454 0.68690 -0.85709 2.28329 1.48520 -1.65760 -2.81245 0.32793 -1.22151 1.97382 2.73912 -0.34874 0.78197 -2.30589 -0.06173 3.09094 3.05916 -0.07135 0.06197 -3.08983 -3.06114 0.07025 -0.10608 3.05803 3.03675 -0.08231 0.11651 -3.03048 -3.02622 0.10997 -3.10343 0.02753 -0.01243 3.11852 3.10133 -0.01965 0.01344 -3.10754 -3.09823 0.04616 0.03340 -3.10540 -3.11397 0.03351 0.00456 -3.13115 -0.04389 3.09753 3.10760 -0.03417 -0.06572 3.07092 3.08110 -0.06545 0.00478 -3.13832 -3.13957 0.00052 3.13708 0.00147 -0.00174 -3.13735 0.04123 -3.11821 -3.10602 0.01773 3.11379 -0.03228 -0.02195 3.11516 -3.07928 -0.00362 0.07262 -3.13491 3.13869 -0.00272 -0.00140 3.14037 0.00076 3.14065 3.14086 -0.00244 3.12705 -0.00950 0.00309 -3.13345 -0.00204 -3.14156 3.12192 -0.01759 0.00160 3.13807 3.12277 -0.02395 -0.03773 3.08923 -3.10826 0.01870 3.10794 -0.01781 -0.02845 3.12899 0.00170 -3.13724 3.13719 -0.00175 0.01049 -3.13444 -3.12682 0.01144 -0.00082 3.13868 -3.14065 -0.00115 -0.00978 3.13654 3.12966 -0.00721 -0.00041 -3.13991 3.13852 -0.00097 0.00562 -3.14069 -3.13262 0.00425 3.12433 -1.06834 1.03325 1.04617 3.13669 -1.04490 -1.07588 1.01463 3.11622</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">0.000049 0.000009 0.008677 0.001632</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">-1.192469e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 11 11 12 12 13 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 25 26 26 28 28 29 29 30 30 31 31 32 32 33 33 34 35 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">13 47 14 48 15 16 25 37 27 36 23 24 10 11 12 39 13 15 14 16 19 22 17 18 23 24 20 28 21 29 25 40 23 30 24 31 26 41 27 27 42 32 43 33 44 34 45 35 46 34 49 35 50 51 52 38 53 54 55 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.3783 1.002 1.3975 0.9889 1.2726 1.2658 1.4019 1.4795 1.402 1.4788 1.2619 1.2602 1.5366 1.5279 1.5402 1.1102 1.3924 1.4673 1.382 1.4759 1.4204 1.415 1.4782 1.4801 1.5528 1.5518 1.4256 1.4166 1.4279 1.4187 1.4065 1.0954 1.4906 1.4151 1.494 1.4134 1.4156 1.094 1.4344 1.4134 1.0937 1.4124 1.0927 1.4124 1.0981 1.4104 1.0949 1.4102 1.0949 1.4159 1.0954 1.4139 1.0949 1.0949 1.0944 1.526 1.1092 1.1091 1.1068 1.1015 1.1004 1.1051 1.1034 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">13 14 25 27 10 10 10 11 11 12 9 9 13 9 9 14 9 9 19 1 1 10 2 2 11 3 3 10 4 4 11 13 13 20 14 14 21 12 12 25 17 17 23 18 18 24 12 12 26 7 7 15 8 8 16 5 5 19 22 22 27 6 6 25 17 17 32 18 18 33 20 20 34 21 21 35 28 28 34 29 29 35 30 30 32 31 31 33 6 6 6 38 38 53 5 5 5 55 55 56 36 36 36 58 58 59</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 2 5 6 9 9 9 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">47 48 37 36 11 12 39 12 39 39 13 15 15 14 16 16 19 22 22 10 17 17 11 18 18 10 23 23 11 24 24 20 28 28 21 29 29 25 40 40 23 30 30 24 31 31 26 41 41 15 20 20 16 21 21 19 27 27 27 42 42 25 26 26 32 43 43 33 44 44 34 45 45 35 46 46 34 49 49 35 50 50 32 51 51 33 52 52 38 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">110.8725 113.047 118.3064 117.8105 112.7157 115.1288 104.6363 114.5289 102.7076 105.4495 125.7964 114.7476 119.4464 124.3547 116.1882 119.4571 118.1056 123.7792 118.0464 123.8924 112.6481 123.4568 116.5715 119.1574 124.2588 121.9206 118.9081 119.1688 122.2521 119.1143 118.6329 120.022 120.682 119.2959 119.1847 122.342 118.4725 122.0391 120.6205 117.3378 120.1327 120.114 119.7532 120.4327 120.3637 119.1959 120.8087 120.0468 119.1341 120.01 122.3404 117.6496 120.241 122.0045 117.7539 116.5949 123.9259 119.3617 120.7838 118.8485 120.3669 116.6719 124.3747 118.9475 120.1936 118.9104 120.8951 120.8458 121.7787 117.375 120.3247 118.081 121.5943 120.6005 117.8295 121.5699 120.4559 119.6306 119.9134 120.2969 119.6042 120.0986 119.6159 120.2061 120.1779 119.4086 120.3855 120.2054 106.866 109.1253 109.3202 111.3223 111.3874 108.7698 110.2177 111.0962 104.6071 110.1872 109.817 110.7881 109.9465 110.8885 110.6493 108.333 108.4796 108.4711</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="152">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="152">47 47 48 48 37 37 25 25 25 36 36 27 27 27 11 11 12 12 39 39 10 10 12 12 39 39 10 10 11 11 39 39 9 9 15 15 9 9 13 13 9 9 16 16 9 9 14 14 9 9 22 22 9 9 19 19 1 1 10 10 2 2 11 11 3 3 10 10 4 4 11 11 13 13 28 28 13 13 20 20 14 14 29 29 14 14 21 21 12 12 40 40 17 17 30 30 17 17 23 23 18 18 31 31 18 18 24 24 12 12 41 41 5 5 19 19 22 22 42 42 17 17 43 43 18 18 44 44 20 20 45 45 21 21 46 46 28 28 49 49 29 29 50 50 6 6 6 53 53 53 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="152">1 1 2 2 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="152">13 13 14 14 25 25 37 37 37 27 27 36 36 36 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 20 20 20 20 28 28 28 28 21 21 21 21 29 29 29 29 25 25 25 25 23 23 23 23 30 30 30 30 24 24 24 24 31 31 31 31 26 26 26 26 27 27 27 27 27 27 27 27 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 34 34 34 34 35 35 35 35 38 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="152">10 17 11 18 19 27 55 56 57 25 26 38 53 54 13 15 13 15 13 15 14 16 14 16 14 16 19 22 19 22 19 22 1 17 1 17 3 23 3 23 2 18 2 18 4 24 4 24 25 40 25 40 26 41 26 41 20 28 20 28 21 29 21 29 7 20 7 20 8 21 8 21 23 30 23 30 32 43 32 43 24 31 24 31 33 44 33 44 5 27 5 27 7 15 7 15 34 45 34 45 8 16 8 16 35 46 35 46 27 42 27 42 6 26 6 26 6 25 6 25 34 49 34 49 35 50 35 50 32 51 32 51 33 52 33 52 30 51 30 51 31 52 31 52 58 59 60 58 59 60 58 59</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="152">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
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                                 id="a1"
                                 x3="1.086635"
                                 y3="1.235935"
                                 z3="1.517045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.068003"
                                 y3="0.134536"
                                 z3="1.72354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.086946"
                                 y3="1.805971"
                                 z3="-3.059505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.977906"
                                 y3="-1.683623"
                                 z3="-2.485639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.651291"
                                 y3="-1.137066"
                                 z3="-0.554938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.154057"
                                 y3="-3.533205"
                                 z3="0.930922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.1633"
                                 y3="4.314288"
                                 z3="-2.131532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.608834"
                                 y3="-0.524498"
                                 z3="-2.220509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.03975"
                                 y3="-0.148134"
                                 z3="-0.960761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.244864"
                                 y3="1.321139"
                                 z3="-0.750378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.444824"
                                 y3="-0.469621"
                                 z3="-0.501391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.030909"
                                 y3="-1.067836"
                                 z3="-0.400347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.759599"
                                 y3="1.887899"
                                 z3="0.375738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.933108"
                                 y3="-0.297882"
                                 z3="0.7512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.046791"
                                 y3="2.178529"
                                 z3="-1.914344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.343005"
                                 y3="-1.036727"
                                 z3="-1.540784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.066888"
                                 y3="3.334171"
                                 z3="0.494209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.333856"
                                 y3="-0.578333"
                                 z3="1.138794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.376567"
                                 y3="-0.763686"
                                 z3="-0.678085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.545345"
                                 y3="4.216376"
                                 z3="-0.47494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.282275"
                                 y3="-0.806949"
                                 z3="0.121677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.725301"
                                 y3="-2.225226"
                                 z3="0.316996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.313833"
                                 y3="3.673436"
                                 z3="-1.5697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.857636"
                                 y3="-0.759191"
                                 z3="-1.312451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.399977"
                                 y3="-1.601868"
                                 z3="-0.228551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.742285"
                                 y3="-3.077782"
                                 z3="0.772632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.077225"
                                 y3="-2.778925"
                                 z3="0.508772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.859151"
                                 y3="3.831689"
                                 z3="1.53359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-3.737024"
                                 y3="-0.619341"
                                 z3="2.478692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.812209"
                                 y3="5.584308"
                                 z3="-0.393437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.618383"
                                 y3="-1.056458"
                                 z3="0.447693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.133772"
                                 y3="5.203902"
                                 z3="1.603089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.073312"
                                 y3="-0.882824"
                                 z3="2.801615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.613765"
                                 y3="6.076693"
                                 z3="0.645491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.012678"
                                 y3="-1.099191"
                                 z3="1.790431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.878633"
                                 y3="-4.886724"
                                 z3="1.419378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="5.791591"
                                 y3="-1.989676"
                                 z3="-0.280018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="5.264955"
                                 y3="-5.467049"
                                 z3="1.620474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.008218"
                                 y3="-0.331832"
                                 z3="-2.089364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.641526"
                                 y3="0.12172"
                                 z3="-1.259911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.309287"
                                 y3="-2.494421"
                                 z3="0.520896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.469547"
                                 y3="-3.970115"
                                 z3="1.329515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.260595"
                                 y3="3.145405"
                                 z3="2.283818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.010966"
                                 y3="-0.450912"
                                 z3="3.275886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.391102"
                                 y3="6.261975"
                                 z3="-1.141119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.347846"
                                 y3="-1.213053"
                                 z3="-0.35362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.875999"
                                 y3="0.242659"
                                 z3="1.473831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.521625"
                                 y3="0.363241"
                                 z3="2.578061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.757483"
                                 y3="5.588221"
                                 z3="2.410932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.380275"
                                 y3="-0.917268"
                                 z3="3.848163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.828276"
                                 y3="7.144089"
                                 z3="0.703319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.054687"
                                 y3="-1.299197"
                                 z3="2.044027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.310487"
                                 y3="-4.802139"
                                 z3="2.361317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.293499"
                                 y3="-5.427816"
                                 z3="0.656258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.687161"
                                 y3="-2.94204"
                                 z3="-0.808322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.886639"
                                 y3="-2.149259"
                                 z3="0.800075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.618336"
                                 y3="-1.391063"
                                 z3="-0.678494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.215544"
                                 y3="-6.480086"
                                 z3="2.0367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.820295"
                                 y3="-5.516868"
                                 z3="0.674064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="5.860762"
                                 y3="-4.847998"
                                 z3="2.305599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                           <bond atomRefs2="a35 a52" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a54" order="S"/>
                           <bond atomRefs2="a36 a53" order="S"/>
                           <bond atomRefs2="a37 a56" order="S"/>
                           <bond atomRefs2="a37 a57" order="S"/>
                           <bond atomRefs2="a37 a55" order="S"/>
                           <bond atomRefs2="a38 a60" order="S"/>
                           <bond atomRefs2="a38 a59" order="S"/>
                           <bond atomRefs2="a38 a58" order="S"/>
                        </bondArray>
                        <formula concise="C30H22O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3161999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H22O8/c1-3-38-20-13-12-15(14-21(20)37-2)22(23-25(31)16-8-4-6-10-18(16)27(33)29(23)35)24-26(32)17-9-5-7-11-19(17)28(34)30(24)36/h4-14,22,31-32H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,37,36,32,33,34,35,28,29,30,31,22,26,19,12,17,18,20,21,27,25,9,10,11,13,14,23,24,15,16,1,2,7,8,3,4,5,6/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.1,34.1,35.1,36.1/rA:60OOO1O1OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s12;s17;s18;s12;s7s15s20;s8s16s21;s5s19;s22;s6s25s26;s17;s18;s20;s21;s28;s29;s30s32;s31s33;s6;s5;s36;s9;s19;s22;s26;s28;s29;s30;s31;s1;s2;s32;s33;s34;s35;s36;s36;s37;s37;s37;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1051612 0.0812102 0.0565666</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="128">-18.77296 -18.76786 -18.75616 -10.00800 -10.00365 -9.99600 -9.98836 -9.98834 -9.98022 -9.96629 -9.96561 -9.96251 -9.96191 -9.95012 -9.94589 -9.94507 -9.94003 -9.93936 -9.93355 -9.93160 -9.93126 -9.92784 -9.92341 -9.92057 -9.91906 -9.91812 -9.91668 -9.91451 -9.91325 -9.90857 -9.90108 -9.90084 -9.89625 -1.02926 -1.01488 -0.99930 -0.99337 -0.99239 -0.99200 -0.97565 -0.97086 -0.83413 -0.81006 -0.79870 -0.77833 -0.75726 -0.73470 -0.72866 -0.71826 -0.70403 -0.70052 -0.69340 -0.67728 -0.65132 -0.63668 -0.62973 -0.62798 -0.59753 -0.59469 -0.59224 -0.56996 -0.55920 -0.55337 -0.55047 -0.54642 -0.53443 -0.52938 -0.49848 -0.49279 -0.48772 -0.48587 -0.47842 -0.45934 -0.45281 -0.45094 -0.44693 -0.44485 -0.43801 -0.43570 -0.42868 -0.42108 -0.41668 -0.41081 -0.40883 -0.40267 -0.39907 -0.39730 -0.39562 -0.39144 -0.38537 -0.38479 -0.38226 -0.37593 -0.37405 -0.37017 -0.36806 -0.36470 -0.35950 -0.35883 -0.35458 -0.35434 -0.34856 -0.34828 -0.34476 -0.34024 -0.33295 -0.33156 -0.32778 -0.32411 -0.31824 -0.31370 -0.31021 -0.30191 -0.29278 -0.28124 -0.27229 -0.27037 -0.26293 -0.25716 -0.25581 -0.24859 -0.23844 -0.22983 -0.21319 -0.20611 -0.19674 -0.18448 -0.17687</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="291">-0.13993 -0.11997 -0.08956 -0.06707 -0.05549 -0.03913 -0.03339 -0.02554 -0.02343 -0.00788 -0.00671 0.01140 0.03410 0.04195 0.06288 0.06726 0.07744 0.07857 0.08171 0.08873 0.09496 0.09850 0.10314 0.10773 0.11203 0.11383 0.11668 0.12267 0.12621 0.13139 0.13781 0.13899 0.14263 0.14662 0.15031 0.15059 0.15191 0.15757 0.16264 0.17121 0.17411 0.17762 0.17829 0.18452 0.18596 0.18812 0.19062 0.19368 0.19591 0.20118 0.20508 0.20696 0.21454 0.21768 0.22024 0.22397 0.22735 0.22868 0.23215 0.23937 0.24447 0.24918 0.25016 0.25553 0.25805 0.26118 0.26286 0.26721 0.27412 0.27448 0.28135 0.28227 0.28313 0.29096 0.29220 0.29769 0.29948 0.30462 0.30600 0.30921 0.30938 0.31469 0.31715 0.31981 0.32079 0.32420 0.32912 0.33508 0.33846 0.34087 0.34443 0.34559 0.35197 0.35802 0.36002 0.36155 0.36396 0.36784 0.37035 0.37484 0.37784 0.37934 0.38480 0.38875 0.39403 0.39496 0.40084 0.40366 0.40536 0.40807 0.41217 0.41999 0.42072 0.42554 0.42918 0.43459 0.44060 0.44299 0.44666 0.45270 0.45687 0.46046 0.46622 0.46914 0.47316 0.48031 0.48942 0.49246 0.49737 0.50074 0.50499 0.51537 0.51940 0.52264 0.53056 0.53619 0.54209 0.54618 0.56444 0.56525 0.56955 0.57258 0.58242 0.58666 0.58733 0.59468 0.60069 0.60507 0.61078 0.61364 0.61721 0.61895 0.62698 0.62882 0.63393 0.64076 0.65547 0.66646 0.67379 0.68530 0.68705 0.69122 0.69530 0.71721 0.72220 0.73359 0.74118 0.75066 0.75635 0.76667 0.77450 0.77930 0.78631 0.79131 0.79360 0.81347 0.82890 0.82991 0.84290 0.84559 0.84902 0.86237 0.86356 0.86777 0.87661 0.88764 0.89034 0.90164 0.90346 0.91267 0.92083 0.92422 0.94120 0.94445 0.95149 0.95452 0.95873 0.97388 0.97933 0.98124 0.98493 0.99662 1.00969 1.01045 1.01684 1.01947 1.02276 1.03597 1.03971 1.04601 1.06378 1.07437 1.07801 1.08569 1.09512 1.10107 1.11044 1.11303 1.11906 1.12430 1.13294 1.13484 1.14069 1.15332 1.16951 1.17004 1.17937 1.19293 1.19901 1.20419 1.22045 1.25509 1.26697 1.27684 1.28124 1.29006 1.30681 1.32052 1.33464 1.34779 1.43483 1.44690 1.48084 1.51228 1.54467 1.62699 1.65293 1.69351 1.74628 1.78758 1.79656 1.83396 1.85442 22.23456 22.33740 22.37467 22.46279 22.48175 22.49469 22.54014 22.54720 22.56212 22.57024 22.57161 22.57566 22.58653 22.59103 22.60174 22.61399 22.62856 22.63919 22.66061 22.66784 22.67465 22.69328 22.69649 22.75536 22.76009 22.76996 22.77610 22.78949 22.79941 22.81677 41.50121 41.51047 41.52695 41.54985 41.55513 41.56431 41.58547 41.58955</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="424">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">35  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  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">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">60  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6385 -4.0264 12.4234</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">13.1619</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-189.1610 -192.5786 -228.1206</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1772 -22.9468 0.4815</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.1257 10.7082 -24.8338 -0.1772 -22.9468 0.4815</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-75.3938 -77.4006 85.0994 149.5906 -137.3850 113.9146 3.7341 -46.5539 69.5721 -2.6549</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11163.7642 -9248.8925 -2992.3414 603.5380 -614.9302 660.0539 525.7716 -403.1423 561.8071 -3546.3622 -2531.6204 -2322.3941 92.0294 96.1906 270.1490</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>
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                                 x3="1.548543"
                                 y3="1.194207"
                                 z3="1.538353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.336496"
                                 y3="0.394159"
                                 z3="1.689438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="-1.173253"
                                 y3="1.988709"
                                 z3="-2.374692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.508666"
                                 y3="-1.598486"
                                 z3="-2.62957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.655835"
                                 y3="-1.594244"
                                 z3="-1.197602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.303427"
                                 y3="-3.542449"
                                 z3="0.849637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-0.724791"
                                 y3="4.735722"
                                 z3="-2.07306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 y3="-2.175935"
                                 z3="-2.305187">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="1.470689"
                                 z3="-0.506966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-1.418477"
                                 y3="-0.470182"
                                 z3="-0.50985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.105161"
                                 y3="-0.968147"
                                 z3="-0.300004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.974068"
                                 y3="1.977384"
                                 z3="0.560503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.081579"
                                 y3="-0.21333"
                                 z3="0.675128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.418673"
                                 y3="2.398273"
                                 z3="-1.435405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.1031"
                                 y3="-1.228297"
                                 z3="-1.575074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.212716"
                                 y3="3.420532"
                                 z3="0.773843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.496546"
                                 y3="-0.564028"
                                 z3="0.931031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.37802"
                                 y3="-0.924723"
                                 z3="-0.928978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.643201"
                                 y3="4.377007"
                                 z3="-0.116812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.248568"
                                 y3="-1.215572"
                                 z3="-0.093047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.899988"
                                 y3="-1.925924"
                                 z3="0.721193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.198582"
                                 y3="3.925537"
                                 z3="-1.261164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.601263"
                                 y3="-1.586707"
                                 z3="-1.387412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.424579"
                                 y3="-1.786975"
                                 z3="-0.555608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.940482"
                                 y3="-2.802156"
                                 z3="1.113082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.209954"
                                 y3="-2.739832"
                                 z3="0.494894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.007894"
                                 y3="3.869335"
                                 z3="1.856852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.141077"
                                 y3="-0.269768"
                                 z3="2.16015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.873533"
                                 y3="5.758766"
                                 z3="0.083363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.609362"
                                 y3="-1.53649"
                                 z3="0.114254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="2.233539"
                                 y3="5.250396"
                                 z3="2.047933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.502571"
                                 y3="-0.588913"
                                 z3="2.358492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.667336"
                                 y3="6.199337"
                                 z3="1.162666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.243585"
                                 y3="-1.221183"
                                 z3="1.333723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="4.122198"
                                 y3="-4.504776"
                                 z3="1.957723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="5.330428"
                                 y3="-2.770732"
                                 z3="-1.788979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="5.458663"
                                 y3="-5.216043"
                                 z3="2.149473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.054572"
                                 y3="-0.084766"
                                 z3="-1.92223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.576057"
                                 y3="-0.214661"
                                 z3="-1.739155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.077436"
                                 y3="-2.009515"
                                 z3="1.205435">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.747785"
                                 y3="-3.527857"
                                 z3="1.908294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.444698"
                                 y3="3.130636"
                                 z3="2.533177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.607896"
                                 y3="0.207765"
                                 z3="2.992926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.420883"
                                 y3="6.464097"
                                 z3="-0.621203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.146374"
                                 y3="-2.035877"
                                 z3="-0.698823">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.387715"
                                 y3="0.221961"
                                 z3="1.357309">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.895399"
                                 y3="0.725505"
                                 z3="2.434946">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.853276"
                                 y3="5.58701"
                                 z3="2.886064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.981444"
                                 y3="-0.346579"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.846482"
                                 y3="7.268851"
                                 z3="1.314189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-7.29869"
                                 y3="-1.467055"
                                 z3="1.488719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="3.823831"
                                 y3="-3.953417"
                                 z3="2.872729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.317158"
                                 y3="-5.220721"
                                 z3="1.694006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.66597"
                                 y3="-3.262941"
                                 z3="-2.524656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.632042"
                                 y3="-3.488215"
                                 z3="-1.009473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.212099"
                                 y3="-2.356792"
                                 z3="-2.301005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.38512"
                                 y3="-5.938531"
                                 z3="2.982461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.745977"
                                 y3="-5.766243"
                                 z3="1.237171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="6.255276"
                                 y3="-4.490284"
                                 z3="2.385391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                           <bond atomRefs2="a35 a52" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a53" order="S"/>
                           <bond atomRefs2="a36 a54" order="S"/>
                           <bond atomRefs2="a37 a55" order="S"/>
                           <bond atomRefs2="a37 a56" order="S"/>
                           <bond atomRefs2="a37 a57" order="S"/>
                           <bond atomRefs2="a38 a58" order="S"/>
                           <bond atomRefs2="a38 a59" order="S"/>
                           <bond atomRefs2="a38 a60" order="S"/>
                        </bondArray>
                        <formula concise="C30H22O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3161999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H22O8/c1-3-38-20-13-12-15(14-21(20)37-2)22(23-25(31)16-8-4-6-10-18(16)27(33)29(23)35)24-26(32)17-9-5-7-11-19(17)28(34)30(24)36/h4-14,22,31-32H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,37,36,32,33,34,35,28,29,30,31,22,26,19,12,17,18,20,21,27,25,9,10,11,13,14,23,24,15,16,1,2,7,8,3,4,5,6/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.1,34.1,35.1,36.1/rA:60OOO1O1OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s12;s17;s18;s12;s7s15s20;s8s16s21;s5s19;s22;s6s25s26;s17;s18;s20;s21;s28;s29;s30s32;s31s33;s6;s5;s36;s9;s19;s22;s26;s28;s29;s30;s31;s1;s2;s32;s33;s34;s35;s36;s36;s37;s37;s37;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0977280 0.0793220 0.0544148</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= 388 389 389 390 390 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 37128 NPrTT= 193374 LenC2= 28396 LenP2D= 83537.</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= 424 RedAO= T EigKep= 1.37D-04 NBF= 424</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 424 1.00D-06 EigRej= -1.00D+00 NBFU= 424</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= 387 388 389 389 389 MxSgAt= 60 MxSgA2= 60.</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">-1755.24299373444</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.33936588168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096372147242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1754.25718432460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.082181557080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1754.45864866349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201464338894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1754.41173248340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.046916180090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.80561646014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.393883976740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.80367198471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001944475432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.78927642066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014395564044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87240615231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083129731650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87330775671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000901604395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87346465226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156895548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87350646499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041812730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87351203848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005573492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87350060091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011437574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87349111988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009481025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87348295810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008161776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87349957322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016615115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87354050512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040931904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87334359207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000196913048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87346993149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126339414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87346914497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000786522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87347000240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000857435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87347001492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87347001781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87347001810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87347001812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.87347001828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</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">-1755.87347002</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.749780326032e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.233898192787e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.714386719626e+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=      563086 IEndB=      563086 NGot=   939524096 MDV=   939157851</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939157851 LenY=   938977634</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">6.44635186e-01 -1.58410462e+00 4.88772473e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017357250 -0.024160092 0.012166780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001463147 -0.000569114 0.018833600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007902196 -0.031650688 -0.084211594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030503816 -0.042572738 -0.072197872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002978529 0.003232108 -0.001336300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001509304 -0.010414261 0.006239164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056982866 0.045248224 -0.042610619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053032349 0.013059655 -0.064076200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005073141 -0.009294259 -0.014298224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009555699 -0.006158573 -0.021363322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001491443 -0.003966967 -0.028109781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000156568 0.005891319 -0.000983558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006282181 0.020874751 0.013925376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018304114 -0.001015215 0.005523434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007121374 0.035757176 0.079985173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033108955 0.040637385 0.071760271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003037880 -0.011131723 -0.008097479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012699495 -0.000620886 -0.005401560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006166698 -0.002061281 0.000316874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004955444 -0.001457178 -0.005487133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002884987 0.001159860 -0.008385831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005811685 -0.006453209 0.004888265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055840924 -0.042600045 0.039843752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.050429342 -0.014629239 0.060383690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011657506 0.008461163 -0.002768415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006335394 -0.003361357 0.000804272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004476288 0.011054932 -0.005716110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005220085 -0.005650478 0.010221900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004504246 0.001921608 0.004269935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003637919 0.010120297 -0.004659973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008039034 -0.000588153 -0.006796635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006146020 0.000092121 0.009179567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000996399 0.000944452 0.013250298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031327 0.013200719 -0.003190589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012603376 -0.002726607 0.000661557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007569654 0.005770717 0.000287339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014634418 0.009601977 -0.003524722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003946408 -0.007683210 0.003015607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004308119 0.006044448 0.017251388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001698587 0.000962833 -0.000106013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004086303 -0.000097089 0.000139125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000214564 -0.004314145 0.002394235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000748588 -0.000404352 -0.000617425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000194778 -0.001200949 0.006064096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001060713 -0.000300671 -0.001289636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001100952 0.000273688 -0.001078929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001049965 0.017731879 -0.000473539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003624078 0.000491913 -0.004212299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001894504 0.001281916 0.002325534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000784618 -0.000061614 0.002427675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001092604 0.003349610 0.000244823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002329133 -0.000752876 0.001159199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002106702 -0.004746865 0.002999192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002604286 -0.003730789 0.000283723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004468159 -0.004693314 -0.001371766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005749771 -0.001993943 0.000422805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007688320 -0.002652862 -0.000291750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000581792 -0.005547244 0.002249726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000514737 -0.000368984 -0.004231038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000655675 0.002466219 0.003369937</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.084211594</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019294741</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">-1755.92697556008</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92703217803</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056617951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92707302225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040844228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92702009606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000052926200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92698644328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033652772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92695941320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000027030084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92692789214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031521061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92689215356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000035738580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92689315268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000999121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92700403415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110881470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92699966586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004368294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92700427792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004612066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92700435877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92700436115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92700436318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92700436322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92700436334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</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">-1755.92700436</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">1.747638794038e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.219653455584e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.644596433186e+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=      563086 IEndB=      563086 NGot=   939524096 MDV=   939157851</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939157851 LenY=   938977634</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="424">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424</array>
                     <array dataType="xsd:string" dictRef="x:label" size="424">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="424">-18.834079 -18.809024 -18.804521 -18.782697 -18.777670 -18.766236 -18.762886 -18.750000 -10.010601 -10.005375 -9.998061 -9.994185 -9.993386 -9.981555 -9.977157 -9.970053 -9.969687 -9.966570 -9.953546 -9.949726 -9.949358 -9.943432 -9.942418 -9.940731 -9.937440 -9.936839 -9.933785 -9.931636 -9.930163 -9.927554 -9.927065 -9.925747 -9.925569 -9.924967 -9.920468 -9.916888 -9.910769 -9.905447 -1.014599 -0.994106 -0.982785 -0.976655 -0.964458 -0.953906 -0.947526 -0.934193 -0.826076 -0.807995 -0.796085 -0.773653 -0.754088 -0.733285 -0.724006 -0.716118 -0.705781 -0.698172 -0.691855 -0.679667 -0.649247 -0.637907 -0.634252 -0.626473 -0.594545 -0.593120 -0.591275 -0.571185 -0.558839 -0.553717 -0.552310 -0.547115 -0.529833 -0.528540 -0.496751 -0.491059 -0.487028 -0.481769 -0.479128 -0.459439 -0.450985 -0.447973 -0.444093 -0.442710 -0.433232 -0.426833 -0.423451 -0.419192 -0.417492 -0.406128 -0.404852 -0.402379 -0.398572 -0.398134 -0.391686 -0.383227 -0.380656 -0.377522 -0.373634 -0.369495 -0.368442 -0.367367 -0.363901 -0.361825 -0.357055 -0.356911 -0.354732 -0.351546 -0.344897 -0.342861 -0.342611 -0.338470 -0.334182 -0.329799 -0.322544 -0.320643 -0.320188 -0.315372 -0.308151 -0.303485 -0.287282 -0.280061 -0.277746 -0.264341 -0.258195 -0.247101 -0.246203 -0.237143 -0.225975 -0.224178 -0.219901 -0.211646 -0.200162 -0.196384 -0.190197 -0.152109 -0.139064 -0.094160 -0.076766 -0.060113 -0.049875 -0.045595 -0.040262 -0.022839 -0.007174 -0.006547 0.022942 0.027945 0.039095 0.057924 0.061277 0.070876 0.073971 0.079452 0.086178 0.092923 0.095937 0.100389 0.104474 0.107142 0.114790 0.117472 0.120939 0.122352 0.125921 0.127665 0.138346 0.141904 0.146091 0.149101 0.150142 0.150908 0.153034 0.155137 0.159417 0.164917 0.167907 0.172041 0.173662 0.175156 0.179216 0.184125 0.188278 0.188460 0.191801 0.192973 0.198385 0.203065 0.206401 0.215842 0.221514 0.222272 0.225244 0.228987 0.233767 0.235401 0.242420 0.245145 0.250389 0.256453 0.257000 0.259022 0.263165 0.267247 0.268351 0.270859 0.271140 0.277929 0.281086 0.287356 0.290897 0.293595 0.294498 0.302114 0.304904 0.305811 0.309562 0.312473 0.314594 0.316962 0.319362 0.320674 0.326715 0.331530 0.332972 0.336546 0.339421 0.341848 0.344180 0.346945 0.353395 0.355189 0.355889 0.357916 0.364177 0.366876 0.369102 0.369546 0.375782 0.384469 0.387511 0.391494 0.393835 0.396242 0.399176 0.402861 0.405983 0.408799 0.409323 0.419316 0.421272 0.427275 0.430552 0.431724 0.439514 0.449576 0.451141 0.457593 0.460236 0.464938 0.474009 0.479383 0.484358 0.489562 0.495416 0.502709 0.508269 0.511603 0.515706 0.518344 0.523447 0.529158 0.539122 0.546144 0.560038 0.562339 0.564775 0.567102 0.568921 0.574550 0.580302 0.586826 0.591374 0.597145 0.600811 0.603981 0.608991 0.611986 0.625343 0.628737 0.632482 0.652230 0.660185 0.665947 0.673120 0.683637 0.688414 0.693534 0.705803 0.712308 0.719962 0.737047 0.744176 0.756721 0.762622 0.765705 0.784076 0.794134 0.805052 0.814355 0.820546 0.823271 0.833552 0.838913 0.848240 0.851796 0.855015 0.864707 0.869507 0.876385 0.879587 0.886205 0.894105 0.901476 0.905195 0.919203 0.932180 0.935263 0.935777 0.943664 0.951558 0.961071 0.965171 0.980050 0.982739 0.988738 0.995763 0.996970 1.012970 1.013431 1.024668 1.038072 1.048848 1.056362 1.063425 1.065703 1.070233 1.082796 1.088384 1.094981 1.105129 1.117001 1.125128 1.128447 1.134466 1.138445 1.151710 1.156079 1.166998 1.176170 1.182784 1.191828 1.196599 1.213524 1.226082 1.229285 1.245602 1.252048 1.254233 1.273585 1.287796 1.293326 1.308130 1.322605 1.337927 1.390953 1.445006 1.468126 1.482257 1.486949 1.668758 1.679766 1.708420 1.731750 1.750147 1.792339 1.812100 1.832078 22.230429 22.330715 22.363590 22.457946 22.468617 22.489481 22.523773 22.542743 22.550580 22.563188 22.563790 22.575413 22.579450 22.599219 22.607334 22.619405 22.627373 22.647156 22.651132 22.668854 22.676286 22.688190 22.692140 22.726897 22.744227 22.751246 22.757998 22.774214 22.782867 22.790137 41.497989 41.530255 41.533525 41.545862 41.554302 41.560648 41.566140 41.584275</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="424">29.115901 29.115115 29.115958 29.117170 29.116556 29.116626 29.116555 29.116614 15.954181 15.953590 15.954284 15.953710 15.953676 15.953668 15.955636 15.959522 15.955662 15.952651 15.954220 15.951697 15.955476 15.952262 15.955338 15.953788 15.958523 15.952233 15.951764 15.955486 15.955557 15.953961 15.955464 15.953950 15.952649 15.953932 15.954054 15.953441 15.952896 15.956286 2.569970 2.572897 2.488384 2.569625 2.567138 2.580398 2.728641 2.715870 1.554893 1.553475 1.536705 1.622129 1.623498 1.579527 1.677204 1.576395 1.678798 1.671947 1.690867 1.708497 1.832619 1.614875 1.818315 1.643346 1.497574 1.549800 1.671065 1.608345 1.666042 1.660814 1.642396 1.567372 1.675378 1.390970 1.432112 1.617954 1.349554 1.526678 1.604801 1.640631 1.415970 1.515494 1.423692 1.282753 1.406564 1.314655 1.327890 1.584696 1.429944 1.309167 1.270366 1.217518 1.308105 1.279039 1.699729 1.488749 1.753695 1.833444 1.670240 1.763763 1.767477 1.591784 1.603718 1.847841 1.397398 1.742830 1.274654 1.715495 1.647038 1.508355 1.527590 1.679445 1.472593 1.444926 1.790328 1.823001 1.587116 1.737368 1.815189 1.985116 1.915121 1.594758 1.510453 1.326578 1.518117 1.819368 1.392649 2.459601 2.266924 1.925983 1.770159 1.830248 2.160718 2.032710 2.203722 1.977292 1.988528 1.527362 1.546884 1.673014 1.536179 1.654021 1.673143 1.908089 1.863356 1.661496 1.969383 2.022156 1.913404 1.958532 1.834618 1.436278 1.341608 1.258501 1.684069 1.389784 1.609956 1.563708 1.428724 1.919310 1.161736 1.255750 1.423861 1.848600 1.431240 1.549810 1.387245 1.545676 1.575871 1.566820 1.639602 1.460345 1.454092 1.509541 1.535814 1.670299 2.068745 1.191044 2.289625 1.392017 1.580979 1.522922 1.797043 1.267642 1.627189 1.436007 1.545352 1.564171 1.269866 1.251166 1.595803 1.272920 1.636292 1.829891 1.875908 1.795546 1.419409 1.374892 1.717332 1.683402 1.450627 1.569082 1.624380 1.635731 1.705827 1.431652 1.427664 1.530962 1.467245 1.741501 1.958715 2.025220 1.489296 1.713381 1.798970 1.781347 2.058802 2.051036 1.825288 1.663041 1.863264 1.727815 1.699282 1.716615 2.123398 1.729407 1.743580 1.818708 1.720330 1.597424 1.795666 1.693526 1.909179 1.597233 1.673575 1.532538 1.740579 2.065188 1.832956 2.150933 2.081244 1.933499 1.688253 1.857992 2.014935 2.270369 1.767783 2.197967 2.048096 2.130829 2.071477 2.052610 1.869843 2.316776 1.888414 2.411193 2.180272 2.236170 2.286042 2.050580 2.275426 2.372117 2.011156 1.791298 2.440883 2.574860 2.326644 2.272548 2.563260 2.148777 2.319718 2.604013 2.057574 2.212250 2.085469 1.997471 2.067327 2.392215 2.043597 2.219989 2.288686 2.133677 2.296529 3.126405 2.619057 2.374780 2.276091 2.971983 2.279523 2.289054 1.991367 2.506870 2.550451 2.363625 2.536985 2.497938 2.605937 2.349215 2.245727 2.608337 2.588733 2.512686 2.528975 2.525555 2.461888 2.460140 2.368202 2.547498 2.603885 2.383222 2.464062 2.598007 2.621555 2.510229 2.646205 2.729611 2.862295 2.674483 2.760842 2.626606 2.618395 2.980985 2.651913 2.664768 2.623891 2.779373 2.781961 2.855618 2.884017 2.710293 2.843737 2.744118 2.739803 2.861495 2.831142 2.886026 2.872433 2.767215 2.937109 2.818298 2.833304 2.806633 2.753222 2.670884 2.651239 2.685908 2.639251 2.665246 2.922535 2.743833 2.903053 2.935301 2.863588 2.700232 2.718186 2.692842 2.883707 2.815739 2.951939 2.925276 2.875185 3.130701 2.943091 2.852325 3.009039 3.060855 3.051955 3.051752 2.922721 2.803373 3.082170 3.002131 2.796861 2.832092 3.160099 2.982466 2.923094 3.001788 3.152154 3.053954 5.129927 5.165546 5.113037 5.196900 5.400995 5.201966 5.406918 5.276870 57.414634 57.411436 57.406411 57.411481 57.412630 57.404237 57.391842 57.403428 57.410321 57.405359 57.408786 57.411819 57.410743 57.408158 57.401285 57.391830 57.396688 57.399041 57.396992 57.396745 57.400613 57.397676 57.398673 57.398190 57.388358 57.405132 57.386550 57.390955 57.385337 57.386178 105.845883 105.843195 105.843759 105.842442 105.842136 105.840454 105.840571 105.840440</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.747638794038D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT38002.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-14T10:09:16.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="424">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="424">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
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                             dictRef="g:totaloccup"
                             rows="424">1.13224 0.85945 0.94224 0.90838 1.26574 1.07721 1.13230 0.46578 0.26467 0.35021 1.13224 0.85945 0.94125 0.90590 1.18001 1.26474 1.03400 0.42440 0.47815 0.24458 1.13246 0.85917 0.97758 0.84149 0.97676 1.30712 1.11735 0.32845 0.38455 0.18933 1.13247 0.85915 0.98031 0.84317 1.32429 0.99420 1.07716 0.37961 0.27998 0.22239 1.13228 0.85938 0.94385 0.89339 0.96985 1.18740 1.29341 0.13761 0.38088 0.45623 1.13229 0.85935 0.94051 0.90640 1.15042 1.03093 1.27043 0.35676 0.21279 0.43058 1.13247 0.85916 0.97954 0.84303 1.04357 1.24398 1.10832 0.25480 0.33149 0.30744 1.13248 0.85914 0.98136 0.84362 1.23776 0.94208 1.21239 0.30879 0.30990 0.26335 1.17418 0.81384 0.70579 0.75439 0.85392 0.86513 0.95548 0.01353 0.03353 0.26092 1.17422 0.81379 0.73168 0.43848 0.85945 0.88869 0.89675 0.25015 -0.07334 -0.12468 1.17428 0.81372 0.74041 0.46304 0.90522 0.82067 0.90002 -0.05425 0.20131 -0.15231 1.17432 0.81381 0.74645 0.42398 0.90683 0.88521 0.82124 -0.18997 -0.10384 0.12113 1.17441 0.81355 0.77108 0.39565 0.81107 0.90101 0.83271 0.15145 -0.02656 0.08288 1.17439 0.81357 0.76722 0.37784 0.86608 0.80384 0.88040 -0.02331 0.18519 0.02031 1.17448 0.81366 0.78277 0.40382 0.71500 0.92081 0.88941 0.17748 0.15475 0.10670 1.17449 0.81366 0.78525 0.40377 0.92583 0.75936 0.83617 0.16735 0.12813 0.15097 1.17430 0.81371 0.75290 0.45484 0.83072 0.89999 0.89855 0.10942 -0.15271 -0.05726 1.17428 0.81374 0.74959 0.44925 0.89833 0.79785 0.93913 -0.13961 0.21523 -0.20625 1.17427 0.81392 0.74411 0.56472 0.91696 0.90305 0.83427 0.10396 0.19754 0.22372 1.17429 0.81371 0.75167 0.47221 0.83174 0.93110 0.87168 0.06658 -0.10402 -0.03231 1.17429 0.81370 0.75196 0.48743 0.92619 0.79308 0.91288 -0.10305 0.21051 -0.16943 1.17429 0.81392 0.74290 0.56894 0.93963 0.88131 0.82823 0.15289 0.09545 0.20701 1.17452 0.81360 0.78714 0.41571 0.79555 0.90810 0.80416 0.11014 0.21025 0.16084 1.17452 0.81359 0.78780 0.41261 0.91459 0.69248 0.90289 0.17622 0.16197 0.11530 1.17436 0.81383 0.76897 0.33372 0.80769 0.90891 0.85139 -0.03221 0.05677 0.15638 1.17427 0.81403 0.74309 0.53897 0.90845 0.90944 0.84195 0.00232 0.19030 0.25996 1.17433 0.81391 0.76760 0.29109 0.86530 0.85864 0.85358 0.00479 0.00402 0.13882 1.17434 0.81398 0.75265 0.54869 0.80631 0.93786 0.88575 0.18669 0.07984 0.19822 1.17431 0.81401 0.74737 0.53915 0.92948 0.78560 0.92668 0.13189 0.25268 0.07352 1.17437 0.81394 0.75524 0.55273 0.80755 0.93091 0.88262 0.18715 0.10666 0.16672 1.17438 0.81393 0.75636 0.56135 0.93088 0.73757 0.94928 0.11222 0.20893 0.12276 1.17440 0.81408 0.75697 0.52595 0.81269 0.92333 0.88020 0.20338 -0.01322 0.15350 1.17439 0.81407 0.75687 0.53557 0.91278 0.74862 0.95395 0.01403 0.21246 0.14043 1.17438 0.81411 0.75607 0.52648 0.81121 0.94549 0.86389 0.15281 0.14404 0.04367 1.17438 0.81410 0.75647 0.53140 0.94292 0.75764 0.91978 0.13824 0.22896 -0.03588 1.17441 0.81417 0.75039 0.60515 0.93599 0.71456 0.93762 0.09753 0.04752 0.16241 1.17434 0.81419 0.75415 0.67462 0.77356 0.89430 0.97651 0.10861 0.13881 0.18930 1.17420 0.81430 0.72593 0.68712 0.87064 0.92507 0.93537 0.13435 0.20472 0.22456 0.48568 0.20294 0.51139 0.20969 0.51928 0.24878 0.51950 0.23517 0.51209 0.20215 0.52146 0.28177 0.51261 0.20902 0.51048 0.20420 0.44817 0.13691 0.47174 0.15694 0.51779 0.24355 0.51644 0.23946 0.51748 0.24280 0.51587 0.23623 0.51786 0.27427 0.51559 0.26597 0.51725 0.26087 0.51470 0.24822 0.51799 0.26007 0.51125 0.27240 0.51091 0.25907 0.51001 0.25928</matrix>
                  </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="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.389881 -0.414222 -0.155013 -0.136502 -0.286772 -0.276689 -0.136448 -0.129387 -0.409392 0.206451 0.231287 0.350689 0.017598 0.045434 -0.173337 -0.158543 0.347982 0.444556 -0.496029 0.296290 0.248664 -0.397723 -0.227846 -0.223929 0.183890 -0.361300 0.230089 -0.388365 -0.381033 -0.376784 -0.370635 -0.225732 -0.257230 -0.237327 -0.234977 -0.239884 -0.521126 -0.686861 0.312173 0.273827 0.255492 0.245819 0.291819 0.196001 0.291943 0.296353 0.388372 0.363761 0.237314 0.241417 0.240543 0.247715 0.211790 0.211820 0.217602 0.256130 0.232906 0.212205 0.229068 0.235969</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.43072083e-01 -1.14945150e+00 4.93798968e+00</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">12.9604</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-187.5012 -197.4199 -223.2084</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.0505 -26.1411 3.3053</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.2086 5.2899 -20.4985 -8.0505 -26.1411 3.3053</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-181.9310 -50.7896 44.1416 167.4141 -114.2963 94.1808 41.4496 -38.9233 119.7324 6.5786</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11540.7239 -10003.9473 -3094.2135 378.0483 -770.1744 525.8278 297.4084 -467.6189 113.4140 -3670.6196 -2448.6965 -2415.5560 -34.9851 65.8888 59.5990</array>
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            <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">-1755.9270044</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.313E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.793E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.3072233,3.9329336,-15.240157,-5.9853461,-19.4352797,2.4573792</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C30H22O8)]</scalar>
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                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a38 a58" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">488.3161999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C30H22O8/c1-3-38-20-13-12-15(14-21(20)37-2)22(23-25(31)16-8-4-6-10-18(16)27(33)29(23)35)24-26(32)17-9-5-7-11-19(17)28(34)30(24)36/h4-14,22,31-32H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,37,36,32,33,34,35,28,29,30,31,22,26,19,12,17,18,20,21,27,25,9,10,11,13,14,23,24,15,16,1,2,7,8,3,4,5,6/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.1,34.1,35.1,36.1/rA:60OOO1O1OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s12;s17;s18;s12;s7s15s20;s8s16s21;s5s19;s22;s6s25s26;s17;s18;s20;s21;s28;s29;s30s32;s31s33;s6;s5;s36;s9;s19;s22;s26;s28;s29;s30;s31;s1;s2;s32;s33;s34;s35;s36;s36;s37;s37;s37;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000272656</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C30H22O8)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.54854"
                        y3="1.19421"
                        z3="1.53835"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.3365"
                        y3="0.39416"
                        z3="1.68944"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.17325"
                        y3="1.98871"
                        z3="-2.37469"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.50867"
                        y3="-1.59849"
                        z3="-2.62957"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.65584"
                        y3="-1.59424"
                        z3="-1.1976"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.30343"
                        y3="-3.54245"
                        z3="0.84964"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.72479"
                        y3="4.73572"
                        z3="-2.07306"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.23271"
                        y3="-2.17593"
                        z3="-2.30519"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.00847"
                        y3="-0.01723"
                        z3="-0.81508"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.23746"
                        y3="1.47069"
                        z3="-0.50697"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.41848"
                        y3="-0.47018"
                        z3="-0.50985"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.10516"
                        y3="-0.96815"
                        z3="-0.3000"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.97407"
                        y3="1.97738"
                        z3="0.5605"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.08158"
                        y3="-0.21333"
                        z3="0.67513"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.41867"
                        y3="2.39827"
                        z3="-1.43541"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.1031"
                        y3="-1.2283"
                        z3="-1.57507"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.21272"
                        y3="3.42053"
                        z3="0.77384"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.49655"
                        y3="-0.56403"
                        z3="0.93103"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.37802"
                        y3="-0.92472"
                        z3="-0.92898"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.6432"
                        y3="4.37701"
                        z3="-0.11681"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.24857"
                        y3="-1.21557"
                        z3="-0.09305"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.89999"
                        y3="-1.92592"
                        z3="0.72119"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.19858"
                        y3="3.92554"
                        z3="-1.26116"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.60126"
                        y3="-1.58671"
                        z3="-1.38741"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.42458"
                        y3="-1.78698"
                        z3="-0.55561"/>
                  <atom elementType="C"
                        id="a26"
                        x3="1.94048"
                        y3="-2.80216"
                        z3="1.11308"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.20995"
                        y3="-2.73983"
                        z3="0.49489"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.00789"
                        y3="3.86934"
                        z3="1.85685"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.14108"
                        y3="-0.26977"
                        z3="2.16015"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.87353"
                        y3="5.75877"
                        z3="0.08336"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-5.60936"
                        y3="-1.53649"
                        z3="0.11425"/>
                  <atom elementType="C"
                        id="a32"
                        x3="2.23354"
                        y3="5.2504"
                        z3="2.04793"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-5.50257"
                        y3="-0.58891"
                        z3="2.35849"/>
                  <atom elementType="C"
                        id="a34"
                        x3="1.66734"
                        y3="6.19934"
                        z3="1.16267"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-6.24359"
                        y3="-1.22118"
                        z3="1.33372"/>
                  <atom elementType="C"
                        id="a36"
                        x3="4.1222"
                        y3="-4.50478"
                        z3="1.95772"/>
                  <atom elementType="C"
                        id="a37"
                        x3="5.33043"
                        y3="-2.77073"
                        z3="-1.78898"/>
                  <atom elementType="C"
                        id="a38"
                        x3="5.45866"
                        y3="-5.21604"
                        z3="2.14947"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.05457"
                        y3="-0.08477"
                        z3="-1.92223"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.57606"
                        y3="-0.21466"
                        z3="-1.73916"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.07744"
                        y3="-2.00951"
                        z3="1.20544"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.74779"
                        y3="-3.52786"
                        z3="1.90829"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.4447"
                        y3="3.13064"
                        z3="2.53318"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.6079"
                        y3="0.20777"
                        z3="2.99293"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.42088"
                        y3="6.4641"
                        z3="-0.6212"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.14637"
                        y3="-2.03588"
                        z3="-0.69882"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.38772"
                        y3="0.22196"
                        z3="1.35731"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.8954"
                        y3="0.72551"
                        z3="2.43495"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.85328"
                        y3="5.58701"
                        z3="2.88606"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-5.98144"
                        y3="-0.34658"
                        z3="3.31279"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.84648"
                        y3="7.26885"
                        z3="1.31419"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-7.29869"
                        y3="-1.46706"
                        z3="1.48872"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.82383"
                        y3="-3.95342"
                        z3="2.87273"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.31716"
                        y3="-5.22072"
                        z3="1.69401"/>
                  <atom elementType="H"
                        id="a55"
                        x3="4.66597"
                        y3="-3.26294"
                        z3="-2.52466"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.63204"
                        y3="-3.48822"
                        z3="-1.00947"/>
                  <atom elementType="H"
                        id="a57"
                        x3="6.2121"
                        y3="-2.35679"
                        z3="-2.3010"/>
                  <atom elementType="H"
                        id="a58"
                        x3="5.38512"
                        y3="-5.93853"
                        z3="2.98246"/>
                  <atom elementType="H"
                        id="a59"
                        x3="5.74598"
                        y3="-5.76624"
                        z3="1.23717"/>
                  <atom elementType="H"
                        id="a60"
                        x3="6.25528"
                        y3="-4.49028"
                        z3="2.38539"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a38 a58" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a60" order="S"/>
               </bondArray>
               <formula concise="C30H22O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">488.3161999999996</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/C30H22O8/c1-3-38-20-13-12-15(14-21(20)37-2)22(23-25(31)16-8-4-6-10-18(16)27(33)29(23)35)24-26(32)17-9-5-7-11-19(17)28(34)30(24)36/h4-14,22,31-32H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,37,36,32,33,34,35,28,29,30,31,22,26,19,12,17,18,20,21,27,25,9,10,11,13,14,23,24,15,16,1,2,7,8,3,4,5,6/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.1,34.1,35.1,36.1/rA:60OOO1O1OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s12;s17;s18;s12;s7s15s20;s8s16s21;s5s19;s22;s6s25s26;s17;s18;s20;s21;s28;s29;s30s32;s31s33;s6;s5;s36;s9;s19;s22;s26;s28;s29;s30;s31;s1;s2;s32;s33;s34;s35;s36;s36;s37;s37;s37;s38;s38;s38;/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-11246.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=000272656-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000272656</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000201 0.000053 0.073611 0.022215</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.299403e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4048.3723475019</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1000</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">133</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">133</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C30H22O8</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.800455"
                                 y3="1.68774"
                                 z3="-1.394923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.378031"
                                 y3="-0.353247"
                                 z3="-1.668644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.17326"
                                 y3="1.110562"
                                 z3="2.370076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.827556"
                                 y3="-2.22764"
                                 z3="2.671602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.702282"
                                 y3="0.632072"
                                 z3="1.533811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.391999"
                                 y3="-1.245612"
                                 z3="-0.493372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.028727"
                                 y3="3.756066"
                                 z3="2.041948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.957483"
                                 y3="-3.995738"
                                 z3="2.228539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.122562"
                                 y3="-0.112957"
                                 z3="0.903684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.591002"
                                 y3="1.314473"
                                 z3="0.580739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.162067"
                                 y3="-1.17174"
                                 z3="0.539093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.313492"
                                 y3="-0.446633"
                                 z3="0.457956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.118874"
                                 y3="2.11086"
                                 z3="-0.459304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.808475"
                                 y3="-1.242608"
                                 z3="-0.680327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.646821"
                                 y3="1.82828"
                                 z3="1.460606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.471998"
                                 y3="-2.167102"
                                 z3="1.583768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.562843"
                                 y3="3.502436"
                                 z3="-0.686349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.887031"
                                 y3="-2.205479"
                                 z3="-0.996875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.389278"
                                 y3="0.175698"
                                 z3="1.145744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.553386"
                                 y3="4.082109"
                                 z3="0.159383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.303779"
                                 y3="-3.137181"
                                 z3="0.001641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.625036"
                                 y3="-1.384389"
                                 z3="-0.554877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.148008"
                                 y3="3.285645"
                                 z3="1.270254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.624106"
                                 y3="-3.175669"
                                 z3="1.331562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.732905"
                                 y3="-0.103392"
                                 z3="0.837611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.970672"
                                 y3="-1.678562"
                                 z3="-0.881547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.035277"
                                 y3="-1.040963"
                                 z3="-0.205024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.011345"
                                 y3="4.274621"
                                 z3="-1.73812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.532042"
                                 y3="-2.23431"
                                 z3="-2.260154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.977048"
                                 y3="5.415312"
                                 z3="-0.053832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.350536"
                                 y3="-4.048931"
                                 z3="-0.264319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="0.439293"
                                 y3="5.604982"
                                 z3="-1.942463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.580686"
                                 y3="-3.144868"
                                 z3="-2.517231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.423155"
                                 y3="6.179536"
                                 z3="-1.101822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="4.996614"
                                 y3="-4.054396"
                                 z3="-1.51784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-5.731209"
                                 y3="-2.175793"
                                 z3="-1.591768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-5.813081"
                                 y3="-0.103651"
                                 z3="2.177056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-7.252814"
                                 y3="-2.18824"
                                 z3="-1.707407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.10611"
                                 y3="-0.158614"
                                 z3="2.012785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.196326"
                                 y3="0.891789"
                                 z3="1.95183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.822196"
                                 y3="-1.906833"
                                 z3="-1.083399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.174821"
                                 y3="-2.406153"
                                 z3="-1.67216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.750392"
                                 y3="3.825454"
                                 z3="-2.37991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.23841"
                                 y3="-1.55923"
                                 z3="-3.074943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.738837"
                                 y3="5.827385"
                                 z3="0.615996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.636486"
                                 y3="-4.745039"
                                 z3="0.530998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.097638"
                                 y3="0.749977"
                                 z3="-1.204696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.988578"
                                 y3="-0.31272"
                                 z3="-2.445519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.003693"
                                 y3="6.195081"
                                 z3="-2.756025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.068794"
                                 y3="-3.145002"
                                 z3="-3.497271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.750486"
                                 y3="7.211844"
                                 z3="-1.263402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.809879"
                                 y3="-4.758745"
                                 z3="-1.718378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.258384"
                                 y3="-1.818726"
                                 z3="-2.529422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-5.335372"
                                 y3="-3.184259"
                                 z3="-1.354025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.414821"
                                 y3="-0.851756"
                                 z3="2.888901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.450464"
                                 y3="-0.595775"
                                 z3="1.425432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-6.377254"
                                 y3="0.667401"
                                 z3="2.722993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-7.562911"
                                 y3="-2.857715"
                                 z3="-2.530152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-7.71545"
                                 y3="-2.549366"
                                 z3="-0.772998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.635263"
                                 y3="-1.175138"
                                 z3="-1.917958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a39" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a31" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                           <bond atomRefs2="a35 a52" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a53" order="S"/>
                           <bond atomRefs2="a36 a54" order="S"/>
                           <bond atomRefs2="a37 a55" order="S"/>
                           <bond atomRefs2="a37 a56" order="S"/>
                           <bond atomRefs2="a37 a57" order="S"/>
                           <bond atomRefs2="a38 a58" order="S"/>
                           <bond atomRefs2="a38 a59" order="S"/>
                           <bond atomRefs2="a38 a60" order="S"/>
                        </bondArray>
                        <formula concise="C30H22O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">488.3161999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C30H22O8/c1-3-38-20-13-12-15(14-21(20)37-2)22(23-25(31)16-8-4-6-10-18(16)27(33)29(23)35)24-26(32)17-9-5-7-11-19(17)28(34)30(24)36/h4-14,22,31-32H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,37,36,32,33,34,35,28,29,30,31,22,26,19,12,17,18,20,21,27,25,9,10,11,13,14,23,24,15,16,1,2,7,8,3,4,5,6/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.1,34.1,35.1,36.1/rA:60OOO1O1OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s12;s17;s18;s12;s7s15s20;s8s16s21;s5s19;s22;s6s25s26;s17;s18;s20;s21;s28;s29;s30s32;s31s33;s6;s5;s36;s9;s19;s22;s26;s28;s29;s30;s31;s1;s2;s32;s33;s34;s35;s36;s36;s37;s37;s37;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0977280 0.0793220 0.0544148</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= 37128 NPrTT= 193374 LenC2= 28396 LenP2D= 83537.</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= 424 RedAO= T EigKep= 1.37D-04 NBF= 424</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 424 1.00D-06 EigRej= -1.00D+00 NBFU= 424</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= 388 389 392 393 393 MxSgAt= 60 MxSgA2= 60.</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">-1755.29701166561</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.28737292808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009638737534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1754.69359610173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.593776826347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.22138222358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.527786121852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.84042969709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.619047473510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.86951316602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029083468921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.91324775047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043734584456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92407815807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010830407597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92657102995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002492871876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92682348284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252452894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92692545913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101976291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92691412245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000011336681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92688569212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000028430331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92691393189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028239775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92703408242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000120150527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92709959284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065510417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92712673682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027143980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92681670270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000310034116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92696677377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150071066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92696242494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004348826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92696684670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004421758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92696702092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92696702554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92696702608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92696702626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92696702631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1755.92696702645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</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">-1755.92696703</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.747638979028e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.219653495932e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.644596665761e+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=      563782 IEndB=      563782 NGot=   939524096 MDV=   939157155</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939157155 LenY=   938976938</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</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= 939523068 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="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= 850000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.87D-14 1.00D-09 XBig12= 1.46D+03 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.87D-14 1.00D-09 XBig12= 6.41D+02 3.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.87D-14 1.00D-09 XBig12= 2.18D+00 1.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.87D-14 1.00D-09 XBig12= 2.14D-03 2.46D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 4 Test12= 3.87D-14 1.00D-09 XBig12= 5.55D-07 4.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 5 Test12= 3.87D-14 1.00D-09 XBig12= 5.43D-11 3.89D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.87D-14 1.00D-09 XBig12= 1.55D-14 1.57D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.53D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 947 with 183 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 383.46 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">412.417 -24.536 399.994 -2.663 -18.901 337.959</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">744.225 -83.651 710.808 38.492 -112.720 943.173</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">PT16813.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-14T11:19:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="133">-18.83407 -18.80901 -18.80455 -18.78269 -18.77767 -18.76623 -18.76290 -18.75000 -10.01060 -10.00538 -9.99804 -9.99418 -9.99340 -9.98154 -9.97715 -9.97006 -9.96969 -9.96657 -9.95355 -9.94973 -9.94936 -9.94341 -9.94242 -9.94074 -9.93744 -9.93684 -9.93377 -9.93162 -9.93015 -9.92756 -9.92705 -9.92573 -9.92555 -9.92495 -9.92047 -9.91689 -9.91078 -9.90545 -1.01460 -0.99409 -0.98280 -0.97666 -0.96446 -0.95391 -0.94753 -0.93419 -0.82608 -0.80798 -0.79608 -0.77365 -0.75408 -0.73328 -0.72401 -0.71612 -0.70578 -0.69817 -0.69186 -0.67966 -0.64925 -0.63790 -0.63425 -0.62648 -0.59455 -0.59312 -0.59128 -0.57118 -0.55883 -0.55371 -0.55230 -0.54711 -0.52983 -0.52854 -0.49675 -0.49105 -0.48702 -0.48177 -0.47913 -0.45944 -0.45098 -0.44798 -0.44410 -0.44271 -0.43323 -0.42683 -0.42345 -0.41919 -0.41749 -0.40613 -0.40485 -0.40238 -0.39856 -0.39813 -0.39168 -0.38323 -0.38066 -0.37753 -0.37363 -0.36950 -0.36844 -0.36737 -0.36390 -0.36182 -0.35706 -0.35691 -0.35473 -0.35154 -0.34489 -0.34286 -0.34261 -0.33847 -0.33418 -0.32980 -0.32254 -0.32064 -0.32018 -0.31537 -0.30815 -0.30349 -0.28729 -0.28007 -0.27775 -0.26435 -0.25818 -0.24710 -0.24620 -0.23715 -0.22597 -0.22418 -0.21991 -0.21164 -0.20016 -0.19639 -0.19020</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="291">-0.15212 -0.13906 -0.09416 -0.07676 -0.06012 -0.04987 -0.04559 -0.04027 -0.02284 -0.00716 -0.00654 0.02294 0.02795 0.03911 0.05791 0.06129 0.07087 0.07397 0.07945 0.08617 0.09296 0.09594 0.10038 0.10448 0.10715 0.11478 0.11749 0.12094 0.12236 0.12594 0.12767 0.13834 0.14190 0.14610 0.14911 0.15016 0.15090 0.15304 0.15512 0.15941 0.16493 0.16790 0.17204 0.17366 0.17515 0.17921 0.18411 0.18827 0.18845 0.19184 0.19305 0.19838 0.20306 0.20639 0.21585 0.22153 0.22224 0.22522 0.22901 0.23374 0.23540 0.24242 0.24523 0.25043 0.25650 0.25700 0.25904 0.26315 0.26727 0.26838 0.27092 0.27114 0.27790 0.28105 0.28735 0.29088 0.29359 0.29456 0.30213 0.30490 0.30579 0.30955 0.31247 0.31458 0.31697 0.31934 0.32068 0.32669 0.33151 0.33299 0.33654 0.33940 0.34185 0.34418 0.34693 0.35344 0.35518 0.35592 0.35790 0.36417 0.36690 0.36914 0.36954 0.37577 0.38446 0.38750 0.39148 0.39391 0.39624 0.39920 0.40288 0.40601 0.40880 0.40931 0.41931 0.42126 0.42730 0.43059 0.43172 0.43950 0.44959 0.45118 0.45760 0.46024 0.46494 0.47400 0.47940 0.48435 0.48956 0.49540 0.50271 0.50826 0.51161 0.51571 0.51833 0.52343 0.52916 0.53914 0.54611 0.56002 0.56233 0.56475 0.56710 0.56891 0.57453 0.58027 0.58682 0.59133 0.59713 0.60082 0.60398 0.60898 0.61198 0.62533 0.62871 0.63246 0.65221 0.66019 0.66591 0.67312 0.68365 0.68839 0.69351 0.70583 0.71228 0.71997 0.73704 0.74418 0.75672 0.76259 0.76571 0.78404 0.79413 0.80506 0.81439 0.82057 0.82329 0.83355 0.83893 0.84823 0.85180 0.85500 0.86471 0.86951 0.87638 0.87960 0.88621 0.89415 0.90148 0.90521 0.91920 0.93222 0.93527 0.93578 0.94364 0.95155 0.96109 0.96523 0.98004 0.98283 0.98874 0.99582 0.99695 1.01302 1.01349 1.02468 1.03807 1.04887 1.05636 1.06341 1.06568 1.07023 1.08279 1.08835 1.09500 1.10513 1.11706 1.12520 1.12847 1.13446 1.13847 1.15171 1.15608 1.16702 1.17621 1.18278 1.19185 1.19660 1.21352 1.22607 1.22928 1.24562 1.25208 1.25425 1.27359 1.28783 1.29332 1.30813 1.32265 1.33793 1.39095 1.44500 1.46813 1.48227 1.48696 1.66871 1.67974 1.70841 1.73176 1.75013 1.79230 1.81209 1.83209 22.23043 22.33072 22.36359 22.45795 22.46863 22.48948 22.52377 22.54274 22.55057 22.56320 22.56379 22.57543 22.57945 22.59923 22.60733 22.61940 22.62737 22.64716 22.65114 22.66885 22.67628 22.68821 22.69215 22.72689 22.74423 22.75126 22.75801 22.77421 22.78288 22.79013 41.49799 41.53025 41.53353 41.54586 41.55429 41.56064 41.56613 41.58428</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.389933 -0.414192 -0.155037 -0.136356 -0.286760 -0.276660 -0.136454 -0.129392 -0.408937 0.206534 0.231587 0.350436 0.017632 0.045374 -0.173500 -0.159205 0.348055 0.444425 -0.495565 0.296267 0.248708 -0.397993 -0.227829 -0.223880 0.183991 -0.361533 0.230103 -0.388169 -0.380901 -0.376921 -0.370648 -0.225837 -0.257242 -0.237310 -0.234926 -0.239957 -0.521251 -0.686914 0.312086 0.273752 0.255589 0.245820 0.291756 0.196001 0.291990 0.296366 0.388383 0.363765 0.237345 0.241439 0.240534 0.247695 0.211787 0.211836 0.217628 0.256191 0.232921 0.212225 0.229091 0.235993</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.001550 -0.050427 -0.155037 -0.136356 -0.286760 -0.276660 -0.136454 -0.129392 -0.096850 0.206534 0.231587 0.350436 0.017632 0.045374 -0.173500 -0.159205 0.348055 0.444425 -0.221813 0.296267 0.248708 -0.142404 -0.227829 -0.223880 0.183991 -0.115712 0.230103 -0.096413 -0.184900 -0.084931 -0.074282 0.011508 -0.015804 0.003224 0.012769 0.183666 0.185489 -0.009606</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.25938621e+00 -7.37386064e-01 -4.88573255e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.12416543e+02 -2.45360072e+01 3.99994488e+02 -2.66267624e+00 -1.89008340e+01 3.37959357e+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">-5.8627 -5.1217 -3.7184 -0.0003 0.0006 0.0008 15.8304 20.5717 22.8618</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="60">8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">510.13147</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="174">22.73 29.56 32.83 36.61 39.06 53.31 80.97 84.53 90.25 108.94 119.42 141.22 159.12 162.54 174.09 189.44 201.36 213.26 226.04 236.25 265.22 267.32 273.41 302.89 353.88 376.68 395.34 404.15 410.47 424.49 443.46 467.06 507.46 510.86 517.08 524.37 527.37 537.86 567.53 584.98 589.51 597.91 632.41 645.74 656.56 667.80 673.18 693.93 729.53 732.28 779.00 810.58 825.11 842.91 880.69 887.68 901.58 920.92 938.74 949.11 969.22 977.98 1015.87 1031.27 1039.33 1053.91 1055.77 1069.64 1088.70 1109.53 1137.75 1151.98 1199.07 1207.99 1216.39 1222.63 1245.86 1268.49 1283.28 1295.67 1306.40 1331.76 1333.31 1343.28 1359.86 1398.51 1401.36 1424.20 1439.55 1452.22 1452.35 1454.00 1487.65 1496.66 1499.91 1554.29 1563.97 1593.03 1598.83 1608.32 1617.24 1635.11 1660.58 1662.46 1678.83 1689.80 1698.25 1727.56 1739.71 1746.86 1751.03 1754.74 1799.54 1804.08 1813.04 1817.35 1836.21 1842.90 1846.29 1870.18 1878.88 1945.37 1963.75 1995.62 2000.87 2006.10 2011.05 2015.79 2020.96 2064.88 2067.67 2068.86 2095.66 2103.65 2123.05 2129.14 2131.35 2133.71 2138.17 2155.07 2190.92 2219.55 2255.00 2260.09 2262.77 2271.64 2280.00 2304.79 2314.87 2323.78 2325.31 2348.23 4257.25 4274.48 4288.32 4312.84 4343.47 4444.92 4452.60 4456.51 4469.67 4503.96 4513.14 4524.84 4528.16 4534.22 4534.33 4541.08 4555.32 4557.33 4565.51 4579.29 4785.97 5144.19</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.444501</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.376086</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1755.482466</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1755.448630</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1755.447686</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1755.550881</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">217.193</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.965</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
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                        y3="-2.802156"
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                        id="a27"
                        x3="3.209954"
                        y3="-2.739832"
                        z3="0.494894"/>
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                        id="a28"
                        x3="2.007894"
                        y3="3.869335"
                        z3="1.856852"/>
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                        id="a29"
                        x3="-4.141077"
                        y3="-0.269768"
                        z3="2.16015"/>
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                        id="a30"
                        x3="0.873533"
                        y3="5.758766"
                        z3="0.083363"/>
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                        id="a31"
                        x3="-5.609362"
                        y3="-1.53649"
                        z3="0.114254"/>
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                        id="a32"
                        x3="2.233539"
                        y3="5.250396"
                        z3="2.047933"/>
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                        id="a33"
                        x3="-5.502571"
                        y3="-0.588913"
                        z3="2.358492"/>
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                        id="a34"
                        x3="1.667336"
                        y3="6.199337"
                        z3="1.162666"/>
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                        id="a35"
                        x3="-6.243585"
                        y3="-1.221183"
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                        id="a36"
                        x3="4.122198"
                        y3="-4.504776"
                        z3="1.957723"/>
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                        id="a37"
                        x3="5.330428"
                        y3="-2.770732"
                        z3="-1.788979"/>
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                        id="a38"
                        x3="5.458663"
                        y3="-5.216043"
                        z3="2.149473"/>
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                        id="a39"
                        x3="0.054572"
                        y3="-0.084766"
                        z3="-1.92223"/>
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                        x3="2.576057"
                        y3="-0.214661"
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                        x3="-0.077436"
                        y3="-2.009515"
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                        y3="-3.527857"
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                        y3="3.130636"
                        z3="2.533177"/>
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                        x3="-3.607896"
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                        id="a45"
                        x3="0.420883"
                        y3="6.464097"
                        z3="-0.621203"/>
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                        id="a46"
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                        z3="-0.698823"/>
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                        id="a52"
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                        y3="-3.953417"
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                        id="a59"
                        x3="5.745977"
                        y3="-5.766243"
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                        id="a60"
                        x3="6.255276"
                        y3="-4.490284"
                        z3="2.385391"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a39" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a31" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a35 a52" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a53" order="S"/>
                  <bond atomRefs2="a36 a54" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a37 a56" order="S"/>
                  <bond atomRefs2="a37 a57" order="S"/>
                  <bond atomRefs2="a38 a58" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
                  <bond atomRefs2="a38 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">488.3161999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C30H22O8/c1-3-38-20-13-12-15(14-21(20)37-2)22(23-25(31)16-8-4-6-10-18(16)27(33)29(23)35)24-26(32)17-9-5-7-11-19(17)28(34)30(24)36/h4-14,22,31-32H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:38,37,36,32,33,34,35,28,29,30,31,22,26,19,12,17,18,20,21,27,25,9,10,11,13,14,23,24,15,16,1,2,7,8,3,4,5,6/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.1,34.1,35.1,36.1/rA:60OOO1O1OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s1s10;s2s11;s3s10;s4s11;s13;s14;s12;s17;s18;s12;s7s15s20;s8s16s21;s5s19;s22;s6s25s26;s17;s18;s20;s21;s28;s29;s30s32;s31s33;s6;s5;s36;s9;s19;s22;s26;s28;s29;s30;s31;s1;s2;s32;s33;s34;s35;s36;s36;s37;s37;s37;s38;s38;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
