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        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
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               </parameter>
               <parameter dictRef="cc:hostname">
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               <parameter dictRef="cc:jobname">
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               </parameter>
               <parameter dictRef="cc:version">
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                  <scalar dataType="xsd:string">21-Mar-2024</scalar>
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               <parameter dictRef="cc:program">
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                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
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                  <scalar dataType="xsd:integer">74</scalar>
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2SVP</scalar>
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               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RwB97XD</scalar>
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf(smd,solvent=acetonitrile)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
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               <parameter dictRef="g:keyword">
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                  <scalar dataType="xsd:string">nosymm</scalar>
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               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">/usr/local/CompChem/Gaussian/g16/g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=CoIII_ald_iso_ins2_alky_prod_cycle.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=CoIII_ald_iso_ins2_alky_prod_cycle.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-58/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3</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=2,8=3,13=1,38=5,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">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=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 42 42 42 44 44 44 46 46 49 49 49 54 54 54 57 57 58 58 59 59 60 60 61 61 63 63 65 69 70 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">7 13 32 41 48 70 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 43 44 49 69 45 46 53 47 48 50 51 52 55 56 57 58 69 59 60 61 62 63 64 65 66 65 67 68 70 71 72 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="79">1.9304 1.9587 1.8999 2.0043 1.9377 1.9429 1.3862 1.3466 1.4757 1.3919 1.0919 1.388 1.5133 1.3893 1.0883 1.3297 1.0894 1.3897 1.3466 1.3887 1.0865 1.3302 1.3939 1.5157 1.3901 1.0907 1.0889 1.3332 1.334 1.333 1.3564 1.3657 1.3665 1.0912 1.4126 1.3956 1.5034 1.2613 1.2795 1.5025 1.0992 1.098 1.1023 1.0998 1.0986 1.1016 1.0996 1.5495 1.5344 1.5323 1.0976 1.4766 1.0942 1.1058 1.2248 1.1005 1.0992 1.1048 1.0932 1.094 1.3429 1.4955 1.517 1.4044 1.4078 1.3971 1.0922 1.3934 1.0868 1.392 1.0928 1.3947 1.093 1.0915 1.353 1.5163 1.1004 1.0991 1.1018</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="141">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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">7 7 7 7 13 13 13 32 32 32 41 48 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 43 43 43 44 44 49 42 42 42 45 45 46 44 44 47 1 42 42 42 50 50 51 55 55 56 54 54 58 57 57 59 58 58 61 58 58 63 59 59 65 60 60 65 61 61 63 42 42 57 1 1 69 70 70 70 72 72 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 42 42 42 42 42 42 44 44 44 44 44 44 46 46 46 48 49 49 49 49 49 49 54 54 54 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 63 63 63 65 65 65 69 69 69 70 70 70 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">13 32 41 70 41 48 70 41 48 70 48 70 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 44 49 69 49 69 69 45 46 53 46 53 53 47 48 48 46 50 51 52 51 52 52 56 57 57 58 69 69 59 60 60 61 62 62 63 64 64 65 66 66 65 67 67 63 68 68 57 70 70 69 71 71 72 73 74 73 74 74</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="141">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="6">A142 A143 A144 A145 A146 A147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="6">7 13 41 7 13 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="6">1 1 1 1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="6">48 32 70 48 32 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="6">13 7 7 13 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="6">-1 -1 -1 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">171.6591</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="6">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.1627</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.785</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.8658</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">175.5143</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.265</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="202">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 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="202">13 13 32 32 41 41 70 70 7 7 41 41 48 48 70 70 7 41 48 70 7 13 32 48 13 32 41 70 7 7 13 13 32 32 48 48 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 43 43 43 49 49 49 69 69 69 43 43 43 44 44 44 69 69 69 43 43 44 44 49 49 42 42 45 45 53 53 44 47 55 55 56 56 54 54 69 69 54 54 58 58 57 57 60 60 57 57 59 59 58 58 62 62 58 58 64 64 59 59 66 66 60 60 67 67 42 42 57 57 1 1 1 69 69 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="202">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 46 46 54 54 54 54 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 59 59 59 59 60 60 60 60 61 61 61 61 63 63 63 63 69 69 69 69 70 70 70 70 70 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="202">7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 32 32 32 32 41 41 41 41 48 48 48 48 70 70 70 70 70 70 70 70 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 44 44 44 44 44 44 44 44 44 49 49 49 49 49 49 49 49 49 69 69 69 69 69 69 46 46 46 46 46 46 48 48 57 57 57 57 58 58 58 58 69 69 69 69 59 59 59 59 60 60 60 60 61 61 61 61 63 63 63 63 65 65 65 65 65 65 65 65 70 70 70 70 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="202">2 6 2 6 2 6 2 6 11 16 11 16 11 16 11 16 31 31 31 31 30 30 30 30 46 46 46 46 69 71 69 71 69 71 69 71 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 45 46 53 45 46 53 45 46 53 50 51 52 50 51 52 50 51 52 57 70 57 70 57 70 47 48 47 48 47 48 1 1 58 69 58 69 59 60 59 60 42 70 42 70 61 62 61 62 63 64 63 64 65 66 65 66 65 67 65 67 63 68 63 68 61 68 61 68 1 71 1 71 72 73 74 72 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="202">11.1019 -172.3541 -164.4124 12.1316 -72.3521 104.1919 105.3829 -78.0731 -12.039 175.2946 76.5385 -96.1279 165.0952 -7.5712 -103.5069 83.8267 79.7466 -8.0907 -96.7193 171.7284 -82.4205 -165.8933 8.3998 105.5306 152.8203 -31.9883 -123.8942 58.378 134.6391 -39.7742 -141.9661 43.6206 43.7333 -130.6801 -53.4567 132.1299 0.8979 179.9377 -175.6368 3.403 174.9384 -1.814 -8.193 175.0546 -1.4925 174.911 -178.2409 -1.8374 0.6136 -179.9314 -178.4234 1.0316 -1.1966 178.8448 179.364 -0.5946 -59.1017 -179.5339 60.003 120.3438 -0.0884 -120.5516 0.3091 179.2942 -179.7314 -0.7462 -175.1353 1.1987 5.8351 -177.831 175.8657 -3.9531 -0.2876 179.8937 10.7365 -176.0504 -172.7634 0.4497 -0.1051 179.8005 179.7135 -0.3809 171.9563 -7.5036 -0.2121 -179.672 0.327 -179.4951 -179.5801 0.5977 1.127 121.6508 -119.2193 -178.9668 -58.443 60.6869 -0.1744 179.6516 179.2617 -0.9123 -1.0533 179.884 176.0615 -3.0012 -179.3744 0.8267 3.5074 -176.2915 7.8404 130.2157 -112.6887 -173.0194 -50.6441 66.4515 -4.4661 176.4418 3.9836 -176.2078 -128.0853 -5.7475 114.9834 52.0933 174.4311 -64.8381 41.9073 -80.2679 159.3589 -70.8796 166.9452 46.572 158.7537 36.5785 -83.7946 -61.1768 58.8152 179.4777 50.4074 170.3993 -68.9382 -173.7006 -53.7086 66.9539 -51.4814 129.973 -168.9156 12.5389 62.8687 -115.6768 113.592 -68.2316 -8.2487 169.9277 -124.2906 53.8858 5.7161 -176.0586 1.182 -176.9318 -178.8906 2.9956 22.2114 -158.961 -159.6056 19.222 64.8516 -116.3536 -113.3495 65.4453 -179.9172 1.339 1.2236 -177.5202 179.838 -0.847 -1.2907 178.0244 -0.5625 -179.6671 178.1946 -0.9101 0.6953 -179.6706 -178.6159 1.0181 -0.0738 -179.6249 179.0258 -0.5253 0.0075 179.5586 -179.6231 -0.072 9.726 -176.0808 -168.7233 5.4699 -162.1931 -42.8755 77.2888 23.0296 142.3472 -97.4885</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="202">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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>
               <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:integer" dictRef="cc:uniqatoms">74</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>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.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 26 out of a maximum of 438</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="216">0.00049 0.00064 0.00317 0.00330 0.00435 0.00601 0.00654 0.00773 0.00972 0.01400 0.01524 0.01547 0.01570 0.01675 0.01703 0.01837 0.01863 0.01908 0.01971 0.02036 0.02064 0.02093 0.02099 0.02119 0.02128 0.02134 0.02153 0.02167 0.02174 0.02185 0.02190 0.02193 0.02209 0.02235 0.02242 0.02244 0.02263 0.02327 0.02393 0.02438 0.02452 0.02471 0.02578 0.02658 0.02723 0.02810 0.02873 0.02990 0.03080 0.03188 0.03621 0.04677 0.04993 0.05257 0.05551 0.05624 0.05813 0.05980 0.06780 0.06873 0.06964 0.07008 0.07086 0.07601 0.07613 0.08296 0.08891 0.08982 0.10085 0.10351 0.10657 0.10740 0.10982 0.11294 0.11804 0.12147 0.14284 0.14893 0.15664 0.15800 0.15858 0.15919 0.15973 0.15986 0.15994 0.15997 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16007 0.16016 0.16018 0.16030 0.16046 0.16066 0.16111 0.16150 0.16188 0.16397 0.16783 0.17239 0.18183 0.19007 0.19225 0.20400 0.21003 0.21968 0.22001 0.22379 0.22461 0.22604 0.22912 0.23491 0.23643 0.23698 0.23760 0.24473 0.24591 0.24728 0.24772 0.24778 0.24874 0.24976 0.24989 0.25001 0.25015 0.25039 0.25230 0.25302 0.25826 0.25918 0.27599 0.28132 0.28815 0.28853 0.29330 0.30606 0.30841 0.31010 0.32024 0.32115 0.33050 0.33299 0.33327 0.33429 0.33465 0.33510 0.33545 0.33627 0.33675 0.33706 0.33712 0.33782 0.33827 0.33846 0.33907 0.33935 0.33953 0.34280 0.34358 0.34459 0.34485 0.34494 0.34596 0.34623 0.34654 0.34686 0.34740 0.34901 0.34957 0.35013 0.35228 0.35564 0.35703 0.39061 0.40661 0.41216 0.41836 0.42154 0.42799 0.43287 0.43774 0.44376 0.44541 0.45195 0.45925 0.46275 0.46377 0.46578 0.47349 0.47579 0.47801 0.48144 0.49792 0.51016 0.52080 0.53055 0.55000 0.56468 0.57341 0.57935 0.57980 0.58599 0.58704 0.61223 0.71264 0.77331 0.90742</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-5.67293523e-09</scalar>
                     </list>
                  </module>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000013 0.000002 0.001127 0.000153</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.383684e-09</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="79">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 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79</array>
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                               size="201">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0829358377</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Co"
                                 id="a1"
                                 x3="0.16133"
                                 y3="-1.039953"
                                 z3="0.7242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.64357"
                                 y3="0.941125"
                                 z3="0.052202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.223717"
                                 y3="2.194182"
                                 z3="-0.070019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.462315"
                                 y3="3.31402"
                                 z3="0.251883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.148628"
                                 y3="3.157611"
                                 z3="0.671635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.35685"
                                 y3="1.868128"
                                 z3="0.78026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.377835"
                                 y3="0.798724"
                                 z3="0.489333">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="-3.250545"
                                 y3="2.2986"
                                 z3="-0.426458">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.483897"
                                 y3="4.009287"
                                 z3="0.914323">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.38421"
                                 y3="1.686424"
                                 z3="1.093912">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.295388"
                                 y3="-0.323669"
                                 z3="-0.339026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.584762"
                                 y3="-0.407426"
                                 z3="-0.850566">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-1.507066"
                                 y3="-1.410193"
                                 z3="-0.232733">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-4.05026"
                                 y3="-1.649514"
                                 z3="-1.261828">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
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                                 y3="0.476988"
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                              </property>
                           </atom>
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                                 x3="-1.951468"
                                 y3="-2.599553"
                                 z3="-0.629446">
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.226485"
                                 y3="-2.769062"
                                 z3="-1.156749">
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                           </atom>
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                                 x3="-1.269992"
                                 y3="-3.443273"
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                              </property>
                           </atom>
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                                 id="a19"
                                 x3="-3.554102"
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                              </property>
                           </atom>
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                                 id="a20"
                                 x3="-2.09254"
                                 y3="4.68368"
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                                 x3="-2.49553"
                                 y3="4.903737"
                                 z3="-1.130368">
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                              </property>
                           </atom>
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                                 id="a22"
                                 x3="-1.243989"
                                 y3="5.657995"
                                 z3="0.45321">
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                           </atom>
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                                 z3="0.906802">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-5.448573"
                                 y3="-1.809187"
                                 z3="-1.824534">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-6.101496"
                                 y3="-0.621377"
                                 z3="-1.876488">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a26"
                                 x3="-5.39643"
                                 y3="-2.328213"
                                 z3="-3.086722">
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                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a27"
                                 x3="-6.182009"
                                 y3="-2.66487"
                                 z3="-1.051832">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.553909"
                                 y3="-0.20324"
                                 z3="3.852931">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.700121"
                                 y3="0.124803"
                                 z3="4.883289">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.720454"
                                 y3="-0.693167"
                                 z3="3.490437">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.654993"
                                 y3="-0.164286"
                                 z3="2.996261">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a32"
                                 x3="1.6585"
                                 y3="-0.499726"
                                 z3="1.76157">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-1.807113"
                                 y3="-0.767071"
                                 z3="4.526723">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.523221"
                                 y3="-0.287307"
                                 z3="5.474035">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.719153"
                                 y3="-0.299406"
                                 z3="4.133035">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.037505"
                                 y3="-1.826878"
                                 z3="4.723635">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="2.987019"
                                 y3="0.300907"
                                 z3="3.512683">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.383317"
                                 y3="1.088686"
                                 z3="2.855463">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.929099"
                                 y3="0.672839"
                                 z3="4.544737">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.69699"
                                 y3="-0.540574"
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-1.026857"
                                 y3="-1.101782"
                                 z3="2.33717">
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.378087"
                                 y3="-2.339229"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                                 x3="3.741916"
                                 y3="-3.142882"
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                           <atom elementType="O"
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                           </atom>
                           <atom elementType="C"
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                              </property>
                           </atom>
                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
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                           <atom elementType="H"
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                           <atom elementType="C"
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                           <atom elementType="H"
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                           </atom>
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                                 id="a57"
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                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                           </atom>
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                                 y3="-3.149184"
                                 z3="-0.722712">
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                                 y3="-3.067546"
                                 z3="1.168728">
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                                 y3="-3.885002"
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                                 y3="-3.624164"
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                           <atom elementType="O"
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                                 x3="0.414209"
                                 y3="-2.94491"
                                 z3="0.910362">
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                           <atom elementType="C"
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                                 y3="-1.581848"
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                                 y3="-2.253561"
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                                 y3="-2.088809"
                                 z3="-3.099556">
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                                 id="a55"
                                 x3="4.290604"
                                 y3="-1.875108"
                                 z3="-3.979885">
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                           <atom elementType="H"
                                 id="a56"
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                                 y3="-3.133149"
                                 z3="-2.944159">
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                           <atom elementType="C"
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                           <atom elementType="C"
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                                 x3="3.65683"
                                 y3="0.304484"
                                 z3="-2.441588">
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                           <atom elementType="C"
                                 id="a59"
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                                 y3="0.808315"
                                 z3="-3.70811">
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                           </atom>
                           <atom elementType="C"
                                 id="a60"
                                 x3="3.649656"
                                 y3="1.20027"
                                 z3="-1.359957">
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                           </atom>
                           <atom elementType="C"
                                 id="a61"
                                 x3="4.334002"
                                 y3="2.148721"
                                 z3="-3.881833">
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                           </atom>
                           <atom elementType="H"
                                 id="a62"
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                                 y3="0.150639"
                                 z3="-4.579923">
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                           </atom>
                           <atom elementType="C"
                                 id="a63"
                                 x3="3.98957"
                                 y3="2.541245"
                                 z3="-1.531328">
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                           </atom>
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                                 id="a64"
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                                 y3="0.841893"
                                 z3="-0.370768">
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                           </atom>
                           <atom elementType="C"
                                 id="a65"
                                 x3="4.336391"
                                 y3="3.022725"
                                 z3="-2.7935">
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                           </atom>
                           <atom elementType="H"
                                 id="a66"
                                 x3="4.587947"
                                 y3="2.515516"
                                 z3="-4.879419">
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                           </atom>
                           <atom elementType="H"
                                 id="a67"
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                                 y3="3.214783"
                                 z3="-0.670689">
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                           </atom>
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                                 id="a68"
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                                 z3="-2.931506">
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                           </atom>
                           <atom elementType="C"
                                 id="a69"
                                 x3="2.505307"
                                 y3="-1.480822"
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                           </atom>
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                                 id="a70"
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                                 y3="-0.986683"
                                 z3="-0.884253">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a71"
                                 x3="0.649077"
                                 y3="-0.224165"
                                 z3="-2.04542">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a72"
                                 x3="1.130137"
                                 y3="-0.473884"
                                 z3="-3.001742">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a73"
                                 x3="-0.420051"
                                 y3="-0.43746"
                                 z3="-2.176793">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a74"
                                 x3="0.743839"
                                 y3="0.866307"
                                 z3="-1.910501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a1 a70" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a30 a41" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a37" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a40" order="S"/>
                           <bond atomRefs2="a42 a49" order="S"/>
                           <bond atomRefs2="a42 a69" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a44 a45" order="S"/>
                           <bond atomRefs2="a44 a53" order="S"/>
                           <bond atomRefs2="a44 a46" order="S"/>
                           <bond atomRefs2="a46 a47" order="S"/>
                           <bond atomRefs2="a46 a48" order="S"/>
                           <bond atomRefs2="a49 a52" order="S"/>
                           <bond atomRefs2="a49 a50" order="S"/>
                           <bond atomRefs2="a49 a51" order="S"/>
                           <bond atomRefs2="a54 a56" order="S"/>
                           <bond atomRefs2="a54 a55" order="S"/>
                           <bond atomRefs2="a54 a57" order="S"/>
                           <bond atomRefs2="a57 a69" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a59 a61" order="S"/>
                           <bond atomRefs2="a59 a62" order="S"/>
                           <bond atomRefs2="a60 a63" order="S"/>
                           <bond atomRefs2="a60 a64" order="S"/>
                           <bond atomRefs2="a61 a65" order="S"/>
                           <bond atomRefs2="a61 a66" order="S"/>
                           <bond atomRefs2="a63 a67" order="S"/>
                           <bond atomRefs2="a63 a65" order="S"/>
                           <bond atomRefs2="a65 a68" order="S"/>
                           <bond atomRefs2="a69 a70" order="S"/>
                           <bond atomRefs2="a70 a71" order="S"/>
                           <bond atomRefs2="a71 a74" order="S"/>
                           <bond atomRefs2="a71 a73" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                        </bondArray>
                        <formula concise="C32H30CoF6N2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">633.2776192000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C15H17O.C12H6F6N2.C5H7O2.Co/c1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-4(6)3-5(2)7;/h5-9,11-12H,3,10H2,1-2H3;1-6H;3H,1-2H3;/q-1;2*-2;+5/rC32H30CoF6N2O3/c1-20-13-16-42-33(43-21(2)17-22(3)44-33,24(5)30(20)23(4)25-9-7-6-8-10-25)40-14-11-26(31(34,35)36)18-28(40)29-19-27(32(37,38)39)12-15-41(29)33/h6-12,14-20H,4,13H2,1-3,5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1/E:(6,7)(8,9);(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHCHC3HOCHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s1s69;s70;s71;s71;s71;/rC:.1597,-1.0338,.7246;-1.652,.9449,.0589;-2.2386,2.1972,-.0589;-1.4783,3.3182,.2672;-.1642,3.1636,.6862;.3479,1.8748,.79;-.3857,.8043,.4954;-3.2656,2.3004,-.41;.4675,4.0162,.9329;1.3758,1.6946,1.1027;-2.2979,-.3213,-.3397;-3.5876,-.4125,-.8514;-1.5042,-1.4018,-.2344;-4.0424,-1.6564,-1.2713;-4.2195,.4711,-.9281;-1.9383,-2.5935,-.6406;-3.2083,-2.7655,-1.1755;-1.2514,-3.4314,-.531;-3.5268,-3.7554,-1.5043;-2.1109,4.6869,.1434;-2.533,4.9073,-1.1044;-1.2646,5.6631,.4626;-3.1736,4.7931,.9455;-5.4369,-1.8276,-1.8323;-6.073,-.6655,-1.9678;-5.3998,-2.4121,-3.032;-6.1777,-2.6029,-1.0361;.554,-.2014,3.8563;.7027,.1232,4.8859;-.7216,-.6898,3.4918;1.6533,-.159,2.9971;1.6587,-.4911,1.763;-1.8089,-.7599,4.5281;-1.5098,-.3172,5.4861;-2.7047,-.2467,4.1473;-2.0806,-1.8152,4.6881;2.9868,.301,3.5151;3.3826,1.092,2.8605;2.9312,.6698,4.5466;3.6957,-.5414,3.4736;-1.0254,-1.0958,2.3399;3.3734,-2.3419,-.0635;3.7332,-3.1492,-.7227;2.7868,-3.0675,1.1687;3.4701,-3.885,1.4323;1.4267,-3.6242,1.0268;1.2841,-4.7205,1.0515;.4142,-2.9449,.9104;4.617,-1.5818,.4166;5.2809,-2.2536,.9823;5.1951,-1.1732,-.4243;4.3245,-.7522,1.0763;2.744,-2.3717,2.0171;3.6787,-2.0888,-3.0996;4.2906,-1.8751,-3.9799;3.3925,-3.1331,-2.9442;3.2946,-1.1336,-2.2397;3.6568,.3045,-2.4416;3.995,.8083,-3.7081;3.6497,1.2003,-1.36;4.334,2.1487,-3.8818;3.9747,.1506,-4.5799;3.9896,2.5412,-1.5313;3.3595,.8419,-.3708;4.3364,3.0227,-2.7935;4.5879,2.5155,-4.8794;3.9773,3.2148,-.6707;4.5968,4.0749,-2.9315;2.5053,-1.4808,-.9917;1.2534,-.9867,-.8843;.6491,-.2242,-2.0454;1.1301,-.4739,-3.0017;-.4201,-.4375,-2.1768;.7438,.8663,-1.9105;/R:/0/N:49,33,37,54,71,65,61,63,59,60,5,17,44,6,16,46,28,3,12,42,30,31,57,70,58,4,14,2,11,69,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(7,8)(9,10)(11,12)(14,15)(18,19)(21,22)(26,27)(28,29)(31,32)(34,35,36,37,38,39)(40,41)(43,44)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.6</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0800196 0.0589259 0.0511687</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   803   790   797   800   803 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   803   790   794   800   803 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.59437584e-01 -1.91758250e+00 1.88227868e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="74">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="74">27 6 6 6 6 6 7 1 1 1 6 6 7 6 1 6 6 1 1 6 9 9 9 6 9 9 9 6 1 6 6 8 6 1 1 1 6 1 1 1 8 6 1 6 1 6 1 8 6 1 1 1 1 6 1 1 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000959924 -0.001135682 0.000017397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000967908 -0.000928182 0.000467755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002837003 0.000463981 -0.001236620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000356638 0.000761167 0.000457051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001532454 0.000492541 -0.000333751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002078608 -0.000452315 0.000396602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000924819 -0.000877953 0.000198215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000989934 0.000042538 0.000581066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000594120 0.000438416 0.000262221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000037214 -0.000068091 0.000052531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001200675 -0.001081161 -0.000767946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000152716 -0.001187886 0.000472381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000574646 0.003061208 0.000561575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002566625 -0.004204954 -0.000873970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000696054 0.001448023 -0.000141217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000206493 -0.002614491 0.000033279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000071677 0.003989825 -0.000138414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000690888 0.000879171 -0.000306686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000378859 -0.001088481 -0.000263023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003127985 0.000297485 0.000609833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289643 0.000717953 -0.001613049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001559419 -0.001118412 -0.000566941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001027723 0.000197350 0.001238875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010024159 -0.003098704 -0.004077059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007517317 -0.024533801 -0.001657042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005847619 0.010825389 0.025923054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012200124 0.018123519 -0.018939891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000563557 0.000322371 0.001693957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014128 -0.000287837 -0.000969115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001792033 -0.001103573 -0.003185369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000729155 0.000242038 -0.001894920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000989404 0.000600919 0.001703374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001715430 -0.000504389 0.002473875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000278560 -0.000334634 -0.001310497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001105510 0.000453466 -0.000579817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000121872 0.000380073 -0.000388151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000270356 -0.000401601 0.001254629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016441 0.000341519 -0.000163005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000083977 -0.000239810 -0.001137440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000113604 -0.000105958 0.000012592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001363305 0.001136451 0.002747207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000293731 -0.000579648 0.003207084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000592698 -0.001436210 -0.001215923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000348882 -0.000865701 -0.003107193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000042900 0.000101756 -0.000063443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000119247 0.000133203 0.000077276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002426 -0.000041093 -0.000069402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000144990 0.000042402 0.000063193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001438743 0.003273867 0.001939157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038769 -0.000400281 -0.000059744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000064069 -0.000023662 0.000024258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001061710 -0.002391459 -0.002026934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043832 0.001527373 0.001949537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000828943 0.000805715 0.001120001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000053859 0.000132863 0.000133453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000112295 -0.000052125 0.000022927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000157088 -0.001136435 -0.000730636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000204291 0.002178237 0.000397925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000714557 0.002359021 0.000499600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001397964 -0.000716405 -0.005152167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000956708 -0.003959846 -0.002218472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000053987 0.000003219 0.000010494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000605542 -0.000258681 0.001589379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000769930 -0.000745293 0.002976562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000306823 0.000682967 0.001913539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043424 -0.000123023 -0.000064587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010627 0.000275560 -0.000193748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000152195 0.000777874 -0.000094954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003085736 0.001045009 -0.000273125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003477147 0.000053818 -0.001749196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000657120 -0.001593257 -0.000359150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000081893 0.000298117 0.000725282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000545689 0.000212149 0.000053552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000212240 0.000572478 0.000061907</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025923054</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.003544807</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.04816425036</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.04816632407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002073709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.04816643010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.04816643197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.04816643251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.04816643260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.04816643308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.04816643286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.04816643279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.04816643278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3552.04816643</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.529193870081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.168278572733e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.924490964813e+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">NGot=  7527202816 LenX=  7525799785 LenY=  7525108393</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT129409.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-03-21T14:01:52.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H C H H C C C C C H C H C H H H C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="74">0.452641 0.159294 -0.021808 -0.116875 -0.000626 0.113825 -0.202354 0.093564 0.084934 0.112719 0.139691 -0.001925 -0.200065 -0.116070 0.080932 0.140982 -0.006052 0.099805 0.093291 0.629057 -0.179692 -0.172500 -0.179143 0.668872 -0.185159 -0.201000 -0.201425 -0.240926 0.035522 0.149288 0.129669 -0.392051 -0.018724 0.059502 0.072513 0.082956 -0.000253 0.077426 0.062400 0.083420 -0.367068 -0.081612 0.047081 0.002092 0.071105 0.250068 0.104934 -0.261462 -0.030675 0.044643 0.045261 0.042801 0.087234 -0.113255 0.064458 0.067036 -0.092487 0.055287 -0.085849 -0.066845 -0.041589 0.035469 -0.035800 0.035118 -0.039864 0.045439 0.041375 0.046675 -0.045436 -0.176975 0.027747 0.041549 0.048149 0.049742</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="165">-24.86634 -24.86633 -24.86236 -24.86215 -24.86215 -24.86149 -19.31747 -19.26469 -19.25600 -14.52418 -14.51987 -10.56591 -10.56556 -10.42261 -10.39218 -10.39132 -10.38544 -10.38533 -10.37616 -10.37355 -10.36620 -10.36510 -10.35128 -10.35019 -10.34601 -10.34478 -10.31581 -10.31279 -10.31222 -10.30598 -10.30274 -10.30256 -10.30204 -10.30194 -10.30034 -10.29742 -10.29468 -10.29327 -10.29270 -10.29192 -10.28478 -10.28440 -10.27781 -3.87964 -2.55773 -2.55579 -2.54072 -1.42632 -1.42596 -1.33115 -1.33082 -1.32726 -1.32692 -1.19144 -1.14054 -1.12423 -1.11694 -1.08919 -0.96431 -0.96014 -0.95720 -0.93638 -0.92783 -0.89028 -0.87914 -0.87485 -0.85057 -0.84031 -0.83704 -0.83572 -0.83018 -0.82407 -0.81207 -0.79817 -0.79161 -0.77123 -0.76313 -0.75540 -0.75173 -0.71904 -0.71154 -0.70706 -0.70417 -0.70383 -0.70358 -0.70182 -0.68974 -0.68489 -0.67138 -0.66501 -0.64729 -0.64444 -0.63471 -0.62105 -0.61472 -0.61067 -0.60591 -0.60452 -0.59652 -0.58948 -0.58888 -0.57932 -0.57849 -0.57757 -0.57490 -0.57405 -0.57305 -0.56921 -0.56497 -0.55897 -0.55368 -0.54638 -0.54242 -0.54047 -0.53760 -0.53531 -0.53246 -0.53095 -0.52885 -0.52794 -0.52292 -0.51706 -0.51520 -0.51495 -0.51247 -0.50675 -0.50400 -0.50346 -0.50086 -0.49731 -0.49313 -0.48695 -0.48646 -0.48257 -0.48160 -0.47410 -0.46863 -0.46450 -0.46212 -0.46129 -0.45632 -0.45555 -0.45009 -0.44358 -0.44037 -0.43443 -0.42524 -0.42184 -0.42125 -0.41713 -0.41321 -0.40699 -0.40170 -0.39599 -0.38562 -0.37989 -0.37898 -0.37411 -0.36312 -0.35005 -0.33481 -0.33058 -0.31491 -0.30927 -0.29313</array>
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                  </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="74">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H C H H C C C C C H C H C H H H C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="74">0.453701 0.159062 -0.019842 -0.116458 -0.002480 0.114404 -0.203110 0.092658 0.085804 0.113040 0.138276 -0.005187 -0.201354 -0.117921 0.082006 0.143244 -0.010889 0.098414 0.093317 0.629103 -0.181921 -0.168909 -0.181956 0.625766 -0.169936 -0.180795 -0.180690 -0.241873 0.034567 0.148432 0.128261 -0.391395 -0.017716 0.058754 0.073989 0.081324 -0.000028 0.076684 0.061385 0.083350 -0.364540 -0.083608 0.047861 0.000491 0.071129 0.250744 0.105034 -0.261645 -0.027778 0.044300 0.045092 0.041848 0.088934 -0.113681 0.064097 0.067001 -0.092251 0.056849 -0.084742 -0.071360 -0.041640 0.035248 -0.035902 0.038332 -0.041904 0.045485 0.041576 0.047336 -0.044971 -0.178897 0.029586 0.041135 0.048237 0.049525</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.10513580e-01 -1.93064422e+00 1.83961871e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2809 -4.9072 4.6758</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7840</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-234.0711 -208.9518 -230.6229</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.1720 8.9333 -0.6188</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.5225 15.5968 -6.0743 -5.1720 8.9333 -0.6188</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-47.0497 -159.1501 161.3652 67.2080 -10.8807 67.6439 37.4454 -0.0338 43.2234 -14.2708</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14685.4493 -7717.7826 -5987.7129 -362.3586 355.3655 15.9137 63.1649 99.1249 61.9435 -3510.9015 -3259.0316 -2419.0792 -54.3185 155.9716 -2.2654</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-3552.0481664</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.381E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.913E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.0797479,11.5958514,-4.5161035,-3.8452404,6.6417012,-0.4600785</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C32H30Co1F6N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3213976 -1.919965 2.022264</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Co"
                        id="a1"
                        x3="0.1597363"
                        y3="-1.03375851"
                        z3="0.72462572">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002456 -0.000006896 -0.000007580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001267 -0.000000295 0.000001153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000367 0.000002229 -0.000000766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003518 -0.000001100 -0.000001777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000863 -0.000001226 0.000000483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002109 0.000001971 -0.000002534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005444 -0.000000017 0.000000848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000041 -0.000000646 -0.000001928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000114 0.000000531 -0.000001734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000477 0.000000253 -0.000001289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001801 -0.000002976 -0.000000501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003119 -0.000000941 0.000001429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004121 0.000009635 -0.000003467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004029 0.000007727 -0.000002465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001448 0.000000584 -0.000002425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002575 -0.000005808 0.000002878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003580 -0.000004863 -0.000000997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000542 0.000001466 -0.000000819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000369 0.000000913 -0.000000253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000021049 0.000010055 0.000001283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002548 0.000000259 -0.000006275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008423 -0.000008792 -0.000005306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007007 -0.000000371 0.000003085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012662 -0.000016972 0.000005267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006636 0.000010153 -0.000006598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001612 0.000002932 -0.000002804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002543 0.000001919 -0.000000190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001272 0.000004643 -0.000001227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001752 0.000002545 -0.000000342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002888 -0.000006705 -0.000001882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001723 -0.000012611 0.000006113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000824 -0.000001110 -0.000001172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002775 0.000005848 -0.000001589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001406 0.000001649 -0.000000487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001317 -0.000001028 -0.000001127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000845 0.000000340 0.000001226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000001583 0.000005027 0.000001191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000061 0.000001418 0.000000902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001030 0.000001467 0.000000331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000002701 0.000001007 0.000000587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001248 0.000007822 0.000003367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000001578 0.000000468 0.000005854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000000547 0.000002009 0.000003164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000001144 0.000001106 -0.000005497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000001191 0.000000439 0.000003246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000005772 -0.000002617 0.000004155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000000743 0.000000065 0.000002028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000008604 0.000001891 -0.000003584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000002889 0.000003777 -0.000001220</array>
                     </property>
                     <property dictRef="cc:force">
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                  </atom>
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                        x3="3.294608"
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                  </atom>
                  <atom elementType="C"
                        id="a58"
                        x3="3.65683"
                        y3="0.304484"
                        z3="-2.441588">
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                  </atom>
                  <atom elementType="C"
                        id="a59"
                        x3="3.995038"
                        y3="0.808315"
                        z3="-3.70811">
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                  </atom>
                  <atom elementType="C"
                        id="a60"
                        x3="3.649656"
                        y3="1.20027"
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a61"
                        x3="4.334002"
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                        z3="-3.881833">
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                  </atom>
                  <atom elementType="H"
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                  </atom>
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                        id="a69"
                        x3="2.505307"
                        y3="-1.480822"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a70"
                        x3="1.253402"
                        y3="-0.986683"
                        z3="-0.884253">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C"
                        id="a71"
                        x3="0.649077"
                        y3="-0.224165"
                        z3="-2.04542">
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                  </atom>
                  <atom elementType="H"
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               <bondArray>
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                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a42 a49" order="S"/>
                  <bond atomRefs2="a42 a69" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a57 a69" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
               </bondArray>
               <formula concise="C32H30CoF6N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">633.2776192000001</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H17O.C12H6F6N2.C5H7O2.Co/c1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-4(6)3-5(2)7;/h5-9,11-12H,3,10H2,1-2H3;1-6H;3H,1-2H3;/q-1;2*-2;+5/rC32H30CoF6N2O3/c1-20-13-16-42-33(43-21(2)17-22(3)44-33,24(5)30(20)23(4)25-9-7-6-8-10-25)40-14-11-26(31(34,35)36)18-28(40)29-19-27(32(37,38)39)12-15-41(29)33/h6-12,14-20H,4,13H2,1-3,5H3">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "CoIII_ald_iso_ins2_alky_prod_cycle.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 28 28 28 30 30 31 31 33 33 33 37 37 37 42 42 42 42 44 44 44 46 46 49 49 49 54 54 54 57 57 58 58 59 59 60 60 61 61 63 63 65 69 70 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">7 13 32 41 48 70 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 24 17 18 19 21 22 23 25 26 27 29 30 31 33 41 32 37 34 35 36 38 39 40 43 44 49 69 45 46 53 47 48 50 51 52 55 56 57 58 69 59 60 61 62 63 64 65 66 65 67 68 70 71 72 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="79">1.931 1.9555 1.9025 2.0044 1.9369 1.946 1.3879 1.3468 1.4763 1.3931 1.0903 1.3879 1.5129 1.3907 1.0894 1.3307 1.0894 1.3905 1.3448 1.3895 1.089 1.3317 1.3911 1.5127 1.3888 1.089 1.0906 1.3355 1.3308 1.3357 1.3317 1.3351 1.3357 1.0896 1.4138 1.3959 1.5037 1.2585 1.2781 1.5026 1.0969 1.1004 1.1014 1.1004 1.0969 1.1018 1.1026 1.5456 1.5345 1.5351 1.0976 1.4764 1.0981 1.1059 1.2248 1.1009 1.0992 1.0996 1.0932 1.094 1.3414 1.4966 1.5169 1.4044 1.4044 1.3935 1.0923 1.394 1.0914 1.3958 1.0928 1.3947 1.0929 1.0926 1.3502 1.5149 1.0992 1.0981 1.1029</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="141">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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="141">7 7 7 7 13 13 13 32 32 32 41 48 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 14 14 14 25 25 26 29 29 30 28 28 33 28 28 32 1 30 30 30 34 34 35 31 31 31 38 38 39 1 43 43 43 44 44 49 42 42 42 45 45 46 44 44 47 1 42 42 42 50 50 51 55 55 56 54 54 58 57 57 59 58 58 61 58 58 63 59 59 65 60 60 65 61 61 63 42 42 57 1 1 69 70 70 70 72 72 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="141">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 28 28 28 30 30 30 31 31 31 32 33 33 33 33 33 33 37 37 37 37 37 37 41 42 42 42 42 42 42 44 44 44 44 44 44 46 46 46 48 49 49 49 49 49 49 54 54 54 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 63 63 63 65 65 65 69 69 69 70 70 70 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="141">13 32 41 70 41 48 70 41 48 70 48 70 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 24 24 17 18 18 16 19 19 21 22 23 22 23 23 25 26 27 26 27 27 30 31 31 33 41 41 32 37 37 31 34 35 36 35 36 36 38 39 40 39 40 40 30 44 49 69 49 69 69 45 46 53 46 53 53 47 48 48 46 50 51 52 51 52 52 56 57 57 58 69 69 59 60 60 61 62 62 63 64 64 65 66 66 65 67 67 63 68 68 57 70 70 69 71 71 72 73 74 73 74 74</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="141">83.1432 90.9069 87.6012 92.1527 83.4716 88.4587 94.4324 91.9975 97.214 90.0875 88.2721 91.6798 121.2702 124.4778 114.1654 118.3931 120.7193 120.8833 119.8502 118.7256 121.4225 118.3206 122.022 119.6574 121.733 121.4741 116.7865 113.7914 125.7147 120.405 124.1538 114.1896 121.5704 118.2619 120.7236 121.0124 112.915 126.5391 120.1788 119.7842 121.0013 119.2144 121.7642 116.8885 121.347 118.4313 121.8592 119.7093 110.9721 112.2156 110.8211 107.7035 107.246 107.6711 112.2927 110.9263 110.8485 107.6894 107.5969 107.2716 118.0098 117.7158 124.219 119.3961 124.422 116.1771 126.1416 119.7342 114.1223 126.7152 112.7009 109.1738 108.858 109.6315 109.0891 107.2354 109.5253 112.4685 108.9052 109.6272 107.1992 108.9705 125.7917 104.8779 106.5699 103.5156 106.8996 122.0591 111.6917 107.7487 116.7426 109.4624 108.411 108.1009 106.098 119.3705 124.1659 116.4425 131.6767 110.3221 111.7809 110.2326 107.62 108.2065 108.5673 116.5819 122.4983 120.9191 121.9003 120.8861 117.1874 121.6455 120.5117 117.8371 121.0713 119.9549 118.9617 121.1754 119.3376 119.4818 120.3657 119.5511 120.0797 120.2646 119.5575 120.1771 119.2765 120.3229 120.3973 109.3683 132.9567 117.6573 125.3152 114.9416 119.5427 112.2044 112.4781 111.6934 106.1337 107.0645 106.8792</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                               size="141">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="6">A142 A143 A144 A145 A146 A147</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="6">7 13 41 7 13 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="6">1 1 1 1 1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="6">48 32 70 48 32 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="6">13 7 7 13 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="6">-1 -1 -1 -2 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">171.6019</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="6">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">174.0501</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7539</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">183.2063</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">175.6706</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">182.0831</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="202">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 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="202">13 13 32 32 41 41 70 70 7 7 41 41 48 48 70 70 7 41 48 70 7 13 32 48 13 32 41 70 7 7 13 13 32 32 48 48 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 24 24 12 12 12 17 17 17 13 13 18 18 29 29 31 31 29 29 30 30 28 28 28 41 41 41 28 33 28 37 28 28 28 32 32 32 43 43 43 49 49 49 69 69 69 43 43 43 44 44 44 69 69 69 43 43 44 44 49 49 42 42 45 45 53 53 44 47 55 55 56 56 54 54 69 69 54 54 58 58 57 57 60 60 57 57 59 59 58 58 62 62 58 58 64 64 59 59 66 66 60 60 67 67 42 42 57 57 1 1 1 69 69 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="202">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 28 28 28 28 28 28 28 28 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 44 44 44 44 44 44 46 46 54 54 54 54 57 57 57 57 57 57 57 57 58 58 58 58 58 58 58 58 59 59 59 59 60 60 60 60 61 61 61 61 63 63 63 63 69 69 69 69 70 70 70 70 70 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="202">7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 32 32 32 32 41 41 41 41 48 48 48 48 70 70 70 70 70 70 70 70 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 24 24 24 24 24 24 17 17 17 17 30 30 30 30 31 31 31 31 33 33 33 33 33 33 41 41 32 32 37 37 37 37 37 37 44 44 44 44 44 44 44 44 44 49 49 49 49 49 49 49 49 49 69 69 69 69 69 69 46 46 46 46 46 46 48 48 57 57 57 57 58 58 58 58 69 69 69 69 59 59 59 59 60 60 60 60 61 61 61 61 63 63 63 63 65 65 65 65 65 65 65 65 70 70 70 70 71 71 71 71 71 71</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="202">2 6 2 6 2 6 2 6 11 16 11 16 11 16 11 16 31 31 31 31 30 30 30 30 46 46 46 46 69 71 69 71 69 71 69 71 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 24 17 24 17 18 17 18 16 19 16 19 25 26 27 25 26 27 14 19 14 19 33 41 33 41 32 37 32 37 34 35 36 34 35 36 1 1 1 1 38 39 40 38 39 40 45 46 53 45 46 53 45 46 53 50 51 52 50 51 52 50 51 52 57 70 57 70 57 70 47 48 47 48 47 48 1 1 58 69 58 69 59 60 59 60 42 70 42 70 61 62 61 62 63 64 63 64 65 66 65 66 65 67 65 67 63 68 63 68 61 68 61 68 1 71 1 71 72 73 74 72 73 74</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="202">11.1914 -172.2486 -164.4791 12.0809 -72.5176 104.0424 105.3992 -78.0408 -12.057 174.9503 76.3001 -96.6926 164.7368 -8.2559 -103.6974 83.3099 79.6954 -7.9356 -96.4459 171.8498 -82.4977 -165.8664 8.3269 105.4878 152.7126 -31.9789 -123.7743 58.322 135.2513 -39.552 -141.4629 43.7337 44.3404 -130.4629 -52.8792 132.3174 0.9549 -179.7896 -175.4603 3.7952 174.8788 -1.883 -8.3597 174.8785 -1.6677 174.9936 -178.3097 -1.6483 0.5539 -179.9155 -178.7003 0.8303 -1.1258 178.8982 179.3565 -0.6195 -58.293 -178.8452 60.7494 121.2299 0.6777 -119.7277 0.2272 179.2785 -179.7963 -0.7449 -175.0715 1.2786 5.8348 -177.815 175.7394 -3.7328 -0.6858 179.842 10.659 -175.8515 -172.5836 0.9058 -0.1912 179.7307 179.2795 -0.7987 172.2995 -7.4982 -0.2317 179.9706 0.822 -179.3685 -179.1013 0.7083 5.4373 125.9923 -114.945 -174.6404 -54.0854 64.9773 -0.6285 179.5577 179.1602 -0.6535 -0.7743 -179.9509 176.4511 -2.7255 -179.4839 1.0507 3.2832 -176.1821 5.4692 127.5445 -115.6949 -175.2876 -53.2123 63.5482 -4.5689 176.2304 3.9608 -176.5478 -128.1483 -5.9855 114.9106 52.3247 174.4876 -64.6163 42.0816 -80.1006 159.4105 -70.8174 167.0003 46.5115 158.9355 36.7533 -83.7356 -61.0293 58.6799 179.5253 50.7092 170.4184 -68.7361 -173.411 -53.7018 67.1436 -51.4558 130.157 -168.9805 12.6323 62.8291 -115.5581 113.594 -68.1388 -8.2423 170.0248 -124.1474 54.1198 5.4913 -176.1952 1.2312 -176.8547 -179.0937 2.8203 22.2695 -158.6159 -159.5772 19.5375 64.8572 -116.4754 -113.316 65.3514 -179.8204 1.459 1.0422 -177.6785 179.7511 -1.0906 -1.1012 178.0571 -0.3548 -179.6798 178.3783 -0.9466 0.4716 -179.8615 -178.6855 0.9814 -0.3059 -179.6512 179.0155 -0.3298 0.2483 179.5931 -179.4166 -0.0718 9.1312 -176.2856 -169.1509 5.4322 -162.4397 -42.8552 77.329 22.4336 142.0181 -97.7978</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="202">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="216">0.00023 0.00074 0.00077 0.00156 0.00186 0.00235 0.00254 0.00358 0.00393 0.00469 0.00520 0.00629 0.00786 0.00905 0.01128 0.01154 0.01249 0.01525 0.01626 0.01668 0.01695 0.01704 0.01730 0.01774 0.01813 0.01839 0.01876 0.01947 0.01995 0.02051 0.02228 0.02255 0.02373 0.02429 0.02458 0.02488 0.02509 0.02594 0.02647 0.02722 0.02765 0.02819 0.02940 0.02989 0.02998 0.03062 0.03076 0.03124 0.03138 0.03344 0.03856 0.03962 0.03985 0.04280 0.04427 0.04569 0.05062 0.05127 0.05161 0.05196 0.05362 0.05471 0.05488 0.05574 0.05609 0.05849 0.05900 0.06552 0.07111 0.07344 0.07523 0.07757 0.08472 0.09393 0.09499 0.10301 0.10719 0.10741 0.11049 0.11341 0.11427 0.11448 0.11687 0.11874 0.11878 0.11972 0.12046 0.12082 0.12108 0.12158 0.12388 0.12424 0.12545 0.12587 0.12656 0.12806 0.12889 0.13426 0.13451 0.13606 0.13655 0.13667 0.13789 0.13841 0.13892 0.14050 0.14217 0.14562 0.14678 0.14832 0.14947 0.15821 0.16155 0.16616 0.17375 0.18132 0.18661 0.18763 0.19183 0.19257 0.19558 0.19569 0.19724 0.19876 0.20010 0.20090 0.20274 0.20507 0.20965 0.21224 0.22473 0.22934 0.23362 0.23496 0.24147 0.24311 0.25206 0.26165 0.26237 0.26826 0.26965 0.27224 0.28011 0.28462 0.29406 0.29612 0.30453 0.30732 0.31528 0.32042 0.32192 0.32933 0.33595 0.33663 0.33749 0.33895 0.34302 0.34423 0.34478 0.34531 0.34536 0.34675 0.34755 0.34914 0.34964 0.35059 0.35448 0.35504 0.35605 0.35814 0.36237 0.36289 0.36347 0.36445 0.36542 0.37013 0.37037 0.37094 0.37321 0.37400 0.37532 0.37672 0.37740 0.37850 0.38394 0.38415 0.39381 0.39471 0.39585 0.40103 0.40876 0.41479 0.42811 0.42941 0.44030 0.45219 0.45315 0.46020 0.46624 0.47494 0.48937 0.49129 0.50262 0.51036 0.51812 0.52432 0.52469 0.56741 0.56775 0.56897 0.57234 0.59767 0.62935 0.65688 0.69189 0.81168</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 81.44 degrees.</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">0.00142712 0.00000534 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000518 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="428">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 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 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 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 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 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000013 0.000002 0.014376 0.001427</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">-5.476967e-08</scalar>
                     </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">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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:integer" dictRef="cc:natoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0828299076</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0800196 0.0589259 0.0511687</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=   803   790   794   800   803 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.04816643294</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-3552.04816643</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.529193868512e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.168278573203e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.924490971083e+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">NGot=  7527202816 LenX=  7525799785 LenY=  7525108393</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    74.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     75 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Minotr:  Closed shell wavefunction.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  35.6880, EpsInf=   1.8069)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Direct CPHF calculation.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">22823 words used for storage of precomputed grid.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">MDV=    7527202816 using IRadAn=       1.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solving linear equations simultaneously, MaxMat=      72.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoF2E skips out because all densities are zero.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IRaf=         1 NMat=      72 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   225 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  0 Test12= 1.04D-13 1.00D-09 XBig12= 2.19D+02 5.81D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    72 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  1 Test12= 1.04D-13 1.00D-09 XBig12= 2.13D+01 6.36D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  2 Test12= 1.04D-13 1.00D-09 XBig12= 6.12D-01 8.99D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  3 Test12= 1.04D-13 1.00D-09 XBig12= 9.19D-03 9.84D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  4 Test12= 1.04D-13 1.00D-09 XBig12= 1.09D-04 9.14D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">222 vectors produced by pass  5 Test12= 1.04D-13 1.00D-09 XBig12= 9.25D-07 1.18D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">218 vectors produced by pass  6 Test12= 1.04D-13 1.00D-09 XBig12= 6.16D-09 6.66D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">92 vectors produced by pass  7 Test12= 1.04D-13 1.00D-09 XBig12= 3.79D-11 3.27D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass  8 Test12= 1.04D-13 1.00D-09 XBig12= 2.03D-13 2.61D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 1.04D-13 1.00D-09 XBig12= 1.09D-15 1.95D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1649 with   225 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">FullF1:  Do perturbations      1 to       3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      563.52 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">574.409 11.996 614.967 -1.061 43.866 501.181</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">437.455 9.340 468.688 4.534 28.398 390.470</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/CompChem/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT68964S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-03-21T15:16:27.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="165">-24.86634 -24.86633 -24.86236 -24.86215 -24.86215 -24.86149 -19.31747 -19.26469 -19.25600 -14.52418 -14.51987 -10.56591 -10.56556 -10.42261 -10.39218 -10.39132 -10.38544 -10.38533 -10.37616 -10.37355 -10.36620 -10.36510 -10.35128 -10.35019 -10.34601 -10.34478 -10.31581 -10.31279 -10.31222 -10.30598 -10.30274 -10.30256 -10.30204 -10.30194 -10.30034 -10.29742 -10.29468 -10.29327 -10.29270 -10.29192 -10.28478 -10.28440 -10.27781 -3.87964 -2.55773 -2.55579 -2.54072 -1.42632 -1.42596 -1.33115 -1.33082 -1.32726 -1.32692 -1.19144 -1.14054 -1.12423 -1.11694 -1.08919 -0.96431 -0.96014 -0.95720 -0.93638 -0.92783 -0.89028 -0.87914 -0.87485 -0.85057 -0.84031 -0.83704 -0.83572 -0.83018 -0.82407 -0.81207 -0.79817 -0.79161 -0.77123 -0.76313 -0.75540 -0.75173 -0.71904 -0.71154 -0.70706 -0.70417 -0.70383 -0.70358 -0.70182 -0.68974 -0.68489 -0.67138 -0.66501 -0.64729 -0.64444 -0.63471 -0.62105 -0.61472 -0.61067 -0.60591 -0.60452 -0.59652 -0.58948 -0.58888 -0.57932 -0.57849 -0.57757 -0.57490 -0.57405 -0.57305 -0.56921 -0.56497 -0.55897 -0.55368 -0.54638 -0.54242 -0.54047 -0.53760 -0.53531 -0.53246 -0.53095 -0.52885 -0.52794 -0.52292 -0.51706 -0.51520 -0.51495 -0.51247 -0.50675 -0.50400 -0.50346 -0.50086 -0.49731 -0.49313 -0.48695 -0.48646 -0.48257 -0.48160 -0.47410 -0.46863 -0.46450 -0.46212 -0.46129 -0.45632 -0.45555 -0.45009 -0.44358 -0.44037 -0.43443 -0.42524 -0.42184 -0.42125 -0.41713 -0.41321 -0.40699 -0.40170 -0.39599 -0.38562 -0.37989 -0.37898 -0.37411 -0.36312 -0.35005 -0.33481 -0.33058 -0.31491 -0.30927 -0.29313</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="613">-0.04026 -0.00349 0.00152 0.00795 0.01124 0.02025 0.02427 0.03445 0.05571 0.05999 0.08907 0.11798 0.12923 0.13274 0.15121 0.15337 0.15566 0.15931 0.16192 0.16601 0.16995 0.17670 0.18324 0.18474 0.19212 0.19513 0.19850 0.20466 0.20591 0.20922 0.21100 0.21597 0.22084 0.22097 0.22397 0.22893 0.23007 0.23425 0.23706 0.24275 0.24340 0.24772 0.24862 0.25200 0.26084 0.27017 0.27149 0.27792 0.27892 0.28132 0.28409 0.28572 0.28881 0.29109 0.29611 0.30113 0.30344 0.31089 0.31490 0.31796 0.32412 0.32584 0.32648 0.33670 0.34207 0.34578 0.34946 0.35369 0.35488 0.36537 0.37460 0.37591 0.38176 0.38349 0.38888 0.39251 0.39645 0.40062 0.40638 0.41171 0.41695 0.41953 0.42939 0.43740 0.44666 0.45282 0.45788 0.46077 0.46514 0.46683 0.47350 0.47462 0.47860 0.48249 0.48507 0.49014 0.49483 0.49857 0.50415 0.50578 0.51228 0.51543 0.51694 0.52023 0.52285 0.52567 0.52859 0.53274 0.53747 0.54136 0.54384 0.54990 0.55095 0.55550 0.56093 0.56632 0.56712 0.57165 0.57373 0.57691 0.58351 0.58960 0.59048 0.59145 0.59886 0.60691 0.60929 0.61043 0.61476 0.62373 0.62625 0.62783 0.63713 0.64098 0.64444 0.65186 0.65445 0.65879 0.66029 0.66668 0.67327 0.67921 0.68225 0.68656 0.68915 0.69781 0.69847 0.69966 0.70312 0.70659 0.71030 0.71196 0.71985 0.72214 0.72414 0.72660 0.72695 0.72864 0.73109 0.73187 0.73770 0.74128 0.74275 0.74554 0.74870 0.75228 0.75472 0.75643 0.75979 0.76630 0.76834 0.77092 0.77190 0.77738 0.77974 0.78095 0.78506 0.78702 0.78811 0.79329 0.79540 0.79735 0.80051 0.80558 0.80695 0.81011 0.81385 0.81520 0.81711 0.82484 0.82641 0.82866 0.83384 0.83589 0.83906 0.84456 0.84565 0.84895 0.85724 0.86006 0.86337 0.86627 0.86990 0.87878 0.88764 0.89175 0.89493 0.89946 0.91085 0.91329 0.91638 0.92425 0.92707 0.93141 0.94558 0.95048 0.96283 0.96828 0.98550 0.99415 0.99680 1.00102 1.00673 1.02135 1.02928 1.03592 1.04492 1.05449 1.07169 1.08596 1.09575 1.10031 1.11030 1.12154 1.12697 1.13228 1.13889 1.14888 1.15317 1.16228 1.16316 1.16755 1.17216 1.17478 1.18412 1.18888 1.19213 1.19885 1.20515 1.21111 1.22219 1.23153 1.23753 1.24507 1.25184 1.25882 1.26438 1.26921 1.27369 1.27935 1.28580 1.29107 1.29770 1.29855 1.30255 1.30828 1.31340 1.32122 1.32676 1.33398 1.33887 1.34369 1.35120 1.35676 1.36375 1.36890 1.37702 1.38337 1.38776 1.39453 1.39619 1.39753 1.40059 1.40499 1.41143 1.41577 1.41695 1.41935 1.42494 1.43011 1.43778 1.44107 1.44521 1.44806 1.45536 1.46802 1.47289 1.48359 1.49263 1.50466 1.51446 1.52651 1.52837 1.53138 1.53376 1.54296 1.55500 1.55779 1.56046 1.56226 1.56519 1.57425 1.57993 1.59062 1.59191 1.60444 1.61793 1.62696 1.63641 1.64867 1.65523 1.66031 1.66860 1.67535 1.68112 1.68545 1.68805 1.69148 1.69552 1.70301 1.71210 1.72057 1.72825 1.73476 1.73861 1.74291 1.75523 1.75759 1.76336 1.76676 1.77100 1.77379 1.78350 1.78747 1.78945 1.79456 1.79869 1.80199 1.80294 1.80983 1.81744 1.81933 1.82640 1.83280 1.83653 1.83727 1.83889 1.84270 1.84545 1.84953 1.85088 1.85334 1.85667 1.86216 1.86469 1.86769 1.86950 1.87150 1.87749 1.88364 1.88434 1.88631 1.88989 1.89653 1.89781 1.90292 1.91357 1.92297 1.93066 1.93708 1.94009 1.94633 1.95168 1.95263 1.95556 1.95930 1.96406 1.96602 1.97491 1.97652 1.98239 1.99318 1.99616 2.00322 2.00614 2.00685 2.00994 2.01418 2.01999 2.02313 2.02955 2.03353 2.03715 2.04075 2.04375 2.04767 2.05384 2.05966 2.06295 2.07275 2.07500 2.07884 2.08119 2.08938 2.08999 2.09840 2.09987 2.10258 2.11798 2.11973 2.12387 2.12997 2.13682 2.14223 2.14625 2.14742 2.15418 2.16515 2.16811 2.17199 2.17826 2.18234 2.18918 2.19242 2.19330 2.19754 2.21491 2.22478 2.22849 2.23356 2.24369 2.24848 2.25799 2.26697 2.27124 2.27621 2.28337 2.29837 2.30208 2.31712 2.32665 2.33550 2.33709 2.34419 2.35147 2.35295 2.35690 2.36152 2.36859 2.37337 2.37756 2.37965 2.38369 2.39913 2.40688 2.42188 2.43157 2.43457 2.43821 2.44636 2.44748 2.45579 2.46102 2.46495 2.46835 2.47799 2.49151 2.49996 2.50546 2.51271 2.51982 2.53218 2.53927 2.54872 2.55796 2.57589 2.58497 2.58793 2.59120 2.60020 2.62467 2.63354 2.64509 2.65127 2.65666 2.66033 2.66219 2.67678 2.68196 2.68480 2.69330 2.70395 2.70856 2.70985 2.71458 2.73360 2.73857 2.74179 2.75855 2.77692 2.78656 2.79048 2.79347 2.80103 2.80530 2.81918 2.82327 2.82714 2.83623 2.84329 2.85015 2.85260 2.86410 2.88045 2.88388 2.89605 2.89937 2.91668 2.92288 2.93712 2.94412 2.94645 2.96346 2.96794 2.97704 2.98248 2.98450 2.99268 3.00566 3.00915 3.01803 3.02451 3.03466 3.04681 3.05087 3.07006 3.07337 3.07428 3.08353 3.09424 3.10581 3.10830 3.10887 3.11556 3.11618 3.12193 3.12234 3.12467 3.12805 3.13327 3.13571 3.14143 3.14414 3.14580 3.14882 3.15044 3.15432 3.15894 3.17132 3.17724 3.19417 3.19773 3.20989 3.21604 3.21931 3.23637 3.25053 3.25160 3.26410 3.27500 3.30560 3.31485 3.34113 3.41860 3.46760 3.49278 3.49811 3.50767 3.51423 3.54369 3.60998 3.61657 3.61768 3.66816 3.67227 3.67977 3.72503 3.72986 3.73880 3.76073 3.77885 3.78265 3.92072 3.92161 3.96174 3.96694 4.91960 4.93172 4.93985 4.94500 5.01460 5.03255 5.04408</array>
                     <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="74">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H C H H C C C C C H C H C H H H C C C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="74">0.453701 0.159062 -0.019842 -0.116459 -0.002480 0.114404 -0.203110 0.092658 0.085804 0.113040 0.138276 -0.005187 -0.201353 -0.117921 0.082006 0.143244 -0.010889 0.098414 0.093317 0.629103 -0.181921 -0.168909 -0.181956 0.625766 -0.169936 -0.180795 -0.180690 -0.241873 0.034567 0.148432 0.128260 -0.391394 -0.017716 0.058754 0.073989 0.081324 -0.000028 0.076684 0.061385 0.083350 -0.364540 -0.083608 0.047861 0.000491 0.071129 0.250744 0.105034 -0.261645 -0.027778 0.044300 0.045092 0.041848 0.088934 -0.113681 0.064097 0.067001 -0.092251 0.056849 -0.084742 -0.071360 -0.041640 0.035248 -0.035902 0.038332 -0.041904 0.045485 0.041576 0.047336 -0.044971 -0.178897 0.029586 0.041135 0.048237 0.049525</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</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="44">1 2 3 4 5 6 7 11 12 13 14 16 17 20 21 22 23 24 25 26 27 28 30 31 32 33 37 41 42 44 46 48 49 54 57 58 59 60 61 63 65 69 70 71</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">Co C C C C C N C C N C C C C F F F C F F F C C C O C C O C C C O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">0.453701 0.159062 0.072816 -0.116459 0.083324 0.227444 -0.203110 0.138276 0.076819 -0.201353 -0.117921 0.241657 0.082428 0.629103 -0.181921 -0.168909 -0.181956 0.625766 -0.169936 -0.180795 -0.180690 -0.207306 0.148432 0.128260 -0.391394 0.196351 0.221390 -0.364540 -0.035747 0.160554 0.355778 -0.261645 0.103462 0.017417 -0.092251 0.056849 -0.049494 -0.033029 0.003845 0.005674 0.005432 -0.044971 -0.178897 0.168483</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.10513835e-01 -1.93064437e+00 1.83961858e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.74408948e+02 1.19960783e+01 6.14967210e+02 -1.06080067e+00 4.38662833e+01 5.01181217e+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">-4.3571 -0.0044 -0.0029 -0.0023 4.5067 8.9561 12.9067 18.7597 21.2377</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        <array dataType="xsd:double" dictRef="cc:frequency" size="216">12.6912 18.7067 20.9496 22.7691 28.4168 30.0600 45.3436 47.5269 50.9376 63.4977 67.3708 75.0380 82.0899 93.7798 104.5432 107.9305 114.2548 128.7206 138.2474 139.3639 154.6778 157.5570 159.9604 172.4777 177.3619 179.8363 184.3819 192.9080 209.2925 225.7502 234.5698 242.6586 248.9651 258.7935 263.6790 275.0381 289.3058 292.8985 307.2057 308.3388 320.6288 339.3078 346.9951 362.9076 369.2075 377.8518 382.0843 393.8689 404.4396 413.8629 417.4021 426.7183 427.4693 442.9579 447.2062 451.2807 459.0311 468.0338 473.6195 499.1703 505.6873 528.0880 530.8532 554.1147 557.1699 584.9725 587.1971 599.3015 609.5087 614.5181 627.1335 631.3760 640.4450 657.5630 685.1233 693.2329 696.8485 700.9103 703.7529 706.9175 715.3978 724.8300 737.2843 757.9988 772.7715 783.5790 793.8401 811.1470 811.4816 826.5761 827.0997 879.5528 883.6997 887.3588 890.1960 905.2023 917.3177 934.2213 944.1306 953.6939 972.7341 973.8165 980.6799 986.3726 1005.9954 1009.8904 1016.8622 1017.8806 1021.4728 1027.8505 1029.2081 1037.1576 1039.6946 1045.4091 1048.9966 1057.9500 1061.9245 1062.7700 1063.5767 1072.2907 1088.6210 1106.5776 1112.3695 1121.0733 1125.5821 1131.5715 1142.3914 1145.6729 1151.6282 1164.6312 1165.2517 1199.4104 1200.7731 1203.0354 1215.5661 1220.7728 1226.6639 1228.9936 1237.5941 1302.0433 1304.6320 1307.2947 1314.7835 1316.6935 1333.2929 1337.8426 1341.5743 1346.0920 1353.8073 1362.1903 1367.2041 1373.1373 1377.8195 1381.3888 1384.0702 1386.0976 1390.0160 1422.4465 1423.0904 1433.1412 1436.9605 1437.4442 1440.2899 1451.4498 1459.2886 1461.0032 1468.4040 1470.0138 1471.7825 1485.0850 1502.8811 1515.4932 1539.8540 1557.4573 1562.7986 1574.2316 1660.2405 1671.0677 1675.7251 1679.8704 1685.8027 1691.0593 1715.6872 1728.8394 1734.5625 1798.6366 3052.0029 3057.8501 3059.1843 3062.7795 3065.8462 3095.0776 3114.0933 3137.9273 3151.3723 3152.3226 3157.7292 3161.0863 3164.6939 3170.5927 3183.7448 3190.6146 3192.7835 3200.5585 3207.6123 3217.6540 3223.6974 3227.4923 3241.4972 3246.4587 3255.2072 3258.8806 3260.2580 3267.9374 3270.0148 3272.5388</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1/E:(6,7)(8,9);(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHCHC3HOCHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s1s69;s70;s71;s71;s71;/rC:.2218,-1.089,.7551;-1.5148,.9853,.1873;-2.0612,2.2604,.1425;-1.2759,3.3327,.5599;.023,3.1095,.9951;.4942,1.8013,1.0219;-.2636,.7765,.6398;-3.0764,2.4188,-.2223;.6737,3.9235,1.3124;1.5089,1.5688,1.3431;-2.1885,-.2305,-.3099;-3.4682,-.247,-.8537;-1.4297,-1.3398,-.2616;-3.9497,-1.4451,-1.3666;-4.0717,.659,-.8835;-1.8893,-2.4874,-.7568;-3.1512,-2.5836,-1.3289;-1.2302,-3.3517,-.69;-3.4911,-3.5387,-1.7308;-1.8647,4.7256,.5161;-2.2511,5.0424,-.7224;-.9976,5.6513,.9187;-2.942,4.8106,1.301;-5.3353,-1.5348,-1.9672;-5.9335,-.347,-2.0368;-5.2878,-2.0382,-3.2028;-6.1169,-2.3386,-1.2413;.568,-.4818,3.9437;.7024,-.232,4.9958;-.7127,-.9047,3.52;1.6877,-.4159,3.1127;1.7117,-.6642,1.8592;-1.8253,-1.0106,4.526;-1.5355,-.6429,5.518;-2.6965,-.4454,4.1622;-2.1317,-2.0653,4.6082;3.0218,-.0334,3.6887;3.4559,.7872,3.0978;2.9533,.2668,4.7415;3.7063,-.8927,3.605;-1.0017,-1.2227,2.3371;3.4127,-2.4403,-.0523;3.7637,-3.2122,-.7571;2.7766,-3.2286,1.1152;3.4292,-4.0828,1.337;1.4043,-3.7319,.9072;1.2288,-4.8225,.8543;.4153,-3.0153,.8158;4.6668,-1.7532,.5044;5.2973,-2.4818,1.0371;5.276,-1.3072,-.2944;4.3837,-.9612,1.2127;2.7348,-2.5904,2.0078;3.7955,-1.9931,-3.057;4.4336,-1.7398,-3.9077;3.475,-3.0362,-2.979;3.42,-1.0864,-2.1425;3.8291,.35,-2.2386;4.2113,.9271,-3.4605;3.8234,1.1708,-1.099;4.5936,2.265,-3.5356;4.1916,.3305,-4.3752;4.2067,2.509,-1.1716;3.5,.7559,-.1427;4.5967,3.0633,-2.3906;4.8813,2.69,-4.5004;4.1945,3.1232,-.2677;4.8912,4.1138,-2.4513;2.5921,-1.4922,-.9379;1.3532,-.9677,-.8235;.7987,-.1104,-1.9427;1.2942,-.3101,-2.9034;-.2729,-.2811,-2.1107;.9225,.965,-1.732;/R:/0/N:49,33,37,54,71,65,61,63,59,60,5,17,44,6,16,46,28,3,12,42,30,31,57,70,58,4,14,2,11,69,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(7,8)(9,10)(11,12)(14,15)(18,19)(21,22)(26,27)(28,29)(31,32)(34,35,36,37,38,39)(40,41)(43,44)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=CoIII_ald_iso_ins2_alky_prod_cycle.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "CoIII_ald_iso_ins2_alky_prod_cycle.chk"</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">2078</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1817</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1817</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2833</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2078</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">170</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">170</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">6677.1390057624</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0828299076</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C32H30CoF6N2O3(1+)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0800196 0.0589259 0.0511687</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1932  1923  1923  1925  1932 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.54793289041</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.81731844617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.269385555761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.64619672740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.828878281226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.64595796968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000238757715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.64703439002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001076420339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.64785187251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000817482491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.64786886050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016987990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.64786967232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000811815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.64786985249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000180169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.64786988637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.64786989794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.64786990266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.64786990488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.64786990574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.64786990634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.64786990616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.64786990626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</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">-3554.64786991</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">3.542110779797e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.170106851273e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.927257137126e+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">NGot=  7527202816 LenX=  7518513986 LenY=  7514193824</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT55272.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-03-21T16:16:22.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="170">-277.80730 -33.04551 -28.67109 -28.67048 -28.66362 -24.85866 -24.85844 -24.85613 -24.85601 -24.85589 -24.85558 -19.30625 -19.25488 -19.24698 -14.51165 -14.50773 -10.55578 -10.55543 -10.40773 -10.37911 -10.37840 -10.37386 -10.37360 -10.36086 -10.35878 -10.35580 -10.35486 -10.33730 -10.33629 -10.33210 -10.33118 -10.30492 -10.30214 -10.30166 -10.29345 -10.29007 -10.28975 -10.28925 -10.28902 -10.28736 -10.28610 -10.28215 -10.28041 -10.27859 -10.27608 -10.26896 -10.26873 -10.26595 -3.87607 -2.55277 -2.55093 -2.53748 -1.44251 -1.44213 -1.35097 -1.35057 -1.34805 -1.34776 -1.20135 -1.15187 -1.13651 -1.12181 -1.09378 -0.96910 -0.96644 -0.96245 -0.94033 -0.93422 -0.89679 -0.88359 -0.88316 -0.85731 -0.84743 -0.84412 -0.84304 -0.83850 -0.83051 -0.81898 -0.79982 -0.79763 -0.77578 -0.76945 -0.75785 -0.75327 -0.72293 -0.71172 -0.70840 -0.70751 -0.70647 -0.70614 -0.70377 -0.69445 -0.68926 -0.67767 -0.66463 -0.64985 -0.64489 -0.63348 -0.62237 -0.61508 -0.61092 -0.60596 -0.60170 -0.59685 -0.58917 -0.58848 -0.58152 -0.58090 -0.57930 -0.57613 -0.57521 -0.57303 -0.56989 -0.56515 -0.55713 -0.55342 -0.54689 -0.54384 -0.54074 -0.53978 -0.53627 -0.53336 -0.53236 -0.52948 -0.52820 -0.52294 -0.51867 -0.51841 -0.51710 -0.51234 -0.50643 -0.50349 -0.50305 -0.50057 -0.49485 -0.49236 -0.48685 -0.48401 -0.48323 -0.48139 -0.47400 -0.46889 -0.46454 -0.46172 -0.46081 -0.45613 -0.45520 -0.44906 -0.44195 -0.43948 -0.43379 -0.42440 -0.42067 -0.41987 -0.41592 -0.41199 -0.40576 -0.40057 -0.39472 -0.38442 -0.37947 -0.37799 -0.37366 -0.36290 -0.34750 -0.33438 -0.33104 -0.31472 -0.31050 -0.29273</array>
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4.47935 4.48658 4.49530 4.49989 4.50268 4.50807 4.50973 4.51730 4.52306 4.52691 4.52955 4.53232 4.53352 4.53644 4.54438 4.54692 4.55131 4.55590 4.56303 4.56711 4.57167 4.58045 4.58254 4.59020 4.59678 4.60533 4.61062 4.61663 4.62341 4.63185 4.63970 4.64548 4.65312 4.65632 4.66256 4.66916 4.67708 4.68387 4.68660 4.68931 4.69799 4.70664 4.71170 4.71409 4.71998 4.72572 4.73290 4.73489 4.74141 4.74934 4.76039 4.76258 4.76678 4.77778 4.78476 4.79179 4.79539 4.79913 4.80152 4.80457 4.81038 4.81638 4.81959 4.82123 4.82589 4.83608 4.84138 4.84922 4.85204 4.85275 4.86089 4.86584 4.87314 4.87726 4.88073 4.88918 4.89292 4.89935 4.90596 4.91591 4.92200 4.92721 4.93019 4.93394 4.94166 4.94860 4.95113 4.95675 4.96004 4.96312 4.97435 4.97636 4.98133 4.98964 4.99697 5.00695 5.00973 5.01434 5.01902 5.02269 5.03228 5.04201 5.04690 5.05644 5.06890 5.07174 5.07509 5.08143 5.09489 5.09910 5.10158 5.11040 5.12071 5.12491 5.12763 5.13545 5.13988 5.14754 5.14792 5.15431 5.15964 5.16476 5.16764 5.17475 5.17619 5.18440 5.19199 5.19612 5.20385 5.20903 5.21412 5.22935 5.23646 5.24666 5.24815 5.26415 5.27397 5.27610 5.28010 5.28840 5.29456 5.29644 5.30226 5.30690 5.31194 5.32306 5.32398 5.32562 5.33337 5.33445 5.33911 5.34397 5.35946 5.36242 5.36695 5.36932 5.38165 5.38403 5.39134 5.39713 5.40139 5.40444 5.40636 5.41422 5.41588 5.42024 5.42245 5.42710 5.43209 5.43565 5.44654 5.44767 5.45146 5.45408 5.45992 5.46920 5.48265 5.48493 5.49305 5.50298 5.50447 5.51251 5.51779 5.52061 5.53061 5.53259 5.54829 5.55954 5.56820 5.57435 5.57928 5.58350 5.59675 5.60402 5.61291 5.61690 5.62169 5.62687 5.63450 5.63795 5.64782 5.65695 5.66915 5.67111 5.67473 5.68523 5.69150 5.70157 5.70911 5.71840 5.72602 5.73738 5.74240 5.74928 5.75046 5.75589 5.76049 5.77023 5.77667 5.78208 5.80779 5.81705 5.82395 5.83080 5.83996 5.84606 5.86084 5.86915 5.87837 5.88284 5.90632 5.91289 5.91979 5.92982 5.95189 5.95519 5.98585 6.00577 6.01419 6.08097 6.09926 6.13062 6.14496 6.14987 6.17140 6.18366 6.20689 6.23027 6.25639 6.26454 6.29190 6.31134 6.34599 6.47061 6.50858 6.55609 6.57100 6.63953 6.65800 6.72277 6.72602 6.77712 6.78147 6.81575 6.83408 6.86789 6.86846 6.87922 6.90918 6.90977 6.91207 6.91282 6.92070 6.92096 6.92600 6.92635 6.92797 6.92996 6.93887 6.93978 6.94428 6.94904 6.95004 6.95164 6.95647 6.97834 7.00444 7.04731 7.04979 7.05335 7.05459 7.05531 7.07339 7.08557 7.09115 7.13046 7.13144 7.16362 7.16664 7.21476 7.21594 7.24396 7.33777 7.36092 7.39826 7.43778 7.43884 7.45305 7.45597 7.46477 7.49592 7.51225 7.51968 7.58862 7.58988 7.67256 7.67388 7.70938 7.71102 8.35309 8.35424 8.38428 8.38600 8.39623 8.40120 8.53339 8.53430 8.55864 8.56643 8.65280 8.65847 8.76421 8.76518 8.84363 8.84504 8.86961 8.87420 8.97293 8.97454 9.02729 9.02914 9.06268 9.06322 9.07991 9.08561 9.17227 9.17570 9.23563 9.23748 10.06256 10.06521 10.07721 10.07834 10.08493 10.09732 10.14017 10.15931 10.19354 10.64398 10.68639 10.72702 10.76278 11.00283 11.01002 11.03771 22.83355 22.92038 23.00532 23.01145 23.02849 23.07970 23.11227 23.14318 23.23204 23.24960 23.26291 23.28595 23.30079 23.30245 23.32225 23.34041 23.37541 23.39251 23.41990 23.46209 23.51535 23.56653 23.58594 23.60993 23.70037 23.72964 23.73714 23.76861 23.83324 23.84708 23.86021 24.19335 33.16160 33.23444 44.42837 44.57568 44.69748 57.23586 57.24841 57.34761 57.35869 57.48377 57.51169</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H C H H C C C C C H C H C H H H C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="74">0.520702 0.130351 -0.132946 -0.034439 -0.072581 0.007386 0.123847 0.146546 0.151728 0.163149 0.140149 -0.108233 0.015475 -0.012169 0.144439 0.075661 -0.130074 0.163920 0.153211 0.562300 -0.180005 -0.177786 -0.180020 0.562054 -0.179152 -0.180513 -0.180039 -0.312155 0.126083 0.310890 0.264160 -0.526376 -0.257337 0.097212 0.103766 0.106698 -0.254238 0.108469 0.110369 0.109884 -0.460074 0.167713 0.086255 -0.155167 0.113535 0.262164 0.133999 -0.349818 -0.361187 0.109205 0.108894 0.090358 0.122612 -0.237902 0.110830 0.118211 0.059400 0.036848 -0.206067 -0.223012 -0.154846 0.136804 -0.175022 0.126485 -0.148679 0.150967 0.147150 0.153666 0.019670 -0.234444 -0.353327 0.109718 0.112437 0.102239</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7916 -5.4434 5.0719</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4821</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-236.5255 -208.9224 -229.6243</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.7173 9.1094 0.0493</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.5014 16.1017 -4.6002 -5.7173 9.1094 0.0493</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-130.4343 -180.8332 100.3149 45.4514 -9.7231 44.9196 13.0988 -5.2276 13.3218 -13.6585</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14973.6591 -7777.2181 -5937.8944 -268.9364 218.1410 60.6923 -1.1197 30.5051 -26.2757 -3484.6554 -3266.9848 -2425.9663 -86.3052 149.7527 36.7712</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1647">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 dictRef="cc:occupiedorbs">
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a61"
                        x3="4.593639"
                        y3="2.265015"
                        z3="-3.535596">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a62"
                        x3="4.191637"
                        y3="0.330545"
                        z3="-4.375237">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a63"
                        x3="4.206726"
                        y3="2.509037"
                        z3="-1.171631">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a64"
                        x3="3.50001"
                        y3="0.755854"
                        z3="-0.142736">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a65"
                        x3="4.596708"
                        y3="3.063329"
                        z3="-2.39059">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a66"
                        x3="4.881305"
                        y3="2.690022"
                        z3="-4.500387">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a67"
                        x3="4.194485"
                        y3="3.12321"
                        z3="-0.26767">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a68"
                        x3="4.891197"
                        y3="4.113764"
                        z3="-2.45128">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a69"
                        x3="2.592139"
                        y3="-1.492176"
                        z3="-0.937935">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a70"
                        x3="1.353238"
                        y3="-0.967746"
                        z3="-0.82351">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a71"
                        x3="0.798718"
                        y3="-0.110444"
                        z3="-1.942658">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a72"
                        x3="1.294161"
                        y3="-0.310084"
                        z3="-2.903392">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a73"
                        x3="-0.272925"
                        y3="-0.281111"
                        z3="-2.110706">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a74"
                        x3="0.922531"
                        y3="0.965013"
                        z3="-1.731997">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a1 a70" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a42 a49" order="S"/>
                  <bond atomRefs2="a42 a69" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a57 a69" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
               </bondArray>
               <formula concise="C32H30CoF6N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">633.2776192000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H17O.C12H6F6N2.C5H7O2.Co/c1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-4(6)3-5(2)7;/h5-9,11-12H,3,10H2,1-2H3;1-6H;3H,1-2H3;/q-1;2*-2;+5/rC32H30CoF6N2O3/c1-20-13-16-42-33(43-21(2)17-22(3)44-33,24(5)30(20)23(4)25-9-7-6-8-10-25)40-14-11-26(31(34,35)36)18-28(40)29-19-27(32(37,38)39)12-15-41(29)33/h6-12,14-20H,4,13H2,1-3,5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1/E:(6,7)(8,9);(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHCHC3HOCHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s1s69;s70;s71;s71;s71;/rC:.2218,-1.089,.7551;-1.5148,.9853,.1873;-2.0612,2.2604,.1425;-1.2759,3.3327,.5599;.023,3.1095,.9951;.4942,1.8013,1.0219;-.2636,.7765,.6398;-3.0764,2.4188,-.2223;.6737,3.9235,1.3124;1.5089,1.5688,1.3431;-2.1885,-.2305,-.3099;-3.4682,-.247,-.8537;-1.4297,-1.3398,-.2616;-3.9497,-1.4451,-1.3666;-4.0717,.659,-.8835;-1.8893,-2.4874,-.7568;-3.1512,-2.5836,-1.3289;-1.2302,-3.3517,-.69;-3.4911,-3.5387,-1.7308;-1.8647,4.7256,.5161;-2.2511,5.0424,-.7224;-.9976,5.6513,.9187;-2.942,4.8106,1.301;-5.3353,-1.5348,-1.9672;-5.9335,-.347,-2.0368;-5.2878,-2.0382,-3.2028;-6.1169,-2.3386,-1.2413;.568,-.4818,3.9437;.7024,-.232,4.9958;-.7127,-.9047,3.52;1.6877,-.4159,3.1127;1.7117,-.6642,1.8592;-1.8253,-1.0106,4.526;-1.5355,-.6429,5.518;-2.6965,-.4454,4.1622;-2.1317,-2.0653,4.6082;3.0218,-.0334,3.6887;3.4559,.7872,3.0978;2.9533,.2668,4.7415;3.7063,-.8927,3.605;-1.0017,-1.2227,2.3371;3.4127,-2.4403,-.0523;3.7637,-3.2122,-.7571;2.7766,-3.2286,1.1152;3.4292,-4.0828,1.337;1.4043,-3.7319,.9072;1.2288,-4.8225,.8543;.4153,-3.0153,.8158;4.6668,-1.7532,.5044;5.2973,-2.4818,1.0371;5.276,-1.3072,-.2944;4.3837,-.9612,1.2127;2.7348,-2.5904,2.0078;3.7955,-1.9931,-3.057;4.4336,-1.7398,-3.9077;3.475,-3.0362,-2.979;3.42,-1.0864,-2.1425;3.8291,.35,-2.2386;4.2113,.9271,-3.4605;3.8234,1.1708,-1.099;4.5936,2.265,-3.5356;4.1916,.3305,-4.3752;4.2067,2.509,-1.1716;3.5,.7559,-.1427;4.5967,3.0633,-2.3906;4.8813,2.69,-4.5004;4.1945,3.1232,-.2677;4.8912,4.1138,-2.4513;2.5921,-1.4922,-.9379;1.3532,-.9677,-.8235;.7987,-.1104,-1.9427;1.2942,-.3101,-2.9034;-.2729,-.2811,-2.1107;.9225,.965,-1.732;/R:/0/N:49,33,37,54,71,65,61,63,59,60,5,17,44,6,16,46,28,3,12,42,30,31,57,70,58,4,14,2,11,69,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(7,8)(9,10)(11,12)(14,15)(18,19)(21,22)(26,27)(28,29)(31,32)(34,35,36,37,38,39)(40,41)(43,44)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=CoIII_ald_iso_ins2_alky_prod_cycle.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "CoIII_ald_iso_ins2_alky_prod_cycle.chk"</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">2078</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1817</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1817</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2833</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2078</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">170</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">170</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">6677.1390057624</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4134 DFT=T Ex+Corr=M06L 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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C32H30CoF6N2O3(1+)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0800196 0.0589259 0.0511687</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1932  1923  1923  1925  1932 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.90439368984</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.93675239984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032358710000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.81073058637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.126021813472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.94642170284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135691116472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.95112323611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004701533266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.96617409856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015050862457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97088499851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004710899943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97093321959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048221086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97093702090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003801307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97093807708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001056182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97093823986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97093825080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97093825452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97093825463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97093825495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3554.97093825487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000085</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">-3554.97093825</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.544286429534e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.170366725961e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.927274336014e+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">NGot=  7527202816 LenX=  7518513986 LenY=  7514193824</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT26055.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-03-21T16:44:55.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="170">-277.00918 -32.78605 -28.35254 -28.35180 -28.34588 -24.54197 -24.54163 -24.53957 -24.53948 -24.53929 -24.53904 -19.02347 -18.97453 -18.96259 -14.24472 -14.23993 -10.30970 -10.30922 -10.16445 -10.13637 -10.13528 -10.12999 -10.12921 -10.11924 -10.11689 -10.11232 -10.11104 -10.09663 -10.09519 -10.09188 -10.09071 -10.07189 -10.06410 -10.06301 -10.06030 -10.05158 -10.05143 -10.05070 -10.05047 -10.04910 -10.04746 -10.04702 -10.04381 -10.03974 -10.03799 -10.03727 -10.03670 -10.03033 -3.72348 -2.38221 -2.37944 -2.37227 -1.30436 -1.30392 -1.22093 -1.22045 -1.21823 -1.21790 -1.06934 -1.02072 -1.00713 -0.97841 -0.95162 -0.82769 -0.82530 -0.82186 -0.79869 -0.79530 -0.75990 -0.74842 -0.74511 -0.72112 -0.70896 -0.70887 -0.70741 -0.69911 -0.69636 -0.68510 -0.66370 -0.66261 -0.63791 -0.63638 -0.62140 -0.61413 -0.59099 -0.57813 -0.57074 -0.56855 -0.56660 -0.56621 -0.56483 -0.56414 -0.55820 -0.54883 -0.52846 -0.52089 -0.51078 -0.50195 -0.49046 -0.48284 -0.48112 -0.47509 -0.47095 -0.46824 -0.46200 -0.45899 -0.44838 -0.44402 -0.44248 -0.44005 -0.43657 -0.43587 -0.43389 -0.43293 -0.42910 -0.42684 -0.41778 -0.41648 -0.41232 -0.40735 -0.40626 -0.40079 -0.40002 -0.39658 -0.39517 -0.39399 -0.39378 -0.38799 -0.38234 -0.38054 -0.37812 -0.37730 -0.37702 -0.37443 -0.37340 -0.37156 -0.36660 -0.36396 -0.36257 -0.36108 -0.35681 -0.35156 -0.34670 -0.34372 -0.34037 -0.33705 -0.33436 -0.33197 -0.32338 -0.32203 -0.31913 -0.30905 -0.30584 -0.30572 -0.30270 -0.30176 -0.29538 -0.28191 -0.27675 -0.26701 -0.26133 -0.25470 -0.23954 -0.23501 -0.23279 -0.22457 -0.22088 -0.21231 -0.20503 -0.19071</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1647">-0.12004 -0.10778 -0.09286 -0.09029 -0.08496 -0.07676 -0.06773 -0.05872 -0.03800 -0.03337 -0.00651 0.02549 0.03468 0.04312 0.04440 0.05304 0.06011 0.06140 0.06649 0.07112 0.07430 0.07885 0.08658 0.08819 0.09091 0.09418 0.09446 0.09921 0.09997 0.10326 0.10726 0.11138 0.11304 0.11570 0.11831 0.12178 0.12435 0.12700 0.12887 0.13171 0.13363 0.13422 0.13780 0.13879 0.13997 0.14467 0.14609 0.15003 0.15172 0.15653 0.15791 0.16088 0.16118 0.16396 0.16544 0.16725 0.16959 0.17112 0.17601 0.17700 0.18357 0.18956 0.19266 0.19558 0.19817 0.20103 0.20346 0.20826 0.21007 0.21149 0.21537 0.21613 0.22039 0.22337 0.22415 0.22501 0.22692 0.23046 0.23129 0.23303 0.23488 0.23719 0.23867 0.23987 0.24135 0.24414 0.24541 0.24753 0.25069 0.25235 0.25383 0.25395 0.25994 0.26201 0.26632 0.26799 0.27118 0.27191 0.27694 0.27826 0.28520 0.28640 0.28843 0.29134 0.29274 0.29357 0.29864 0.30004 0.30178 0.30422 0.30809 0.30949 0.31112 0.31372 0.31432 0.31801 0.32184 0.32642 0.32652 0.32805 0.33346 0.33555 0.33929 0.34162 0.34285 0.34643 0.34742 0.35045 0.35137 0.35556 0.35691 0.35862 0.35965 0.36316 0.36358 0.36747 0.36973 0.37215 0.37703 0.38067 0.38455 0.38522 0.38677 0.38881 0.39396 0.39678 0.39826 0.39981 0.40093 0.40248 0.40573 0.40586 0.41027 0.41136 0.41433 0.41583 0.41940 0.41958 0.42376 0.42559 0.42710 0.43108 0.43165 0.43424 0.43756 0.44061 0.44177 0.44284 0.44451 0.44762 0.45109 0.45307 0.45466 0.45536 0.46054 0.46088 0.46477 0.46578 0.46949 0.47201 0.47236 0.47720 0.47805 0.48075 0.48156 0.48422 0.48833 0.49014 0.49474 0.49774 0.50285 0.50470 0.50537 0.50952 0.51113 0.51250 0.51625 0.51971 0.52210 0.52288 0.52637 0.52833 0.53030 0.53609 0.53698 0.54177 0.54253 0.54556 0.54952 0.55404 0.55512 0.56232 0.56636 0.56845 0.57032 0.57219 0.58046 0.58252 0.58426 0.58630 0.58979 0.59316 0.59656 0.59934 0.60141 0.60532 0.60921 0.61143 0.61242 0.61496 0.61579 0.61891 0.62479 0.62576 0.62979 0.63558 0.63896 0.64056 0.64253 0.64558 0.64983 0.65082 0.65220 0.65606 0.66035 0.66499 0.66877 0.67007 0.67195 0.67444 0.67924 0.67941 0.68366 0.68735 0.68935 0.69174 0.69425 0.69483 0.69963 0.70068 0.70075 0.70542 0.71116 0.71291 0.71799 0.71937 0.72109 0.72792 0.73243 0.73342 0.73827 0.74044 0.74529 0.74668 0.74757 0.75268 0.75797 0.76266 0.76366 0.76706 0.77142 0.77577 0.78058 0.78202 0.78407 0.78532 0.78717 0.79051 0.79507 0.79625 0.79843 0.80421 0.80851 0.80922 0.81301 0.81965 0.82189 0.82432 0.82856 0.83249 0.83480 0.83765 0.84137 0.84313 0.84361 0.84840 0.84989 0.85424 0.85738 0.86634 0.86720 0.87308 0.87405 0.87829 0.88259 0.88433 0.88946 0.89095 0.89221 0.89670 0.89816 0.90401 0.90808 0.91017 0.91283 0.91534 0.91639 0.91791 0.91962 0.92265 0.92578 0.93394 0.94019 0.94188 0.94406 0.94591 0.95025 0.95314 0.95743 0.95890 0.96209 0.96553 0.96798 0.97068 0.97403 0.97666 0.97770 0.98137 0.98308 0.98647 0.98807 0.99093 0.99433 0.99666 1.00421 1.00491 1.00723 1.00889 1.01231 1.01733 1.01845 1.02160 1.02707 1.03010 1.03382 1.03478 1.03791 1.04035 1.04808 1.05249 1.05380 1.05969 1.06098 1.06414 1.06982 1.07287 1.07965 1.08043 1.08276 1.08689 1.08968 1.09479 1.09697 1.09932 1.10601 1.11022 1.11252 1.11889 1.12129 1.12464 1.12647 1.13059 1.13218 1.13517 1.13809 1.14266 1.14607 1.14879 1.15234 1.15526 1.15851 1.16042 1.16421 1.16945 1.17448 1.17923 1.18194 1.18393 1.18929 1.19010 1.19833 1.19884 1.20221 1.20720 1.21072 1.21600 1.22035 1.22526 1.22635 1.22944 1.23310 1.23624 1.24190 1.24391 1.24553 1.24704 1.24818 1.25574 1.25714 1.26009 1.26929 1.27117 1.27191 1.27429 1.28067 1.28147 1.28250 1.28516 1.29139 1.29344 1.29703 1.29897 1.30569 1.30859 1.31040 1.31286 1.31807 1.32210 1.32331 1.32449 1.32865 1.33236 1.33687 1.34118 1.34237 1.34451 1.34630 1.34885 1.35049 1.35825 1.36567 1.36702 1.37265 1.37300 1.37473 1.37851 1.38232 1.38543 1.39293 1.39383 1.39719 1.40003 1.40136 1.40683 1.40784 1.41279 1.41465 1.41696 1.42364 1.42596 1.42713 1.43228 1.43608 1.44124 1.44432 1.44698 1.44817 1.45130 1.45365 1.45730 1.45980 1.46524 1.46909 1.47418 1.47602 1.47946 1.48351 1.48436 1.48884 1.48920 1.49346 1.49437 1.49892 1.50283 1.50516 1.51347 1.51448 1.52016 1.52385 1.52544 1.52787 1.53606 1.53812 1.54237 1.54941 1.55499 1.55694 1.56105 1.56573 1.56663 1.56915 1.57522 1.57829 1.58161 1.58999 1.59447 1.59822 1.59960 1.60123 1.60843 1.61204 1.61750 1.62039 1.62771 1.62941 1.63369 1.63765 1.64080 1.64462 1.65027 1.65324 1.65873 1.66208 1.66803 1.67205 1.67247 1.67859 1.68148 1.69153 1.69286 1.69339 1.69652 1.70039 1.70585 1.71075 1.71532 1.71651 1.72547 1.72625 1.73437 1.73653 1.74033 1.74695 1.75060 1.75614 1.75755 1.76155 1.76645 1.77110 1.77452 1.77691 1.78335 1.79127 1.79964 1.80148 1.80376 1.80924 1.81193 1.81997 1.82755 1.83040 1.83448 1.83692 1.84715 1.85106 1.85703 1.86193 1.86493 1.86893 1.87159 1.87627 1.87683 1.87899 1.88772 1.89379 1.89801 1.90088 1.90796 1.90987 1.91684 1.92191 1.93268 1.93540 1.93837 1.94491 1.94581 1.95202 1.95625 1.96282 1.96769 1.96908 1.97576 1.98586 1.99016 1.99632 1.99989 2.00488 2.01495 2.01860 2.02433 2.02865 2.03580 2.03684 2.04656 2.04927 2.05614 2.06197 2.06811 2.07271 2.07522 2.08350 2.08736 2.09545 2.09870 2.10386 2.11068 2.11176 2.11441 2.11579 2.11894 2.11912 2.12495 2.13272 2.13408 2.14260 2.14709 2.15492 2.15722 2.15991 2.16358 2.16900 2.17491 2.18247 2.18893 2.19658 2.20095 2.20929 2.22270 2.22343 2.22739 2.22951 2.23492 2.23731 2.24061 2.24415 2.25984 2.26229 2.26274 2.27448 2.27887 2.29003 2.29591 2.30043 2.30236 2.31042 2.31073 2.31750 2.32322 2.32478 2.33547 2.33680 2.34314 2.35117 2.35244 2.35862 2.35894 2.36568 2.37232 2.37675 2.38451 2.38858 2.39194 2.39413 2.39803 2.40382 2.40708 2.41253 2.42267 2.42699 2.43570 2.43966 2.44093 2.44810 2.45729 2.45859 2.46513 2.47546 2.47954 2.48336 2.48696 2.48936 2.49799 2.50562 2.51011 2.51345 2.51412 2.52038 2.52704 2.53092 2.53542 2.53899 2.54580 2.55107 2.55676 2.56092 2.56628 2.57199 2.57608 2.58061 2.59142 2.59540 2.59986 2.60069 2.61317 2.62075 2.62557 2.63540 2.63835 2.64740 2.65222 2.65455 2.65819 2.66502 2.67207 2.67768 2.68093 2.68735 2.69644 2.69885 2.70062 2.70888 2.71261 2.71795 2.72345 2.72638 2.72977 2.73800 2.74080 2.74557 2.74732 2.75214 2.75466 2.75849 2.76254 2.76526 2.76615 2.77446 2.77713 2.78087 2.78206 2.78607 2.79048 2.79422 2.79824 2.80266 2.80435 2.81212 2.81342 2.81770 2.81850 2.82567 2.82708 2.83017 2.83495 2.83883 2.84307 2.84590 2.84979 2.85188 2.85559 2.85602 2.86222 2.86473 2.86796 2.87164 2.87367 2.87726 2.88231 2.88552 2.88690 2.89028 2.89320 2.89430 2.89580 2.89873 2.90366 2.90949 2.91309 2.92092 2.92242 2.92309 2.92694 2.92902 2.93047 2.93613 2.94115 2.94185 2.94878 2.95206 2.95542 2.95912 2.96306 2.96666 2.97298 2.97383 2.97476 2.97774 2.97962 2.98141 2.98811 2.99178 2.99756 2.99860 3.00171 3.00480 3.01141 3.01570 3.01864 3.02106 3.02385 3.02599 3.02739 3.03057 3.03300 3.03688 3.03988 3.04336 3.04798 3.04912 3.05245 3.05308 3.05765 3.05875 3.06120 3.06351 3.07117 3.07444 3.07571 3.08026 3.08209 3.08828 3.08954 3.09790 3.09893 3.10153 3.10455 3.10604 3.10877 3.11129 3.11147 3.12260 3.12435 3.12806 3.12971 3.13182 3.13952 3.14290 3.15055 3.15492 3.15626 3.15988 3.16148 3.16459 3.16685 3.17057 3.17581 3.17664 3.18227 3.18449 3.18770 3.18978 3.19342 3.19639 3.20132 3.20446 3.20719 3.20764 3.21284 3.21547 3.21954 3.22429 3.22672 3.22785 3.22822 3.23021 3.23255 3.23600 3.23995 3.24075 3.24774 3.24934 3.25133 3.25472 3.25950 3.26407 3.26873 3.27157 3.27670 3.27937 3.28067 3.28508 3.28725 3.28900 3.29156 3.29531 3.29710 3.29830 3.30011 3.30573 3.31112 3.31328 3.31539 3.31734 3.31994 3.32324 3.32806 3.33142 3.33784 3.33872 3.34499 3.34871 3.35149 3.35218 3.35639 3.35974 3.36375 3.36742 3.36922 3.37721 3.37859 3.38469 3.38526 3.39101 3.39597 3.39970 3.40393 3.40722 3.41025 3.41432 3.41767 3.42065 3.42453 3.43029 3.43108 3.43434 3.43670 3.44409 3.44636 3.45048 3.45214 3.45424 3.45995 3.46214 3.46458 3.47118 3.47531 3.47716 3.48249 3.48583 3.48937 3.49276 3.49491 3.49860 3.50092 3.50711 3.51170 3.51537 3.51682 3.52398 3.53203 3.53319 3.53406 3.53669 3.53901 3.54250 3.54874 3.55151 3.55551 3.55587 3.56231 3.56530 3.56921 3.57130 3.57305 3.57711 3.58169 3.58310 3.58590 3.59046 3.59234 3.59766 3.60075 3.60216 3.60677 3.61170 3.61377 3.61859 3.62154 3.62336 3.62556 3.63100 3.63399 3.63581 3.63739 3.64476 3.64740 3.65435 3.65663 3.65869 3.66124 3.66408 3.67076 3.67363 3.67546 3.68157 3.68408 3.68622 3.69320 3.69916 3.70269 3.70542 3.70802 3.71251 3.71689 3.72446 3.72674 3.73059 3.73400 3.73795 3.74555 3.74671 3.75166 3.75959 3.76448 3.76637 3.77138 3.77802 3.78072 3.78364 3.78743 3.79203 3.79443 3.79993 3.80064 3.80316 3.81090 3.81276 3.81663 3.82491 3.82721 3.83176 3.83778 3.84172 3.84376 3.84825 3.85477 3.85709 3.86148 3.86572 3.87394 3.87993 3.88624 3.89227 3.89460 3.89710 3.89975 3.90583 3.91118 3.91211 3.91829 3.92111 3.92411 3.92610 3.93070 3.93138 3.93306 3.93875 3.94148 3.94421 3.94500 3.94721 3.95121 3.95355 3.95792 3.96006 3.96144 3.97041 3.97199 3.97772 3.97986 3.98584 3.98628 3.98771 3.99033 3.99359 3.99924 4.00049 4.00280 4.00544 4.00937 4.01019 4.01409 4.01846 4.02239 4.02588 4.02835 4.03176 4.03534 4.03707 4.04568 4.04849 4.05251 4.05351 4.05989 4.06360 4.06738 4.06892 4.07170 4.07781 4.07894 4.08250 4.08763 4.08981 4.09214 4.10117 4.10529 4.11022 4.11384 4.11786 4.12586 4.12728 4.13413 4.13658 4.14065 4.14181 4.14790 4.15186 4.16062 4.16148 4.16488 4.16785 4.16927 4.17435 4.17714 4.17973 4.18124 4.18921 4.19055 4.19448 4.20038 4.20347 4.20918 4.21076 4.22668 4.22819 4.23480 4.23622 4.24334 4.24445 4.24818 4.25074 4.25172 4.26028 4.26181 4.26496 4.27118 4.27563 4.27817 4.28504 4.28630 4.29132 4.29241 4.29442 4.29969 4.30100 4.30611 4.30887 4.31186 4.31679 4.32604 4.33177 4.33358 4.33832 4.34162 4.35078 4.35448 4.35485 4.36201 4.36421 4.36852 4.37364 4.37428 4.37871 4.37972 4.38902 4.39160 4.39206 4.40262 4.40416 4.41370 4.41417 4.41790 4.42323 4.42931 4.43032 4.43614 4.45045 4.45434 4.46189 4.46440 4.46546 4.47190 4.47721 4.47794 4.48261 4.48645 4.49251 4.49723 4.49892 4.50220 4.51069 4.51498 4.52086 4.52322 4.53110 4.53305 4.54216 4.54442 4.54948 4.55214 4.55777 4.56356 4.56713 4.56907 4.57191 4.57785 4.58037 4.58353 4.59147 4.59640 4.59765 4.60720 4.61663 4.62050 4.63203 4.63545 4.64438 4.64890 4.65291 4.66376 4.66913 4.67277 4.67812 4.68331 4.69274 4.69600 4.70447 4.70709 4.71215 4.71916 4.72212 4.72609 4.72831 4.73855 4.74384 4.75081 4.75657 4.76796 4.77701 4.77866 4.78101 4.79304 4.79552 4.80312 4.80404 4.80952 4.81939 4.82106 4.82765 4.83010 4.83124 4.83859 4.84043 4.84262 4.84674 4.85531 4.86160 4.87526 4.87745 4.88189 4.89206 4.89378 4.89918 4.90748 4.91456 4.91818 4.92192 4.92457 4.92848 4.93268 4.93976 4.94810 4.95478 4.95856 4.96265 4.96727 4.97359 4.97697 4.98129 4.98747 4.99221 5.00216 5.00363 5.01585 5.02017 5.02578 5.02735 5.04090 5.04500 5.04913 5.05896 5.06175 5.07269 5.07415 5.08428 5.08525 5.09384 5.09942 5.10995 5.11457 5.12519 5.13614 5.14047 5.15057 5.15320 5.15857 5.15967 5.16266 5.17006 5.17170 5.18186 5.18279 5.18904 5.19606 5.19769 5.20070 5.21178 5.21784 5.22626 5.22799 5.23379 5.24697 5.25393 5.25435 5.26103 5.26382 5.27363 5.28534 5.29353 5.29849 5.30400 5.31541 5.32222 5.32441 5.33420 5.34237 5.34355 5.34479 5.35007 5.35364 5.35915 5.36364 5.37058 5.37635 5.38022 5.38155 5.38995 5.39668 5.39909 5.40135 5.40512 5.41525 5.42034 5.42287 5.42752 5.42931 5.43536 5.43993 5.44404 5.45150 5.45433 5.45831 5.46698 5.46924 5.47476 5.48127 5.49778 5.49907 5.50621 5.51333 5.52751 5.53431 5.53748 5.54912 5.55183 5.56113 5.56135 5.57676 5.58372 5.58789 5.60126 5.61354 5.62080 5.62452 5.62805 5.63567 5.64552 5.65637 5.66319 5.66778 5.67804 5.69149 5.69798 5.70010 5.71048 5.72052 5.72541 5.73506 5.75513 5.77810 5.78529 5.79248 5.79785 5.80033 5.80588 5.81468 5.81565 5.83166 5.83541 5.85021 5.85756 5.86159 5.87949 5.88182 5.89709 5.91809 5.92126 5.93295 5.94078 5.94986 5.96043 5.97691 5.98675 5.99931 6.02042 6.03244 6.05315 6.06481 6.13961 6.14635 6.17534 6.19175 6.20165 6.21738 6.23101 6.24866 6.27740 6.30673 6.31438 6.34154 6.35147 6.38505 6.50350 6.54188 6.59510 6.63389 6.68355 6.71489 6.76449 6.77518 6.83245 6.85226 6.88102 6.89772 6.93238 6.93302 6.94449 6.97305 6.97380 6.97576 6.97655 6.98491 6.98518 6.99211 6.99228 6.99258 6.99451 7.00369 7.00452 7.01163 7.01430 7.01533 7.01963 7.02613 7.04810 7.07651 7.11405 7.11809 7.12207 7.12406 7.12490 7.14690 7.15582 7.16151 7.19940 7.20048 7.23327 7.23650 7.28788 7.28915 7.31299 7.40329 7.43740 7.46579 7.51620 7.51731 7.53169 7.53478 7.55035 7.56759 7.59314 7.60080 7.66849 7.66995 7.75218 7.75356 7.78989 7.79151 8.40471 8.40593 8.43783 8.43964 8.45071 8.45602 8.59502 8.59601 8.62142 8.62962 8.72180 8.72778 8.84344 8.84447 8.92479 8.92629 8.95218 8.95693 9.05879 9.06043 9.11605 9.11801 9.15486 9.15541 9.17261 9.17869 9.27033 9.27388 9.33693 9.33881 10.07321 10.07610 10.08721 10.08852 10.09752 10.11049 10.15920 10.18009 10.22666 10.60048 10.61400 10.64792 10.68522 10.96528 10.97339 10.99877 22.82434 22.91556 23.00080 23.00823 23.02489 23.07392 23.10529 23.14181 23.22975 23.24879 23.26163 23.28358 23.29388 23.29868 23.32056 23.33571 23.37511 23.38716 23.41677 23.46146 23.51133 23.56285 23.58360 23.60992 23.69880 23.72874 23.73620 23.77040 23.83332 23.84969 23.85789 24.19979 33.20724 33.28039 44.51634 44.66637 44.78622 57.38292 57.39559 57.49562 57.50674 57.63273 57.66083</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H C H H C C C C C H C H C H H H C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="74">0.448964 0.229335 -0.145145 -0.137016 -0.115101 0.026792 -0.126374 0.230106 0.238209 0.282760 0.146955 -0.062725 -0.285024 -0.107732 0.259260 0.202910 -0.247147 0.269215 0.215200 0.861385 -0.265335 -0.265941 -0.265594 0.860102 -0.267192 -0.265786 -0.265285 -0.449473 0.209036 0.620368 0.476031 -0.597143 -0.396948 0.145249 0.133130 0.134918 -0.403440 0.140722 0.167610 0.151003 -0.673362 0.256057 0.128002 -0.281531 0.169534 0.363667 0.210945 -0.527403 -0.602077 0.168141 0.182781 0.126000 0.169193 -0.355396 0.194910 0.192983 0.007882 0.115229 -0.292254 -0.420496 -0.243009 0.241466 -0.268868 0.180456 -0.210892 0.229650 0.231008 0.233737 0.020257 -0.197746 -0.635117 0.179085 0.169768 0.156542</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7114 -5.2496 5.0608</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.3264</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-234.9814 -210.5887 -229.0727</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.5977 8.7268 -0.7552</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.1005 14.2922 -4.1918 -5.5977 8.7268 -0.7552</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-125.4455 -167.1179 100.8067 37.1874 -10.4297 44.4180 6.3008 -4.4947 15.5512 -14.6930</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14788.4453 -7792.1053 -5950.3162 -252.0395 214.4978 46.8955 -0.0003 73.2779 -23.8561 -3487.2271 -3269.4617 -2412.2047 -86.1242 150.3073 32.0033</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                        inline="InChI=1/C15H17O.C12H6F6N2.C5H7O2.Co/c1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-4(6)3-5(2)7;/h5-9,11-12H,3,10H2,1-2H3;1-6H;3H,1-2H3;/q-1;2*-2;+5/rC32H30CoF6N2O3/c1-20-13-16-42-33(43-21(2)17-22(3)44-33,24(5)30(20)23(4)25-9-7-6-8-10-25)40-14-11-26(31(34,35)36)18-28(40)29-19-27(32(37,38)39)12-15-41(29)33/h6-12,14-20H,4,13H2,1-3,5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1/E:(6,7)(8,9);(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHCHC3HOCHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s1s69;s70;s71;s71;s71;/rC:.2218,-1.089,.7551;-1.5148,.9853,.1873;-2.0612,2.2604,.1425;-1.2759,3.3327,.5599;.023,3.1095,.9951;.4942,1.8013,1.0219;-.2636,.7765,.6398;-3.0764,2.4188,-.2223;.6737,3.9235,1.3124;1.5089,1.5688,1.3431;-2.1885,-.2305,-.3099;-3.4682,-.247,-.8537;-1.4297,-1.3398,-.2616;-3.9497,-1.4451,-1.3666;-4.0717,.659,-.8835;-1.8893,-2.4874,-.7568;-3.1512,-2.5836,-1.3289;-1.2302,-3.3517,-.69;-3.4911,-3.5387,-1.7308;-1.8647,4.7256,.5161;-2.2511,5.0424,-.7224;-.9976,5.6513,.9187;-2.942,4.8106,1.301;-5.3353,-1.5348,-1.9672;-5.9335,-.347,-2.0368;-5.2878,-2.0382,-3.2028;-6.1169,-2.3386,-1.2413;.568,-.4818,3.9437;.7024,-.232,4.9958;-.7127,-.9047,3.52;1.6877,-.4159,3.1127;1.7117,-.6642,1.8592;-1.8253,-1.0106,4.526;-1.5355,-.6429,5.518;-2.6965,-.4454,4.1622;-2.1317,-2.0653,4.6082;3.0218,-.0334,3.6887;3.4559,.7872,3.0978;2.9533,.2668,4.7415;3.7063,-.8927,3.605;-1.0017,-1.2227,2.3371;3.4127,-2.4403,-.0523;3.7637,-3.2122,-.7571;2.7766,-3.2286,1.1152;3.4292,-4.0828,1.337;1.4043,-3.7319,.9072;1.2288,-4.8225,.8543;.4153,-3.0153,.8158;4.6668,-1.7532,.5044;5.2973,-2.4818,1.0371;5.276,-1.3072,-.2944;4.3837,-.9612,1.2127;2.7348,-2.5904,2.0078;3.7955,-1.9931,-3.057;4.4336,-1.7398,-3.9077;3.475,-3.0362,-2.979;3.42,-1.0864,-2.1425;3.8291,.35,-2.2386;4.2113,.9271,-3.4605;3.8234,1.1708,-1.099;4.5936,2.265,-3.5356;4.1916,.3305,-4.3752;4.2067,2.509,-1.1716;3.5,.7559,-.1427;4.5967,3.0633,-2.3906;4.8813,2.69,-4.5004;4.1945,3.1232,-.2677;4.8912,4.1138,-2.4513;2.5921,-1.4922,-.9379;1.3532,-.9677,-.8235;.7987,-.1104,-1.9427;1.2942,-.3101,-2.9034;-.2729,-.2811,-2.1107;.9225,.965,-1.732;/R:/0/N:49,33,37,54,71,65,61,63,59,60,5,17,44,6,16,46,28,3,12,42,30,31,57,70,58,4,14,2,11,69,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(7,8)(9,10)(11,12)(14,15)(18,19)(21,22)(26,27)(28,29)(31,32)(34,35,36,37,38,39)(40,41)(43,44)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=CoIII_ald_iso_ins2_alky_prod_cycle.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "CoIII_ald_iso_ins2_alky_prod_cycle.chk"</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">2078</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1817</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1817</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2833</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2078</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">170</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">170</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">6677.1390057624</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX=  0.270000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C32H30CoF6N2O3(1+)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0800196 0.0589259 0.0511687</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1932  1923  1923  1925  1932 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.85347283933</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.91471673335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061243894021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.90534264018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009374093169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.91624067701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010898036829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.91836964332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002128966315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.91850646019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136816873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.91852606084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019600648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.91853220972</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006148879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.91853272419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000514471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.91853286609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.91853288417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.91853288786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.91853288953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.91853289061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.91853289051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3553.91853289042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000087</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">-3553.91853289</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.541776451167e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.170108271542e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.928252175555e+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">NGot=  7527202816 LenX=  7518513986 LenY=  7514193824</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT47804.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-03-21T17:36:04.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="170">-277.84637 -33.12295 -28.68302 -28.68236 -28.67357 -24.82448 -24.82420 -24.82217 -24.82208 -24.82184 -24.82163 -19.26769 -19.21785 -19.20782 -14.46403 -14.45987 -10.51097 -10.51052 -10.36179 -10.33086 -10.32986 -10.32681 -10.32673 -10.31377 -10.31131 -10.30734 -10.30609 -10.28930 -10.28791 -10.28436 -10.28333 -10.25949 -10.25516 -10.25406 -10.24813 -10.24221 -10.24201 -10.24131 -10.24108 -10.23988 -10.23944 -10.23482 -10.23462 -10.23180 -10.22840 -10.22426 -10.22401 -10.21762 -3.82851 -2.48576 -2.48357 -2.47459 -1.37192 -1.37150 -1.28577 -1.28532 -1.28301 -1.28267 -1.12227 -1.07312 -1.05905 -1.03139 -1.00398 -0.88034 -0.87589 -0.87402 -0.84967 -0.84479 -0.80863 -0.79714 -0.79442 -0.76961 -0.76519 -0.75811 -0.75704 -0.75578 -0.74416 -0.73215 -0.71438 -0.71213 -0.69622 -0.68388 -0.67841 -0.67066 -0.64029 -0.63624 -0.63515 -0.63476 -0.63166 -0.63108 -0.62491 -0.61121 -0.60674 -0.59601 -0.58610 -0.56897 -0.56561 -0.55610 -0.54467 -0.53753 -0.53216 -0.52868 -0.52640 -0.51925 -0.51329 -0.51254 -0.50957 -0.50902 -0.50721 -0.50388 -0.49836 -0.49576 -0.49294 -0.48833 -0.48224 -0.47742 -0.47421 -0.47206 -0.46736 -0.46517 -0.46417 -0.46137 -0.45912 -0.45385 -0.45314 -0.44877 -0.44846 -0.44754 -0.44245 -0.43976 -0.43479 -0.43186 -0.42936 -0.42765 -0.42234 -0.41966 -0.41410 -0.41168 -0.40932 -0.40905 -0.40218 -0.39686 -0.39287 -0.39030 -0.38537 -0.38385 -0.38308 -0.37919 -0.37210 -0.36991 -0.36412 -0.35241 -0.35137 -0.35097 -0.34717 -0.34249 -0.33811 -0.33162 -0.32473 -0.31136 -0.30576 -0.30477 -0.30073 -0.28966 -0.28598 -0.26919 -0.26607 -0.25098 -0.24742 -0.23097</array>
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3.86328 3.86524 3.86747 3.87127 3.87213 3.87504 3.88022 3.88280 3.88796 3.89506 3.89731 3.90169 3.90523 3.91128 3.91390 3.91457 3.92022 3.92618 3.92833 3.93217 3.93568 3.93958 3.94350 3.94567 3.95157 3.95414 3.95865 3.96325 3.96730 3.96964 3.97411 3.97696 3.98183 3.98508 3.98638 3.99294 3.99363 3.99855 4.00147 4.00219 4.00572 4.00978 4.01217 4.01356 4.01590 4.02282 4.02590 4.02978 4.03573 4.03648 4.04320 4.04583 4.05094 4.05298 4.05703 4.06306 4.06649 4.06801 4.06969 4.07361 4.07952 4.08181 4.08580 4.08809 4.08979 4.09925 4.10054 4.10198 4.10808 4.11107 4.11447 4.11847 4.12395 4.12639 4.12970 4.13300 4.13352 4.13849 4.14040 4.14709 4.14882 4.15490 4.15600 4.16262 4.16908 4.17119 4.17429 4.17914 4.18234 4.18893 4.19294 4.19580 4.19938 4.20038 4.20219 4.20476 4.20774 4.21420 4.21803 4.21988 4.22663 4.22980 4.23540 4.23881 4.24234 4.24803 4.25302 4.25504 4.26026 4.26176 4.26510 4.27668 4.28043 4.28538 4.29236 4.29500 4.29825 4.30237 4.30464 4.31081 4.31445 4.31667 4.31985 4.32514 4.33217 4.33519 4.34049 4.34734 4.35449 4.35722 4.36162 4.36637 4.37157 4.37705 4.38071 4.38542 4.38853 4.39066 4.39394 4.39733 4.39907 4.40292 4.40841 4.40926 4.42030 4.42349 4.42715 4.43131 4.44076 4.44378 4.45147 4.45727 4.46409 4.47614 4.47947 4.48775 4.49582 4.49940 4.50117 4.50363 4.51301 4.52257 4.52676 4.52933 4.53428 4.53713 4.54814 4.55533 4.55867 4.56324 4.56779 4.57339 4.57627 4.58339 4.58644 4.59973 4.60395 4.60889 4.61146 4.61344 4.61768 4.62376 4.63055 4.63658 4.63851 4.64613 4.65301 4.65687 4.65926 4.66078 4.66796 4.67063 4.67665 4.68506 4.69276 4.69770 4.69989 4.70850 4.70921 4.72078 4.72253 4.72556 4.72696 4.73477 4.74152 4.74490 4.75396 4.75900 4.76291 4.76800 4.77145 4.77449 4.77849 4.78390 4.78870 4.79734 4.80515 4.81344 4.82054 4.82182 4.83078 4.83751 4.84730 4.85720 4.86212 4.86490 4.86912 4.87631 4.88340 4.88956 4.89512 4.90236 4.90851 4.92016 4.92575 4.93417 4.93815 4.94212 4.94444 4.95488 4.96060 4.96546 4.96943 4.97162 4.97892 4.97980 4.99243 4.99829 5.00092 5.00746 5.00957 5.01545 5.02039 5.02760 5.02956 5.03823 5.04310 5.04562 5.05454 5.05814 5.07091 5.07420 5.08149 5.08510 5.09137 5.09837 5.10979 5.11384 5.12391 5.12775 5.13674 5.14001 5.14681 5.14743 5.14889 5.15503 5.15846 5.16502 5.17118 5.17258 5.18191 5.18994 5.19213 5.19422 5.20350 5.21023 5.21162 5.21231 5.21959 5.22385 5.23069 5.23514 5.23957 5.24605 5.24871 5.25642 5.26206 5.26649 5.28035 5.28633 5.29228 5.29637 5.30279 5.30588 5.31473 5.31819 5.32511 5.32716 5.33859 5.34527 5.35029 5.35677 5.36260 5.36635 5.36980 5.37466 5.38105 5.39430 5.40970 5.41378 5.41783 5.42611 5.44417 5.44975 5.47234 5.47644 5.48120 5.49094 5.49679 5.50894 5.51435 5.52506 5.52695 5.53903 5.55961 5.56449 5.56571 5.58035 5.59067 5.59633 5.60398 5.60972 5.61441 5.62363 5.62729 5.63273 5.64113 5.65903 5.66284 5.66982 5.67981 5.68419 5.70849 5.71466 5.72396 5.73366 5.75536 5.76142 5.77282 5.80010 5.80567 5.82172 5.82820 5.84578 5.86263 5.90250 5.93994 5.96033 5.96806 6.00697 6.01502 6.05974 6.06937 6.08334 6.09349 6.11097 6.13205 6.16235 6.20074 6.34579 6.39061 6.39700 6.44247 6.54784 6.56531 6.60463 6.64065 6.66271 6.68300 6.73713 6.75216 6.80902 6.81298 6.81358 6.85132 6.85196 6.85402 6.85478 6.86265 6.86291 6.86933 6.87014 6.87055 6.87122 6.87698 6.88054 6.88096 6.88691 6.89011 6.89041 6.89104 6.92314 6.96313 6.99322 6.99702 6.99710 6.99818 7.01445 7.02722 7.03101 7.03347 7.07499 7.07598 7.10636 7.10833 7.15567 7.15680 7.18181 7.27623 7.31062 7.34132 7.38000 7.38102 7.39203 7.39502 7.42478 7.43024 7.44892 7.45493 7.53671 7.53789 7.60950 7.61077 7.64529 7.64685 8.35118 8.35232 8.38224 8.38404 8.39359 8.39860 8.53067 8.53159 8.55557 8.56325 8.65053 8.65626 8.74662 8.74769 8.83014 8.83162 8.85558 8.86006 8.96105 8.96255 9.01467 9.01651 9.04441 9.04498 9.06149 9.06719 9.16110 9.16453 9.22445 9.22628 9.98794 9.99038 9.99927 10.00495 10.01291 10.02395 10.07105 10.09012 10.13388 10.59322 10.62421 10.64261 10.67824 10.93770 10.94443 10.96869 22.70182 22.78876 22.87374 22.88025 22.89689 22.94928 22.98128 23.01221 23.10218 23.11862 23.13355 23.15556 23.16924 23.17190 23.19175 23.20877 23.24481 23.25722 23.28948 23.33078 23.37914 23.43503 23.45469 23.47871 23.56839 23.59726 23.60527 23.63715 23.70166 23.71612 23.72674 24.06381 33.03419 33.10726 44.29784 44.44619 44.56648 57.10469 57.11731 57.21681 57.22790 57.35290 57.38081</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H C H H C C C C C H C H C H H H C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="74">0.207399 0.049007 -0.025461 -0.227045 -0.072976 -0.104141 0.056374 0.266878 0.257617 0.288215 -0.012282 -0.007770 -0.074336 -0.192253 0.286327 0.069865 -0.156535 0.273115 0.237502 0.736789 -0.217741 -0.221400 -0.217918 0.731628 -0.222675 -0.218139 -0.217822 -0.237446 0.211840 0.330280 0.117596 -0.412386 -0.434110 0.166454 0.163214 0.167200 -0.426492 0.174767 0.189849 0.181637 -0.470279 0.002762 0.224244 -0.384411 0.199423 0.272726 0.226732 -0.353975 -0.619661 0.203583 0.222931 0.177100 0.249263 -0.333376 0.192400 0.189155 -0.138466 0.110219 -0.260200 -0.395613 -0.258151 0.263890 -0.252415 0.223932 -0.228570 0.245916 0.244496 0.248821 -0.019462 -0.244382 -0.642966 0.231380 0.220561 0.187763</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7846 -5.3206 4.9853</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.3333</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-236.5069 -210.6727 -230.5205</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.5386 8.5562 -0.2961</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.6069 15.2273 -4.6204 -5.5386 8.5562 -0.2961</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-127.6710 -176.0415 100.4499 41.6547 -9.4204 45.0508 9.0441 -4.6885 14.5012 -14.1078</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14953.8437 -7819.1060 -5987.8952 -260.6240 213.8657 56.9619 -0.5394 48.9403 -25.2732 -3505.6208 -3281.8493 -2431.4411 -88.5329 149.4896 35.3105</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1647">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 dictRef="cc:occupiedorbs">
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                        y3="1.170776"
                        z3="-1.098959">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a61"
                        x3="4.593639"
                        y3="2.265015"
                        z3="-3.535596">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a62"
                        x3="4.191637"
                        y3="0.330545"
                        z3="-4.375237">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a63"
                        x3="4.206726"
                        y3="2.509037"
                        z3="-1.171631">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a64"
                        x3="3.50001"
                        y3="0.755854"
                        z3="-0.142736">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a65"
                        x3="4.596708"
                        y3="3.063329"
                        z3="-2.39059">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a66"
                        x3="4.881305"
                        y3="2.690022"
                        z3="-4.500387">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a67"
                        x3="4.194485"
                        y3="3.12321"
                        z3="-0.26767">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a68"
                        x3="4.891197"
                        y3="4.113764"
                        z3="-2.45128">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a69"
                        x3="2.592139"
                        y3="-1.492176"
                        z3="-0.937935">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a70"
                        x3="1.353238"
                        y3="-0.967746"
                        z3="-0.82351">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a71"
                        x3="0.798718"
                        y3="-0.110444"
                        z3="-1.942658">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a72"
                        x3="1.294161"
                        y3="-0.310084"
                        z3="-2.903392">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a73"
                        x3="-0.272925"
                        y3="-0.281111"
                        z3="-2.110706">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a74"
                        x3="0.922531"
                        y3="0.965013"
                        z3="-1.731997">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a1 a70" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a42 a49" order="S"/>
                  <bond atomRefs2="a42 a69" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a53" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a49 a52" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a54 a57" order="S"/>
                  <bond atomRefs2="a57 a69" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a65" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a69 a70" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a71 a74" order="S"/>
                  <bond atomRefs2="a71 a73" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
               </bondArray>
               <formula concise="C32H30CoF6N2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">633.2776192000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C15H17O.C12H6F6N2.C5H7O2.Co/c1-4-15(12(2)10-11-16)13(3)14-8-6-5-7-9-14;13-11(14,15)7-1-3-19-9(5-7)10-6-8(2-4-20-10)12(16,17)18;1-4(6)3-5(2)7;/h5-9,11-12H,3,10H2,1-2H3;1-6H;3H,1-2H3;/q-1;2*-2;+5/rC32H30CoF6N2O3/c1-20-13-16-42-33(43-21(2)17-22(3)44-33,24(5)30(20)23(4)25-9-7-6-8-10-25)40-14-11-26(31(34,35)36)18-28(40)29-19-27(32(37,38)39)12-15-41(29)33/h6-12,14-20H,4,13H2,1-3,5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:71,49,54,70,65,61,63,59,60,44,46,42,57,58,69,48;5,17,6,16,3,12,4,14,2,11,20,24,21,22,23,25,26,27,7,13;33,37,28,30,31,41,32;1/E:(6,7)(8,9);(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16,17,18)(19,20);(1,2)(4,5)(6,7);/CRV:3.3,4.2,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16-1;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19-1,20-1;3.3,4.3,5.3,6-1,7-1;/rA:74nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFCFFFC3HC3C3OCHHHCHHHOCHCHC3HOCHHHHC3HHC3C3C3C3C3HC3HC3HHHC3C3CHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;s14;s24;s24;s24;;s28;s28;s28;s1s31;s30;s33;s33;s33;s31;s37;s37;s37;s1s30;;s42;s42;s44;s44;s46;s1s46;s42;s49;s49;s49;s44;;s54;s54;s54;s57;s58;s58;s59;s59;s60;s60;s61s63;s61;s63;s65;s42s57;s1s69;s70;s71;s71;s71;/rC:.2218,-1.089,.7551;-1.5148,.9853,.1873;-2.0612,2.2604,.1425;-1.2759,3.3327,.5599;.023,3.1095,.9951;.4942,1.8013,1.0219;-.2636,.7765,.6398;-3.0764,2.4188,-.2223;.6737,3.9235,1.3124;1.5089,1.5688,1.3431;-2.1885,-.2305,-.3099;-3.4682,-.247,-.8537;-1.4297,-1.3398,-.2616;-3.9497,-1.4451,-1.3666;-4.0717,.659,-.8835;-1.8893,-2.4874,-.7568;-3.1512,-2.5836,-1.3289;-1.2302,-3.3517,-.69;-3.4911,-3.5387,-1.7308;-1.8647,4.7256,.5161;-2.2511,5.0424,-.7224;-.9976,5.6513,.9187;-2.942,4.8106,1.301;-5.3353,-1.5348,-1.9672;-5.9335,-.347,-2.0368;-5.2878,-2.0382,-3.2028;-6.1169,-2.3386,-1.2413;.568,-.4818,3.9437;.7024,-.232,4.9958;-.7127,-.9047,3.52;1.6877,-.4159,3.1127;1.7117,-.6642,1.8592;-1.8253,-1.0106,4.526;-1.5355,-.6429,5.518;-2.6965,-.4454,4.1622;-2.1317,-2.0653,4.6082;3.0218,-.0334,3.6887;3.4559,.7872,3.0978;2.9533,.2668,4.7415;3.7063,-.8927,3.605;-1.0017,-1.2227,2.3371;3.4127,-2.4403,-.0523;3.7637,-3.2122,-.7571;2.7766,-3.2286,1.1152;3.4292,-4.0828,1.337;1.4043,-3.7319,.9072;1.2288,-4.8225,.8543;.4153,-3.0153,.8158;4.6668,-1.7532,.5044;5.2973,-2.4818,1.0371;5.276,-1.3072,-.2944;4.3837,-.9612,1.2127;2.7348,-2.5904,2.0078;3.7955,-1.9931,-3.057;4.4336,-1.7398,-3.9077;3.475,-3.0362,-2.979;3.42,-1.0864,-2.1425;3.8291,.35,-2.2386;4.2113,.9271,-3.4605;3.8234,1.1708,-1.099;4.5936,2.265,-3.5356;4.1916,.3305,-4.3752;4.2067,2.509,-1.1716;3.5,.7559,-.1427;4.5967,3.0633,-2.3906;4.8813,2.69,-4.5004;4.1945,3.1232,-.2677;4.8912,4.1138,-2.4513;2.5921,-1.4922,-.9379;1.3532,-.9677,-.8235;.7987,-.1104,-1.9427;1.2942,-.3101,-2.9034;-.2729,-.2811,-2.1107;.9225,.965,-1.732;/R:/0/N:49,33,37,54,71,65,61,63,59,60,5,17,44,6,16,46,28,3,12,42,30,31,57,70,58,4,14,2,11,69,20,24,1,21,22,23,25,26,27,7,13,48,41,32/E:(2,3)(7,8)(9,10)(11,12)(14,15)(18,19)(21,22)(26,27)(28,29)(31,32)(34,35,36,37,38,39)(40,41)(43,44)/CRV:4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,33.6</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=CoIII_ald_iso_ins2_alky_prod_cycle.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=57428MB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=7,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=6,53=2/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">coments</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 19 19 19 12 1 12 12 16 12 1 1 1 12 1 1 1 16 12 1 12 1 12 1 16 12 1 1 1 1 12 1 1 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="74">7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 1 1 0 1 0 0 0 0 1 1 1 0 1 1 1 0 0 1 0 1 0 1 0 0 1 1 1 1 0 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="74">25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/CompChem/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "CoIII_ald_iso_ins2_alky_prod_cycle.chk"</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2TZVPP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</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>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">2078</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1817</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1817</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2833</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">2078</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">170</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">170</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">6677.1390057624</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">74</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">74</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>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX=  0.250000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.750000  0.750000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=141</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3(BJ)</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.1088074163</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Acetonitrile</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">35.688000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.806874</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C32H30CoF6N2O3(1+)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0800196 0.0589259 0.0511687</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integrals computed using PRISM.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">One-electron integral symmetry used in STVInt</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <scalar dataType="xsd:string" dictRef="g:basis">Precomputing XC quadrature grid using</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32</scalar>
                        <scalar dataType="xsd:string" dictRef="g:basis">NSgBfM=  1932  1923  1923  1925  1932 MxSgAt=    74 MxSgA2=    74.</scalar>
                     </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="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.71107401221</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.74408093396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033006921754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.73795418187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006126752093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.74699116652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009036984648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.74822805183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001236885310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.74835283275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124780920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.74836043579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007603040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.74836125941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000823623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.74836152106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000261653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.74836154783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.74836155211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.74836155265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.74836155315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.74836155340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.74836155333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-3552.74836155325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000080</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">-3552.74836155</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.540538288505e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.169870127689e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.928387878436e+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">NGot=  7527202816 LenX=  7518513986 LenY=  7514193824</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 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"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT42525.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-03-21T18:21:33.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="170">-277.87937 -33.01018 -28.61998 -28.61934 -28.61243 -24.82044 -24.82024 -24.81799 -24.81788 -24.81780 -24.81751 -19.26429 -19.21408 -19.20584 -14.46223 -14.45844 -10.49069 -10.49042 -10.34306 -10.31667 -10.31607 -10.30965 -10.30956 -10.29805 -10.29631 -10.29380 -10.29307 -10.27609 -10.27521 -10.27074 -10.27006 -10.24482 -10.24221 -10.24097 -10.23229 -10.22882 -10.22842 -10.22803 -10.22772 -10.22651 -10.22614 -10.22317 -10.21837 -10.21654 -10.21534 -10.20701 -10.20696 -10.20686 -3.81490 -2.48388 -2.48195 -2.46899 -1.37103 -1.37070 -1.27980 -1.27943 -1.27692 -1.27669 -1.12856 -1.07916 -1.06405 -1.04725 -1.01926 -0.89292 -0.89048 -0.88635 -0.86389 -0.85821 -0.82051 -0.80741 -0.80697 -0.78101 -0.77213 -0.76765 -0.76652 -0.76353 -0.75403 -0.74270 -0.72448 -0.72110 -0.70091 -0.69294 -0.68309 -0.67863 -0.64714 -0.63651 -0.63505 -0.63323 -0.63295 -0.63235 -0.63047 -0.61917 -0.61339 -0.60274 -0.59040 -0.57482 -0.57053 -0.55995 -0.54813 -0.54082 -0.53619 -0.53198 -0.52885 -0.52278 -0.51553 -0.51493 -0.50821 -0.50769 -0.50604 -0.50282 -0.50103 -0.49770 -0.49591 -0.49115 -0.48369 -0.47983 -0.47292 -0.47053 -0.46773 -0.46625 -0.46327 -0.46008 -0.45958 -0.45580 -0.45447 -0.44944 -0.44601 -0.44578 -0.44389 -0.44003 -0.43425 -0.43103 -0.43057 -0.42830 -0.42350 -0.42049 -0.41481 -0.41285 -0.41049 -0.40901 -0.40196 -0.39652 -0.39257 -0.39001 -0.38709 -0.38433 -0.38293 -0.37856 -0.37180 -0.36903 -0.36315 -0.35280 -0.35121 -0.35038 -0.34621 -0.34247 -0.33733 -0.33106 -0.32368 -0.31186 -0.30881 -0.30540 -0.30302 -0.29099 -0.28597 -0.26943 -0.26524 -0.24998 -0.24535 -0.22858</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1647">-0.10091 -0.06885 -0.06407 -0.06167 -0.05602 -0.04716 -0.04320 -0.03251 -0.01275 -0.00834 0.01910 0.03450 0.04687 0.04913 0.06293 0.06466 0.06974 0.07385 0.07519 0.07897 0.08071 0.08490 0.09201 0.09283 0.09413 0.09694 0.10219 0.10528 0.10844 0.11168 0.11658 0.12162 0.12194 0.12620 0.12682 0.12864 0.13005 0.13369 0.13570 0.13780 0.14112 0.14253 0.14683 0.14821 0.15034 0.15388 0.15570 0.15782 0.15978 0.16395 0.16477 0.16674 0.16845 0.17119 0.17266 0.17510 0.17931 0.18103 0.18575 0.18848 0.19147 0.20275 0.20463 0.20569 0.20688 0.21084 0.21307 0.21535 0.21966 0.22039 0.22305 0.22627 0.22654 0.22970 0.23099 0.23396 0.23451 0.23596 0.24092 0.24227 0.24423 0.24533 0.24657 0.24696 0.24861 0.25174 0.25304 0.25524 0.25999 0.26074 0.26439 0.26909 0.27118 0.27550 0.27604 0.28224 0.28335 0.28511 0.28662 0.29185 0.29347 0.29761 0.29866 0.30326 0.30424 0.30784 0.30937 0.31177 0.31524 0.31785 0.32084 0.32231 0.32596 0.32818 0.33131 0.33306 0.33375 0.33686 0.34101 0.34144 0.34708 0.35131 0.35402 0.35521 0.35882 0.36132 0.36408 0.36835 0.37156 0.37226 0.37486 0.38020 0.38105 0.38302 0.38492 0.38821 0.38948 0.39674 0.39856 0.40215 0.40323 0.40613 0.40736 0.41015 0.41166 0.41638 0.41807 0.42038 0.42206 0.42447 0.42816 0.42976 0.43046 0.43375 0.43593 0.43815 0.43898 0.44482 0.44586 0.44634 0.45119 0.45274 0.45337 0.45702 0.45931 0.46011 0.46307 0.46691 0.46763 0.47129 0.47211 0.47559 0.47840 0.48214 0.48444 0.48472 0.48753 0.48981 0.49071 0.49264 0.49424 0.49794 0.50035 0.50172 0.50285 0.50930 0.51128 0.51258 0.51362 0.51488 0.52105 0.52589 0.52686 0.52728 0.52945 0.53085 0.53407 0.53579 0.54035 0.54366 0.54733 0.54766 0.55218 0.55526 0.55587 0.55846 0.56197 0.56765 0.57015 0.57493 0.57939 0.58416 0.58802 0.59001 0.59159 0.59511 0.59931 0.60192 0.60669 0.61141 0.61452 0.61581 0.61787 0.61925 0.62317 0.62403 0.63007 0.63210 0.63430 0.63558 0.63597 0.64056 0.64630 0.64844 0.65139 0.65924 0.65974 0.66364 0.66684 0.66888 0.67257 0.67504 0.67678 0.68009 0.68373 0.68745 0.69114 0.69264 0.69341 0.69685 0.69969 0.70174 0.70414 0.70966 0.71181 0.71395 0.71566 0.71793 0.71962 0.72016 0.72494 0.72804 0.73223 0.73350 0.73819 0.73938 0.74334 0.74927 0.75522 0.75636 0.75956 0.76096 0.76547 0.76740 0.76889 0.77637 0.78093 0.78395 0.78459 0.78899 0.79190 0.79724 0.80102 0.80207 0.80447 0.80530 0.81035 0.81083 0.81340 0.81877 0.82032 0.82361 0.83029 0.83090 0.83498 0.84142 0.84523 0.84827 0.85209 0.85716 0.85764 0.85950 0.86256 0.86626 0.86757 0.87179 0.87540 0.87812 0.88290 0.88760 0.89131 0.89754 0.89828 0.90196 0.90407 0.90818 0.91093 0.91169 0.91613 0.91964 0.92349 0.92649 0.93020 0.93321 0.93478 0.93737 0.94021 0.94325 0.94674 0.94931 0.95508 0.95940 0.96091 0.96393 0.96701 0.97255 0.97557 0.98073 0.98152 0.98306 0.98539 0.98768 0.98870 0.99313 0.99613 0.99644 0.99931 1.00334 1.00470 1.00628 1.00910 1.01066 1.01309 1.01800 1.02305 1.02511 1.02667 1.03091 1.03378 1.03501 1.03889 1.03965 1.04479 1.05055 1.05224 1.05516 1.05911 1.05978 1.06627 1.06933 1.07371 1.08078 1.08089 1.08369 1.08811 1.09159 1.09779 1.10009 1.10134 1.10626 1.10796 1.11175 1.11517 1.11800 1.12497 1.12763 1.13147 1.13519 1.13686 1.14142 1.14563 1.14639 1.14809 1.15239 1.15575 1.15792 1.16299 1.16681 1.16998 1.17176 1.17815 1.17920 1.18331 1.18568 1.19349 1.19458 1.20005 1.20156 1.20855 1.20947 1.21550 1.21828 1.22057 1.22330 1.22650 1.22890 1.23858 1.23867 1.24165 1.24508 1.24766 1.25408 1.25713 1.25965 1.26233 1.26272 1.26694 1.27001 1.27162 1.28025 1.28228 1.28582 1.28720 1.29122 1.29568 1.29757 1.30100 1.30273 1.30756 1.30971 1.31268 1.31675 1.31951 1.32423 1.32698 1.33530 1.33604 1.33804 1.34091 1.34316 1.34379 1.35129 1.35245 1.35553 1.36001 1.36080 1.36514 1.36733 1.37039 1.37260 1.38081 1.38319 1.38509 1.38724 1.38995 1.39403 1.39752 1.40458 1.40762 1.41098 1.41298 1.41504 1.41655 1.41745 1.42380 1.43019 1.43218 1.43656 1.43896 1.44156 1.44767 1.44991 1.45346 1.45700 1.46101 1.46330 1.46589 1.46756 1.46837 1.47112 1.47650 1.48265 1.48447 1.48884 1.49026 1.49330 1.49581 1.49947 1.50057 1.50344 1.50953 1.51079 1.51396 1.51883 1.52215 1.52545 1.52970 1.53496 1.53533 1.53702 1.54070 1.54721 1.54876 1.55256 1.55608 1.55951 1.56470 1.57031 1.57582 1.57609 1.57869 1.58414 1.58845 1.59047 1.59388 1.59983 1.60454 1.60691 1.60823 1.61174 1.61981 1.62066 1.62573 1.63326 1.63559 1.63780 1.64209 1.64653 1.64979 1.65464 1.65624 1.65947 1.66612 1.67228 1.67609 1.67955 1.68424 1.68736 1.68973 1.69631 1.69847 1.70055 1.70404 1.70715 1.70837 1.71556 1.71815 1.72631 1.73062 1.73401 1.73730 1.74100 1.74397 1.75072 1.75364 1.75950 1.76432 1.76661 1.77038 1.77568 1.77751 1.78447 1.79233 1.80003 1.80144 1.80371 1.80559 1.81135 1.81705 1.82218 1.82888 1.83013 1.83589 1.84525 1.84966 1.85310 1.86183 1.86391 1.86686 1.87092 1.87370 1.87587 1.87971 1.88360 1.89099 1.89404 1.89669 1.90535 1.90803 1.91287 1.91810 1.92817 1.92944 1.93447 1.93605 1.94414 1.94614 1.95149 1.95836 1.95993 1.96134 1.96774 1.97549 1.98069 1.98673 1.98852 1.99705 2.00363 2.01230 2.01620 2.02041 2.02625 2.02886 2.03901 2.04111 2.05127 2.05332 2.05929 2.06026 2.06582 2.07302 2.07900 2.08502 2.08751 2.09490 2.09865 2.10502 2.10754 2.11121 2.11493 2.11768 2.11802 2.11950 2.12437 2.13221 2.13545 2.14250 2.14876 2.15065 2.15242 2.16157 2.16685 2.17539 2.18036 2.18933 2.19289 2.20087 2.21316 2.21707 2.22054 2.22444 2.22533 2.23023 2.23323 2.23721 2.24795 2.25450 2.25795 2.27111 2.27236 2.27998 2.28513 2.29129 2.29645 2.30079 2.30234 2.30780 2.31539 2.32106 2.33074 2.33403 2.34000 2.34257 2.35245 2.35501 2.35767 2.35963 2.36570 2.37470 2.37785 2.38186 2.38383 2.38573 2.38875 2.39299 2.40258 2.40332 2.41175 2.41604 2.42450 2.43166 2.43680 2.44544 2.44587 2.44992 2.45752 2.46984 2.47306 2.47964 2.48429 2.49035 2.49523 2.49588 2.50462 2.50524 2.51084 2.51984 2.52395 2.52948 2.53217 2.53894 2.54209 2.54980 2.55237 2.55785 2.56487 2.56903 2.57075 2.57933 2.58277 2.59051 2.59453 2.60077 2.60551 2.61239 2.61884 2.62797 2.63090 2.63621 2.64293 2.64570 2.64774 2.65278 2.65970 2.66707 2.67178 2.67309 2.68014 2.68803 2.69060 2.69391 2.69668 2.69939 2.70754 2.70857 2.71398 2.72143 2.72400 2.72788 2.73027 2.73276 2.73892 2.74187 2.74626 2.75420 2.75533 2.75732 2.76023 2.77152 2.77473 2.77837 2.78396 2.78747 2.78974 2.79161 2.79657 2.80161 2.80760 2.81090 2.81267 2.81413 2.81822 2.82140 2.82839 2.83415 2.83518 2.83574 2.84134 2.84202 2.84383 2.84897 2.85003 2.85268 2.85775 2.85925 2.86579 2.86843 2.86988 2.87140 2.87319 2.87744 2.88283 2.88495 2.88739 2.88960 2.89570 2.89728 2.90000 2.90672 2.90726 2.91141 2.91215 2.92011 2.92642 2.92675 2.92956 2.93304 2.93728 2.93934 2.94368 2.94595 2.94842 2.95300 2.95458 2.95580 2.95869 2.96312 2.96712 2.97007 2.97101 2.97357 2.97952 2.98131 2.98536 2.99088 2.99418 3.00016 3.00039 3.00190 3.00654 3.00904 3.01285 3.01377 3.01670 3.02312 3.02701 3.02866 3.03044 3.03319 3.03596 3.03951 3.04272 3.04448 3.04857 3.05293 3.05340 3.05641 3.05880 3.06090 3.06732 3.06860 3.07077 3.07820 3.07951 3.08214 3.08279 3.08687 3.08933 3.09104 3.09528 3.10266 3.10436 3.10483 3.10667 3.11021 3.11732 3.11966 3.12568 3.12773 3.13067 3.13317 3.13536 3.13793 3.14171 3.14384 3.14728 3.15212 3.15412 3.15733 3.15905 3.16351 3.16558 3.16766 3.17123 3.17383 3.17853 3.18006 3.18489 3.18906 3.19084 3.19630 3.19973 3.20121 3.20236 3.20534 3.20865 3.20959 3.21543 3.21744 3.21796 3.21915 3.22239 3.22478 3.22851 3.23550 3.23928 3.24232 3.24349 3.24839 3.25142 3.25329 3.25679 3.25820 3.26456 3.26663 3.26958 3.27074 3.27484 3.27654 3.28158 3.28309 3.28515 3.28751 3.28858 3.29247 3.29672 3.30005 3.30154 3.30933 3.31118 3.31321 3.31633 3.31921 3.32181 3.32612 3.32728 3.33099 3.33300 3.33593 3.34017 3.34616 3.34799 3.34985 3.35779 3.35834 3.36153 3.36482 3.36854 3.36901 3.37405 3.37710 3.37956 3.38357 3.39073 3.39593 3.39885 3.40290 3.40431 3.40870 3.41261 3.41509 3.41792 3.42375 3.42554 3.43148 3.43411 3.43537 3.43964 3.44280 3.45035 3.45280 3.45739 3.45951 3.46089 3.46641 3.46919 3.47257 3.47464 3.47564 3.47841 3.48198 3.48734 3.48860 3.49490 3.49749 3.50149 3.50323 3.50665 3.50730 3.51115 3.51462 3.51541 3.51841 3.52201 3.52462 3.52646 3.53014 3.53558 3.53928 3.54083 3.54453 3.54996 3.55206 3.55462 3.55687 3.55879 3.56290 3.56415 3.57431 3.57501 3.57777 3.58013 3.58076 3.58159 3.58911 3.59471 3.59832 3.60265 3.60448 3.60968 3.61317 3.61944 3.62460 3.62754 3.63281 3.63550 3.63828 3.64123 3.64777 3.65104 3.65337 3.65865 3.66229 3.66800 3.66942 3.67014 3.67728 3.68102 3.68667 3.68910 3.69224 3.69703 3.69877 3.70018 3.70673 3.70891 3.71502 3.71670 3.71961 3.72453 3.72956 3.73162 3.73553 3.73917 3.73976 3.74430 3.74910 3.76094 3.76450 3.76847 3.77162 3.77707 3.77942 3.78101 3.78655 3.78858 3.78943 3.79735 3.79982 3.80453 3.81168 3.81227 3.81491 3.81930 3.82179 3.82925 3.83085 3.83461 3.84064 3.84595 3.84903 3.85402 3.85772 3.86247 3.86316 3.86530 3.86694 3.86965 3.87378 3.87567 3.87998 3.88357 3.88795 3.89259 3.89311 3.89549 3.89716 3.90234 3.90732 3.90880 3.90996 3.91405 3.92238 3.92698 3.92796 3.93049 3.93283 3.93511 3.93831 3.94299 3.94441 3.94757 3.95059 3.95323 3.96127 3.96318 3.96491 3.97007 3.97209 3.97387 3.97860 3.98431 3.98861 3.99135 3.99468 3.99861 3.99983 4.00572 4.00808 4.01201 4.01352 4.01532 4.01713 4.01803 4.02893 4.03049 4.03859 4.04086 4.04463 4.04686 4.05054 4.05576 4.05813 4.06196 4.06283 4.06545 4.07405 4.07659 4.07858 4.08444 4.08707 4.08952 4.09640 4.09995 4.10346 4.10412 4.11151 4.11298 4.11377 4.11913 4.12223 4.12504 4.12895 4.13106 4.13982 4.14121 4.14544 4.14920 4.15158 4.15639 4.16257 4.16687 4.16857 4.17145 4.17165 4.17866 4.18349 4.19009 4.19517 4.19651 4.19717 4.19770 4.20561 4.21004 4.21381 4.21929 4.22506 4.23111 4.23411 4.23540 4.23630 4.24268 4.24506 4.25159 4.25370 4.25645 4.25820 4.26535 4.26699 4.27144 4.27546 4.28112 4.28622 4.29025 4.29336 4.29650 4.29893 4.30740 4.30823 4.31462 4.31991 4.32448 4.32583 4.32617 4.33320 4.34098 4.34725 4.35504 4.36170 4.36537 4.36732 4.37227 4.37466 4.38020 4.38159 4.38524 4.38963 4.39683 4.39926 4.40615 4.41257 4.42115 4.42614 4.42883 4.43425 4.43631 4.44325 4.44936 4.45283 4.45569 4.45785 4.45943 4.46341 4.47043 4.47276 4.47742 4.48226 4.48941 4.49320 4.49785 4.50692 4.50922 4.51666 4.52315 4.53174 4.53728 4.54281 4.55049 4.55886 4.56687 4.57160 4.57999 4.58318 4.58961 4.59593 4.60383 4.61174 4.61309 4.61634 4.62465 4.63355 4.63940 4.64156 4.64696 4.65348 4.65991 4.66187 4.66845 4.67582 4.68741 4.68960 4.69280 4.70446 4.71158 4.71905 4.72237 4.72648 4.72852 4.73163 4.73777 4.74299 4.74679 4.74932 4.75373 4.76294 4.76874 4.77616 4.77849 4.77937 4.78801 4.79283 4.80052 4.80463 4.80717 4.81715 4.81953 4.82618 4.83285 4.84293 4.84931 4.85492 4.85883 4.86129 4.86987 4.87618 4.87869 4.88481 4.88794 4.89126 4.90305 4.90473 4.90843 4.91679 4.92429 4.93366 4.93695 4.94150 4.94631 4.95061 4.95996 4.96905 4.97468 4.98358 4.99721 5.00019 5.00340 5.00985 5.02288 5.02754 5.03017 5.03893 5.04855 5.05302 5.05494 5.06361 5.06759 5.07462 5.07577 5.08247 5.08758 5.09267 5.09628 5.10315 5.10441 5.11322 5.12045 5.12485 5.13261 5.13735 5.14275 5.15761 5.16427 5.17480 5.17642 5.19217 5.20251 5.20504 5.20738 5.21699 5.22342 5.22491 5.23103 5.23534 5.24004 5.25163 5.25299 5.25386 5.26222 5.26272 5.26706 5.27220 5.28810 5.29110 5.29557 5.29789 5.31035 5.31308 5.31991 5.32518 5.32935 5.33233 5.33499 5.34270 5.34477 5.34857 5.35084 5.35595 5.35988 5.36429 5.37586 5.37619 5.38034 5.38310 5.38845 5.39899 5.41106 5.41274 5.42182 5.43133 5.43335 5.44150 5.44663 5.44978 5.46035 5.46178 5.47739 5.48876 5.49679 5.50340 5.50793 5.51190 5.52542 5.53261 5.54151 5.54535 5.55056 5.55573 5.56413 5.56592 5.57620 5.58606 5.59748 5.60008 5.60438 5.61336 5.62033 5.63044 5.63864 5.64742 5.65503 5.66611 5.67064 5.67831 5.67936 5.68572 5.68969 5.69913 5.70488 5.71046 5.73606 5.74722 5.75292 5.76034 5.76808 5.77496 5.78921 5.79804 5.80667 5.81127 5.83500 5.84229 5.84853 5.85841 5.88098 5.88398 5.91422 5.93492 5.94239 6.00949 6.02846 6.06071 6.07265 6.07898 6.10172 6.10944 6.13381 6.15620 6.18328 6.19049 6.22044 6.23918 6.27360 6.39945 6.43766 6.48448 6.49775 6.56854 6.58593 6.65190 6.65535 6.70300 6.71041 6.74276 6.76171 6.79422 6.79475 6.80756 6.83448 6.83507 6.83733 6.83803 6.84611 6.84637 6.85237 6.85268 6.85329 6.85532 6.86433 6.86522 6.87084 6.87453 6.87549 6.87866 6.88394 6.90826 6.93406 6.97545 6.97731 6.98056 6.98176 6.98241 7.00260 7.01276 7.01839 7.05814 7.05908 7.09133 7.09436 7.14194 7.14311 7.17528 7.26911 7.29048 7.32961 7.36587 7.36689 7.38071 7.38365 7.39247 7.42768 7.44020 7.44763 7.51750 7.51870 7.60061 7.60187 7.63749 7.63917 8.28806 8.28919 8.31915 8.32084 8.33107 8.33599 8.46803 8.46891 8.49314 8.50095 8.58718 8.59283 8.69763 8.69857 8.77704 8.77841 8.80296 8.80758 8.90618 8.90784 8.96064 8.96250 8.99632 8.99683 9.01360 9.01925 9.10504 9.10847 9.16813 9.17000 9.99702 9.99979 10.01196 10.01258 10.01890 10.03147 10.07393 10.09292 10.12660 10.58177 10.62153 10.66257 10.69838 10.93725 10.94439 10.97148 22.80272 22.89130 22.97584 22.98216 22.99887 23.04961 23.08169 23.11412 23.20259 23.22112 23.23373 23.25625 23.27010 23.27264 23.29264 23.30979 23.34611 23.36296 23.39001 23.43332 23.48607 23.53695 23.55630 23.58109 23.67130 23.69948 23.70804 23.73890 23.80376 23.81771 23.83098 24.16326 33.13990 33.21289 44.41753 44.56432 44.68571 57.23748 57.24998 57.34935 57.36042 57.48542 57.51339</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="74">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="74">Co C C C C C N H H H C C N C H C C H H C F F F C F F F C H C C O C H H H C H H H O C H C H C H O C H H H H C H H C C C C C H C H C H H H C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="74">0.412211 0.163011 -0.206653 0.030162 -0.100710 0.025513 0.140783 0.145544 0.161694 0.141155 0.205516 -0.194774 0.055131 0.045269 0.138113 0.038593 -0.137066 0.150392 0.166106 0.477281 -0.161897 -0.158546 -0.161795 0.477930 -0.159774 -0.162488 -0.161900 -0.324300 0.129597 0.278444 0.275638 -0.491763 -0.292962 0.104070 0.111241 0.114770 -0.278039 0.109904 0.113393 0.114294 -0.401471 0.172057 0.083701 -0.128509 0.126025 0.204617 0.128781 -0.297649 -0.337618 0.103568 0.100818 0.086531 0.106687 -0.245512 0.110386 0.118838 0.058423 0.028154 -0.204975 -0.169679 -0.155084 0.132032 -0.171305 0.115938 -0.153754 0.151856 0.149776 0.153703 -0.044543 -0.145250 -0.310293 0.101506 0.099282 0.099877</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9669 -5.4344 5.1185</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.5277</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-236.3752 -209.6499 -229.2744</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6632 9.0502 0.1021</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.2754 15.4499 -4.1745 -5.6632 9.0502 0.1021</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-127.0458 -179.7191 101.4052 45.2887 -10.1385 44.8481 14.5692 -5.4990 12.7255 -13.1553</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14987.7904 -7808.1151 -5937.5301 -271.6902 213.8912 65.0602 0.5419 31.0781 -25.2938 -3491.1261 -3270.2063 -2430.2413 -85.8304 148.4097 35.1902</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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