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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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        convention="convention:compchem"
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               </parameter>
               <parameter dictRef="cc:hostname">
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               </parameter>
               <parameter dictRef="cc:jobname">
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               </parameter>
               <parameter dictRef="cc:title">
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               </parameter>
               <parameter dictRef="cc:version">
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               </parameter>
               <parameter dictRef="cc:run.date">
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               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
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               </parameter>
               <parameter dictRef="cc:alphae">
                  <scalar dataType="xsd:integer">121</scalar>
               </parameter>
               <parameter dictRef="cc:basiscount">
                  <scalar dataType="xsd:integer">864</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">162</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H23N2O9)]</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H23N2O9)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
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                  <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">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,Solvent=n-Octanol)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
               </parameter>
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                        inline="InChI=1/C22H23N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,28,30,32-33H,23H2,1-3H3">
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                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517920/Gau-2546268.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517920/"</array>
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                        <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=110/2</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">Optimization oxytetracycline CONF6 octanol</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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/gaussian/gaussian16/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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 25 25 26 27 27 28 28 28 29 29 29 30 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">14 41 15 42 17 43 19 20 51 23 22 30 56 31 16 28 29 31 54 55 14 15 16 34 14 17 18 35 36 19 20 22 37 21 25 19 23 24 26 27 24 26 31 38 39 40 30 32 44 45 46 47 48 49 50 33 33 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4167 0.9651 1.406 0.9646 1.4211 0.9644 1.2325 1.291 1.0391 1.2655 1.2259 1.3326 1.0135 1.2561 1.4392 1.4417 1.4419 1.3243 1.0102 1.008 1.5441 1.5314 1.5418 1.096 1.5384 1.54 1.5098 1.0938 1.0968 1.5574 1.5139 1.5277 1.0988 1.5083 1.5319 1.4192 1.4049 1.3819 1.3997 1.3859 1.449 1.4865 1.4711 1.0886 1.0939 1.0915 1.4095 1.3918 1.0805 1.0935 1.0914 1.0974 1.0929 1.0979 1.0904 1.3963 1.3808 1.0831 1.0832</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">14 15 17 20 30 16 16 28 31 31 54 14 14 14 15 15 16 14 14 14 17 17 18 1 1 1 12 12 13 2 2 2 12 12 19 10 10 10 12 12 22 3 3 3 13 13 21 13 13 19 4 4 15 5 5 15 17 17 26 7 7 16 6 6 18 20 20 22 17 17 17 38 38 39 21 21 23 21 21 32 10 10 10 45 45 46 10 10 10 48 48 49 8 8 26 9 9 11 27 27 33 30 30 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 5 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">41 42 43 51 56 28 29 29 54 55 55 15 16 34 16 34 34 17 18 35 18 35 35 12 13 36 13 36 36 12 19 20 19 20 20 12 22 37 22 37 37 13 21 25 21 25 25 19 23 23 15 18 18 15 24 24 26 27 27 16 24 24 18 26 26 22 31 31 38 39 40 39 40 40 23 30 30 32 44 44 45 46 47 46 47 47 48 49 50 49 50 50 26 33 33 11 24 24 33 52 52 32 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">105.8121 109.8612 108.1901 105.3709 104.3984 116.6344 117.9036 113.6886 119.9777 119.6847 120.3374 112.3019 111.9213 107.5789 109.6853 106.8946 108.2285 114.3313 109.3932 107.321 111.6954 104.8376 108.9675 107.0421 112.8754 109.6966 112.1634 107.0696 107.8353 107.4996 113.1996 108.9676 108.8481 110.9925 107.3682 111.9886 114.3979 106.119 111.8245 107.2053 104.5904 110.6663 108.1434 108.7169 110.6923 110.0429 108.5124 116.3715 121.1117 119.9992 117.7847 128.6007 113.3038 114.2241 122.3302 123.4445 116.9883 122.4501 120.4095 118.9563 122.4461 118.5631 124.9766 117.3196 117.295 120.1471 116.7799 123.0701 112.2344 110.3382 110.5367 107.4003 107.8587 108.3274 121.5607 119.4129 118.8975 119.5096 120.9406 119.5491 109.6157 110.0336 114.8982 107.058 107.1669 107.7477 109.2777 114.7479 111.0601 107.0836 106.6464 107.6495 121.2609 119.0312 119.7039 120.4991 119.6624 119.8384 121.1708 119.5075 119.3177 119.7381 119.3698 120.8916</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="167">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="167">41 41 41 42 42 42 43 43 43 51 51 56 56 28 28 28 29 29 29 16 16 16 29 29 29 16 16 16 28 28 28 54 54 55 55 15 15 15 16 16 16 34 34 34 14 14 14 16 16 16 34 34 34 14 14 14 15 15 15 34 34 34 17 17 17 18 18 18 35 35 35 14 14 14 18 18 18 35 35 35 14 14 17 17 35 35 2 2 12 12 20 20 2 2 12 12 19 19 10 10 12 12 37 37 3 3 13 13 25 25 3 3 3 13 13 13 21 21 21 13 13 23 23 13 13 19 19 5 5 15 15 17 17 27 27 17 17 26 26 7 7 16 16 6 6 18 18 20 20 22 22 21 21 23 23 21 21 44 44 8 8 26 26 27 27 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="167">1 1 1 2 2 2 3 3 3 5 5 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="167">14 14 14 15 15 15 17 17 17 20 20 30 30 16 16 16 16 16 16 28 28 28 28 28 28 29 29 29 29 29 29 31 31 31 31 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 31 31 31 31 30 30 30 30 32 32 32 32 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="167">12 13 36 12 19 20 13 21 25 15 24 26 33 12 22 37 12 22 37 45 46 47 45 46 47 48 49 50 48 49 50 9 24 9 24 1 13 36 1 13 36 1 13 36 2 19 20 2 19 20 2 19 20 10 22 37 10 22 37 10 22 37 1 12 36 1 12 36 1 12 36 3 21 25 3 21 25 3 21 25 19 23 19 23 19 23 4 18 4 18 4 18 5 24 5 24 5 24 7 24 7 24 7 24 26 27 26 27 26 27 38 39 40 38 39 40 38 39 40 4 15 4 15 6 26 6 26 22 31 22 31 23 30 23 30 32 44 32 44 20 31 20 31 21 30 21 30 9 11 9 11 8 33 8 33 33 52 33 52 32 53 32 53 30 53 30 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="167">-178.7573 57.3538 -62.9193 -167.1837 -46.9406 72.4476 82.646 -155.9538 -38.321 -179.2079 1.1742 -2.0951 178.6269 150.2104 -81.2251 33.5469 -69.06 59.5045 174.2766 -158.209 -40.73 81.0695 59.4425 176.9215 -61.279 160.3527 -79.388 42.9731 -57.8082 62.4511 -175.1878 179.8742 -0.2561 0.0304 179.9001 -108.4205 15.9043 134.006 127.6944 -107.9807 10.1209 8.9306 133.2555 -108.6429 64.1602 -58.802 -176.7607 -170.7187 66.3191 -51.6396 -53.5978 -176.56 65.4813 -49.2545 -179.164 66.7521 -174.5945 55.496 -58.5879 69.1239 -60.7855 -174.8695 -72.2559 166.7245 49.078 161.6376 40.618 -77.0285 43.5556 -77.4641 164.8895 44.7891 -75.0942 164.9665 169.686 49.8026 -70.1366 -72.4565 167.6602 47.721 -59.8856 102.1105 172.514 -25.4899 57.1628 -140.8412 109.1573 -76.6919 -131.3708 42.78 -11.1457 163.005 -36.3101 143.303 -154.5035 25.1096 86.643 -93.744 22.0047 -160.0759 150.6519 -31.4288 -93.6586 84.2607 -164.9404 19.5306 -43.5562 140.9147 77.2956 -98.2334 -177.9208 62.3384 -57.4613 60.7296 -59.0111 -178.8109 -60.5227 179.7366 59.9369 -170.816 15.8088 26.9758 -146.3994 179.7982 -7.7599 -18.8498 153.5921 179.8062 -0.7894 0.2237 179.6281 10.5084 -173.6659 -173.866 1.9597 175.4454 -4.2476 0.0653 -179.6277 -179.1127 1.5218 3.0447 -176.3208 -170.3482 13.8051 16.6193 -159.2274 0.0228 -179.848 179.4082 -0.4626 178.0404 -2.6863 -6.0222 173.2511 -1.401 179.3395 178.2963 -0.9631 -179.3169 0.4359 1.3935 -178.8536 0.6602 -179.0888 179.921 0.172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="167">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="g:primbasis">
                  <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">897</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">864</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1372</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">897</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3823.2138808959</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 864 RedAO= T EigKep= 1.35D-06 NBF= 864</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 856 1.00D-06 EigRej= 7.82D-07 NBFU= 856</array>
                  </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 33 out of a maximum of 336</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="162">0.00155 0.00211 0.00280 0.00361 0.00514 0.00821 0.00938 0.01106 0.01139 0.01247 0.01263 0.01349 0.01439 0.01494 0.01563 0.01592 0.01660 0.01804 0.01945 0.02123 0.02152 0.02192 0.02226 0.02230 0.02255 0.02270 0.02286 0.02333 0.02503 0.02555 0.02661 0.03146 0.03624 0.03843 0.04005 0.04184 0.04443 0.04536 0.04682 0.05010 0.05347 0.05488 0.05559 0.05699 0.05869 0.06387 0.06511 0.06635 0.06788 0.06929 0.07099 0.07218 0.07239 0.07598 0.07729 0.07819 0.08804 0.09561 0.10445 0.10839 0.12765 0.13124 0.14994 0.15060 0.15740 0.15836 0.15888 0.15994 0.15998 0.15999 0.16001 0.16003 0.16024 0.16042 0.16099 0.16160 0.16229 0.16316 0.16442 0.16660 0.17228 0.18331 0.18810 0.19472 0.19783 0.20258 0.20641 0.20889 0.21189 0.22087 0.22232 0.23400 0.24076 0.24538 0.24646 0.24922 0.25086 0.25457 0.25901 0.26022 0.26328 0.26942 0.27447 0.28244 0.28577 0.28828 0.29642 0.30034 0.30448 0.30904 0.31867 0.32877 0.33445 0.33799 0.33899 0.34022 0.34191 0.34323 0.34378 0.34443 0.34490 0.34640 0.34652 0.34853 0.35170 0.35430 0.35611 0.35709 0.36034 0.36489 0.37229 0.38653 0.39438 0.39966 0.41016 0.41233 0.41567 0.41973 0.43012 0.43130 0.44458 0.45080 0.45219 0.45681 0.45937 0.46336 0.47085 0.47780 0.48017 0.48969 0.54400 0.54569 0.55053 0.60523 0.61979 0.69451 0.75830 0.77401 0.80987 0.88550 0.92630 1.19777</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-3.36914280e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="330">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 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 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</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">0.000026 0.000004 0.001136 0.000314</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.351307e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 25 25 26 27 27 28 28 28 29 29 29 30 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">14 41 15 42 17 43 19 20 51 23 22 30 56 31 16 28 29 31 54 55 14 15 16 34 14 17 18 35 36 19 20 22 37 21 25 19 23 24 26 27 24 26 31 38 39 40 30 32 44 45 46 47 48 49 50 33 33 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4407 0.9698 1.4306 0.9669 1.4499 0.9653 1.2445 1.3085 1.0259 1.2788 1.2368 1.3549 1.0095 1.2643 1.46 1.4581 1.4583 1.3355 1.015 1.0105 1.5467 1.5382 1.5475 1.0928 1.5436 1.5473 1.5211 1.0917 1.0935 1.5803 1.5165 1.539 1.0965 1.5162 1.5372 1.4224 1.4133 1.3855 1.4086 1.3911 1.4559 1.4934 1.4813 1.0907 1.0954 1.093 1.4157 1.3981 1.0815 1.095 1.0933 1.1001 1.0942 1.1009 1.0924 1.3989 1.3878 1.085 1.0843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">14 15 17 20 30 16 16 28 31 31 54 14 14 14 15 15 16 14 14 14 17 17 18 1 1 1 12 12 13 2 2 2 12 12 19 10 10 10 12 12 22 3 3 3 13 13 21 13 13 19 4 4 15 5 5 15 17 17 26 7 7 16 6 6 18 20 20 22 17 17 17 38 38 39 21 21 23 21 21 32 10 10 10 45 45 46 10 10 10 48 48 49 8 8 26 9 9 11 27 27 33 30 30 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 5 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">41 42 43 51 56 28 29 29 54 55 55 15 16 34 16 34 34 17 18 35 18 35 35 12 13 36 13 36 36 12 19 20 19 20 20 12 22 37 22 37 37 13 21 25 21 25 25 19 23 23 15 18 18 15 24 24 26 27 27 16 24 24 18 26 26 22 31 31 38 39 40 39 40 40 23 30 30 32 44 44 45 46 47 46 47 47 48 49 50 49 50 50 26 33 33 11 24 24 33 52 52 32 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">105.1753 108.8349 107.9869 105.7671 104.4662 115.4808 115.9955 112.8355 119.3378 118.7191 121.8376 112.5534 110.795 107.3184 110.4886 106.8042 108.6789 114.1222 109.5517 106.4483 111.8206 105.5597 109.0203 107.2531 112.1281 108.3873 112.3805 107.7826 108.7492 107.4334 111.6411 109.2192 109.5827 110.6867 108.2898 110.388 113.629 107.0043 113.7905 107.2582 104.1462 109.8693 108.3891 108.0266 110.7032 110.5794 109.2033 116.403 120.709 120.473 118.093 128.6278 113.0092 113.8355 122.5659 123.5804 116.9572 122.2377 120.6568 118.0348 122.4346 119.5291 124.7722 117.4465 117.4026 119.6327 117.5786 122.7468 111.369 109.8946 109.7382 108.1321 108.5966 109.0591 121.5562 118.6656 119.7013 119.7631 119.8291 120.407 109.0469 109.7891 113.5541 107.8037 108.119 108.3622 109.1071 113.3572 110.397 108.0839 107.5347 108.1749 121.2751 118.3817 120.3393 120.3575 120.1824 119.4588 120.759 119.7138 119.5238 119.7774 118.6787 121.5437</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="166">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="166">41 41 41 42 42 42 43 43 43 51 51 56 56 28 28 28 29 29 29 16 16 16 29 29 29 16 16 16 28 28 28 54 54 55 55 15 15 15 16 16 16 34 34 34 14 14 14 16 16 16 34 34 34 14 14 14 15 15 15 34 34 34 17 17 17 18 18 18 35 35 35 14 14 14 18 18 18 35 35 35 14 14 17 17 35 35 2 2 12 12 20 20 2 2 12 12 19 19 10 10 12 12 37 37 3 3 13 13 25 25 3 3 3 13 13 13 21 21 21 13 13 23 23 13 13 19 19 5 5 15 15 17 17 27 27 17 17 26 26 7 7 16 16 6 6 18 18 20 20 22 22 21 21 23 23 21 21 44 44 8 8 26 26 27 27 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="166">1 1 1 2 2 2 3 3 3 5 5 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="166">14 14 14 15 15 15 17 17 17 20 20 30 30 16 16 16 16 16 16 28 28 28 28 28 28 29 29 29 29 29 29 31 31 31 31 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 31 31 31 31 30 30 30 30 32 32 32 32 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="166">12 13 36 12 19 20 13 21 25 15 24 26 33 12 22 37 12 22 37 45 46 47 45 46 47 48 49 50 48 49 50 9 24 9 24 1 13 36 1 13 36 1 13 36 2 19 20 2 19 20 2 19 20 10 22 37 10 22 37 10 22 37 1 12 36 1 12 36 1 12 36 3 21 25 3 21 25 3 21 25 19 23 19 23 19 23 4 18 4 18 4 18 5 24 5 24 5 24 7 24 7 24 7 24 26 27 26 27 26 27 38 39 40 38 39 40 38 39 40 4 15 4 15 6 26 6 26 22 31 22 31 23 30 23 30 32 44 32 44 20 31 20 31 21 30 21 30 9 11 9 11 8 33 8 33 33 52 33 52 32 53 32 53 30 53 30</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="166">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0811077181</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">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">C22H23N2O9(1-)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.505118"
                                 y3="-1.008188"
                                 z3="2.919422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.389069"
                                 y3="-2.650758"
                                 z3="0.815291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.145141"
                                 y3="-1.500898"
                                 z3="2.147965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.108223"
                                 y3="-1.287992"
                                 z3="-2.194914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.506047"
                                 y3="-2.189764"
                                 z3="-0.664675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.375318"
                                 y3="-0.11903"
                                 z3="-2.854412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.189249"
                                 y3="2.38438"
                                 z3="0.285953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.029514"
                                 y3="1.705871"
                                 z3="-2.921429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.441885"
                                 y3="-0.833538"
                                 z3="-1.099648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.70346"
                                 y3="2.095497"
                                 z3="1.4580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.472652"
                                 y3="1.371238"
                                 z3="-0.702415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.977572"
                                 y3="-0.344946"
                                 z3="1.177234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.249724"
                                 y3="-1.471331"
                                 z3="0.617422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.499676"
                                 y3="-0.537776"
                                 z3="1.583088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.446992"
                                 y3="-1.401443"
                                 z3="0.172862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.239157"
                                 y3="1.064227"
                                 z3="0.609071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.781519"
                                 y3="-1.449395"
                                 z3="0.775149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.830264"
                                 y3="-1.167507"
                                 z3="-0.80075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.549026"
                                 y3="-1.322409"
                                 z3="-1.09712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.87237"
                                 y3="-1.138592"
                                 z3="-0.264423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.360273"
                                 y3="-0.18871"
                                 z3="0.182951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.705418"
                                 y3="1.259501"
                                 z3="0.227333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
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                                 y3="-0.413193"
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                           <bond atomRefs2="a32 a33" order="S"/>
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                        <formula concise="C22H23N2O9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">436.24339999999967</scalar>
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H23N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,28,30,32-33H,23H2,1-3H3">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
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50.11230</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0938 0.4956 9.3856</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.4621</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-213.8983 -197.5672 -240.7074</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-23.9410 12.0762 -3.5545</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.4927 19.8237 -23.3164 -23.9410 12.0762 -3.5545</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-64.8342 -66.5009 94.5678 29.7748 64.0969 62.9933 -29.3257 6.6613 21.2664 25.3963</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10288.3209 -3237.8151 -3051.5006 -580.6468 219.1348 -44.9876 -41.5501 184.2486 -12.9077 -2195.7950 -2347.4221 -1052.1004 -119.2069 134.5078 -148.6737</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H23N2O9(1-)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="-1"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.562818"
                                 y3="-1.093986"
                                 z3="2.914505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.348662"
                                 y3="-2.71766"
                                 z3="0.759177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.17462"
                                 y3="-1.529741"
                                 z3="2.135048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.096927"
                                 y3="-1.304324"
                                 z3="-2.250602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.528134"
                                 y3="-2.232205"
                                 z3="-0.615198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.391693"
                                 y3="-0.060379"
                                 z3="-2.893923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.074437"
                                 y3="2.414981"
                                 z3="0.051638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.020836"
                                 y3="1.848576"
                                 z3="-2.892977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.482104"
                                 y3="-0.813673"
                                 z3="-1.091065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-0.842206"
                                 y3="2.018767"
                                 z3="1.701473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.407891"
                                 y3="1.425716"
                                 z3="-0.829728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.962498"
                                 y3="-0.394634"
                                 z3="1.190025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.279881"
                                 y3="-1.484586"
                                 z3="0.576411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.525581"
                                 y3="-0.576191"
                                 z3="1.570608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.435805"
                                 y3="-1.425621"
                                 z3="0.151216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.229061"
                                 y3="1.043946"
                                 z3="0.685794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.819046"
                                 y3="-1.450957"
                                 z3="0.731649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.847512"
                                 y3="-1.154015"
                                 z3="-0.844018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.532465"
                                 y3="-1.327795"
                                 z3="-1.141757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.873449"
                                 y3="-1.159274"
                                 z3="-0.251364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.386861"
                                 y3="-0.163946"
                                 z3="0.16587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.651234"
                                 y3="1.255989"
                                 z3="0.137302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.668433"
                                 y3="-0.36779"
                                 z3="-1.683815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.443112"
                                 y3="0.103576"
                                 z3="-0.268303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.461112"
                                 y3="-2.646949"
                                 z3="0.010386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.866236"
                                 y3="0.276139"
                                 z3="-1.066735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.438149"
                                 y3="0.51397"
                                 z3="0.774432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.290116"
                                 y3="3.268906"
                                 z3="1.193048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.793024"
                                 y3="2.220688"
                                 z3="2.788614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.459913"
                                 y3="1.398596"
                                 z3="-1.692806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.836987"
                                 y3="0.22066"
                                 z3="-0.755782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="4.987757"
                                 y3="1.640992"
                                 z3="0.156004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.511481"
                                 y3="2.080306"
                                 z3="-1.07127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.55249"
                                 y3="-0.563511"
                                 z3="2.094269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.984436"
                                 y3="-2.509537"
                                 z3="0.808825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.993781"
                                 y3="0.412029"
                                 z3="1.568608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.579637"
                                 y3="1.210077"
                                 z3="-0.181951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.24458"
                                 y3="-2.629393"
                                 z3="-1.058505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.070544"
                                 y3="-3.583924"
                                 z3="0.42198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.545242"
                                 y3="-2.62166"
                                 z3="0.146863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.5041"
                                 y3="-1.215404"
                                 z3="3.113785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.602635"
                                 y3="-3.38646"
                                 z3="0.108757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a43"
                                 x3="3.252038"
                                 y3="-2.462579"
                                 z3="2.371034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.828582"
                                 y3="0.163444"
                                 z3="1.720124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.196415"
                                 y3="3.804971"
                                 z3="2.014616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.469529"
                                 y3="3.057188"
                                 z3="0.43578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.045261"
                                 y3="3.934864"
                                 z3="0.749706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.281151"
                                 y3="2.702047"
                                 z3="3.627333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.651773"
                                 y3="2.848998"
                                 z3="2.50632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.175168"
                                 y3="1.260776"
                                 z3="3.143395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.46068"
                                 y3="-1.908461"
                                 z3="-0.894404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.803378"
                                 y3="2.173001"
                                 z3="0.634543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.937294"
                                 y3="2.9446"
                                 z3="-1.568568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.865297"
                                 y3="2.248757"
                                 z3="-0.587961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-6.353398"
                                 y3="1.494435"
                                 z3="-1.179637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.305352"
                                 y3="1.189584"
                                 z3="-3.162984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a41" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a42" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a43" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a30" order="S"/>
                           <bond atomRefs2="a8 a56" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a55" order="S"/>
                           <bond atomRefs2="a11 a54" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                           <bond atomRefs2="a25 a39" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a32 a52" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a53" order="S"/>
                        </bondArray>
                        <formula concise="C22H23N2O9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">436.24339999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H23N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,28,30,32-33H,23H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,28,29,32,27,33,21,30,26,18,24,13,12,16,23,22,14,19,20,31,17,15,11,10,8,6,7,1,4,5,9,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,26.1,27.1,29.1,31.1/rA:56nOOOO1OO1O1OO1NNCCCCCCC3C3C3C3C3C3C3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1s12s13;s2s12;s10s12;s3s13;s13;s4s15s18;s5s15;s17;s7s16;s6s18;s20s22;s17;s21s23;s21;s10;s10;s8s26;s9s11s24;s27;s30s32;s12;s13;s14;s16;s25;s25;s25;s1;s2;s3;s27;s28;s28;s28;s29;s29;s29;s5;s32;s33;s11;s11;s8;/rC:.5628,-1.094,2.9145;-1.3487,-2.7177,.7592;3.1746,-1.5297,2.135;-1.0969,-1.3043,-2.2506;-3.5281,-2.2322,-.6152;1.3917,-.0604,-2.8939;-3.0744,2.415,.0516;3.0208,1.8486,-2.893;-5.4821,-.8137,-1.0911;-.8422,2.0188,1.7015;-5.4079,1.4257,-.8297;-.9625,-.3946,1.19;1.2799,-1.4846,.5764;.5256,-.5762,1.5706;-1.4358,-1.4256,.1512;-1.2291,1.0439,.6858;2.819,-1.451,.7316;.8475,-1.154,-.844;-.5325,-1.3278,-1.1418;-2.8734,-1.1593,-.2514;3.3869,-.1639,.1659;-2.6512,1.256,.1373;1.6684,-.3678,-1.6838;-3.4431,.1036,-.2683;3.4611,-2.6469,.0104;2.8662,.2761,-1.0667;4.4381,.514,.7744;-.2901,3.2689,1.193;-1.793,2.2207,2.7886;3.4599,1.3986,-1.6928;-4.837,.2207,-.7558;4.9878,1.641,.156;4.5115,2.0803,-1.0713;-1.5525,-.5635,2.0943;.9844,-2.5095,.8088;.9938,.412,1.5686;-.5796,1.2101,-.182;3.2446,-2.6294,-1.0585;3.0705,-3.5839,.422;4.5452,-2.6217,.1469;1.5041,-1.2154,3.1138;-1.6026,-3.3865,.1088;3.252,-2.4626,2.371;4.8286,.1634,1.7201;.1964,3.805,2.0146;.4695,3.0572,.4358;-1.0453,3.9349,.7497;-1.2812,2.702,3.6273;-2.6518,2.849,2.5063;-2.1752,1.2608,3.1434;-4.4607,-1.9085,-.8944;5.8034,2.173,.6345;4.9373,2.9446,-1.5686;-4.8653,2.2488,-.588;-6.3534,1.4944,-1.1796;2.3054,1.1896,-3.163;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2252064 0.0993943 0.0958415</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 893 893 893 893 893 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 864 RedAO= T EigKep= 1.50D-06 NBF= 864</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 856 1.00D-06 EigRej= 8.95D-07 NBFU= 856</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 890 889 889 890 890 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.30316614e-01 1.94987672e-01 3.69257501e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="56">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="56">8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000105470 0.005790458 0.010705020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001912951 0.014434519 0.004542545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002763197 0.004654406 0.013203740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008393219 -0.004520049 -0.016844985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003779030 0.012722985 -0.005577943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005874027 -0.005554657 -0.016021616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004797857 -0.014946718 0.005408413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002400783 -0.010553510 -0.011518963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012831716 0.007642384 -0.006759335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004083894 0.000203814 0.002097879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006115543 -0.009741097 0.002403620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001286208 0.001608138 0.004253566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000366696 0.004943603 0.000193849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000755814 -0.008873694 -0.009205848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003591878 -0.009555758 0.001116054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001819602 0.000003626 -0.004435196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000983061 -0.003314390 -0.009791555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003695059 0.002228491 -0.002393824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010096309 0.004296083 0.007403872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005422980 -0.004694369 0.005580291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001104722 0.000155827 0.001721678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001763429 0.008765782 -0.004748264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005669651 0.004814545 0.010732666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001579322 -0.000766125 0.000766225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002452879 0.005177472 -0.003001577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003306272 0.000054616 -0.002174468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002192527 0.001526645 0.003687219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004614432 -0.006342288 -0.002598445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001634991 0.002077308 0.007884483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006447765 0.003280089 0.009345753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008860180 -0.002014913 0.002884199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004182123 -0.002031695 0.002548670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001990695 -0.003780596 -0.001775899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001561206 0.000756120 -0.001317487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000922550 -0.001065206 0.001287454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000519166 0.001751308 0.001369229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001002013 0.000430336 0.000061640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000996234 -0.001318975 -0.000924005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000923438 0.000981298 0.001261444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001226345 -0.000981147 0.001331424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003071133 0.001002173 0.001200425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001279100 0.000514489 -0.001468194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000216993 0.001232399 0.000710398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001033068 0.001614236 0.000482106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001354277 -0.000151416 0.001801777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000518259 0.000332830 -0.001472245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003544153 -0.000323576 -0.000166309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001568711 -0.000688187 0.000826373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002694070 -0.001889342 -0.002004223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000285503 0.001126682 -0.000283959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000146944 0.000401389 -0.000717733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001280042 -0.000572982 0.000790032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000481464 -0.000799903 -0.001270311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003212922 -0.001570381 0.001525785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002347121 0.001243080 -0.001402911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001715453 0.000283839 -0.001252531</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.016844985</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004922328</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/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">-1639.44847138371</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.44847346499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002081285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.44847344607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.44847349642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.44847349761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.44847349773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.44847349780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.44847349755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000245</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">-1639.44847350</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.632969135916e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.145481454208e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.387221445275e+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=  1415577600 LenX=  1413951480 LenY=  1413145974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT646890.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  6 23:31:26 2024</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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.286802 -0.196215 -0.297528 -0.344605 -0.323454 -0.461193 -0.359530 -0.412467 -0.521056 0.182232 -0.510661 -0.034569 -0.715390 0.053324 -0.681986 -0.457688 0.432308 -0.103613 0.126462 -0.274731 0.009152 -0.702194 -0.042003 1.063140 -0.651865 0.445551 -0.197336 -0.231738 -0.268379 0.047756 0.510194 -0.499265 -0.256000 0.171596 0.173392 0.196350 0.242390 0.175480 0.171139 0.179294 0.289559 0.260486 0.281093 0.143632 0.145906 0.165681 0.147003 0.153360 0.143491 0.172301 0.435264 0.152689 0.149776 0.311985 0.357370 0.340909</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="121">-19.16253 -19.12983 -19.12641 -19.12339 -19.10853 -19.10727 -19.10500 -19.08178 -19.07685 -14.33008 -14.29713 -10.29171 -10.27284 -10.26073 -10.24122 -10.23431 -10.23244 -10.23237 -10.22905 -10.20717 -10.20202 -10.18440 -10.17806 -10.17595 -10.17021 -10.17001 -10.16972 -10.16886 -10.16299 -10.15943 -10.15696 -10.15219 -10.14328 -1.09763 -1.04861 -1.04559 -1.04035 -1.03269 -1.03044 -1.00762 -1.00359 -0.99061 -0.91461 -0.91101 -0.85754 -0.83600 -0.81199 -0.77764 -0.74987 -0.74204 -0.72599 -0.71773 -0.69995 -0.69325 -0.66348 -0.64387 -0.62797 -0.62447 -0.61518 -0.60117 -0.58594 -0.57320 -0.56841 -0.55065 -0.54731 -0.53533 -0.51789 -0.50987 -0.50666 -0.49503 -0.48449 -0.48250 -0.47537 -0.46985 -0.46407 -0.45607 -0.45371 -0.44855 -0.44044 -0.43920 -0.43571 -0.43009 -0.42578 -0.42312 -0.41645 -0.41161 -0.40807 -0.40301 -0.39875 -0.39560 -0.39324 -0.38852 -0.38439 -0.37897 -0.37166 -0.36936 -0.36905 -0.36516 -0.36013 -0.35463 -0.35393 -0.34402 -0.34352 -0.34185 -0.33664 -0.33066 -0.32648 -0.31851 -0.30163 -0.28507 -0.28414 -0.28002 -0.27083 -0.26322 -0.25543 -0.25386 -0.24728 -0.22108 -0.21743 -0.20224 -0.19060</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="735">-0.05368 -0.04376 -0.01973 0.00009 0.01039 0.01502 0.01663 0.02220 0.02595 0.03172 0.03458 0.04154 0.04490 0.04766 0.05001 0.05390 0.05939 0.06144 0.06276 0.06800 0.07016 0.07233 0.07551 0.07941 0.08007 0.08411 0.08686 0.08983 0.09474 0.09572 0.10395 0.10632 0.10986 0.11085 0.11643 0.11775 0.12194 0.12427 0.12549 0.12917 0.13090 0.13241 0.13940 0.14063 0.14194 0.14645 0.14880 0.15148 0.15534 0.15643 0.15846 0.16214 0.16452 0.16746 0.16935 0.17172 0.17351 0.17608 0.17899 0.18260 0.18350 0.18516 0.18705 0.18977 0.19139 0.19484 0.19635 0.19700 0.20085 0.20235 0.20260 0.20715 0.20782 0.20964 0.21369 0.21434 0.21771 0.22078 0.22382 0.22531 0.22771 0.22855 0.23065 0.23227 0.23322 0.23562 0.23929 0.24180 0.24466 0.24620 0.24812 0.24852 0.25117 0.25415 0.25573 0.25713 0.25960 0.26191 0.26476 0.26675 0.27087 0.27337 0.27445 0.27509 0.27764 0.28048 0.28720 0.28794 0.28973 0.29111 0.29469 0.29604 0.29716 0.30169 0.30292 0.30391 0.30781 0.30984 0.31051 0.31305 0.31532 0.31914 0.32333 0.32467 0.32582 0.32875 0.33349 0.33465 0.33612 0.33926 0.34138 0.34785 0.34952 0.35105 0.35141 0.35513 0.35643 0.35957 0.36221 0.36558 0.36780 0.36998 0.37186 0.37411 0.37542 0.38154 0.38533 0.38714 0.39014 0.39184 0.39635 0.39714 0.40141 0.40280 0.40759 0.40854 0.40935 0.41170 0.41517 0.41854 0.42198 0.42848 0.43519 0.43550 0.43867 0.44374 0.45077 0.45239 0.45552 0.45772 0.45938 0.46266 0.46745 0.47021 0.48212 0.48549 0.48771 0.49452 0.49634 0.50338 0.50436 0.50839 0.51331 0.51516 0.52953 0.53186 0.54167 0.54247 0.54860 0.55409 0.55741 0.55953 0.56722 0.56999 0.57355 0.57649 0.57856 0.58428 0.58762 0.59509 0.60158 0.60736 0.61028 0.61343 0.61766 0.62180 0.62683 0.63288 0.63734 0.63820 0.64381 0.64662 0.65177 0.65985 0.66064 0.66749 0.67552 0.67806 0.68152 0.68210 0.68607 0.69363 0.69773 0.70136 0.70301 0.71023 0.71178 0.71522 0.72073 0.72735 0.72876 0.73266 0.73827 0.73994 0.74487 0.74679 0.74889 0.75269 0.75492 0.75992 0.76344 0.76894 0.77243 0.77694 0.78554 0.79080 0.79398 0.79439 0.79608 0.80412 0.80910 0.81074 0.81491 0.82287 0.82423 0.82680 0.83011 0.84057 0.84243 0.84650 0.85672 0.85879 0.86174 0.86531 0.87184 0.88625 0.89001 0.89683 0.90180 0.90928 0.91159 0.91479 0.93633 0.94073 0.95218 0.95851 0.96182 0.96658 0.96850 0.97827 0.98227 0.99013 0.99446 1.00304 1.01269 1.01878 1.02099 1.03870 1.04409 1.05566 1.05841 1.06231 1.07090 1.08367 1.09018 1.09304 1.09687 1.10341 1.10597 1.11525 1.11663 1.12399 1.12971 1.13723 1.14346 1.15003 1.15220 1.16718 1.16946 1.18183 1.18306 1.19061 1.19248 1.19648 1.20248 1.21111 1.21365 1.21508 1.21855 1.22772 1.23247 1.23787 1.24475 1.24598 1.25302 1.26161 1.27051 1.27601 1.27942 1.28794 1.28897 1.29042 1.29705 1.30522 1.30798 1.31626 1.32172 1.32588 1.33074 1.33250 1.34401 1.34889 1.35915 1.36307 1.37170 1.37993 1.38723 1.39677 1.40907 1.41054 1.41904 1.42520 1.43436 1.44561 1.44760 1.45543 1.46422 1.48237 1.48604 1.48847 1.49879 1.50388 1.50766 1.51386 1.51694 1.51965 1.52522 1.53214 1.53485 1.54645 1.55476 1.55786 1.56044 1.56767 1.57224 1.57395 1.57986 1.58277 1.59058 1.59324 1.59789 1.61169 1.61514 1.61879 1.63057 1.63419 1.63829 1.64091 1.64598 1.65118 1.65323 1.65919 1.66289 1.66723 1.67180 1.67891 1.68373 1.69570 1.70408 1.70814 1.71407 1.71657 1.72022 1.72639 1.73006 1.73222 1.73534 1.74604 1.74956 1.75790 1.76125 1.76186 1.77621 1.78168 1.79358 1.79733 1.80491 1.81336 1.81591 1.82104 1.83671 1.84165 1.85078 1.85540 1.86168 1.87417 1.87685 1.88347 1.88608 1.89216 1.89614 1.90438 1.92121 1.92569 1.92869 1.93717 1.93791 1.94474 1.95195 1.95451 1.96566 1.96609 1.97068 1.97857 1.98393 1.98601 1.99167 2.00043 2.00769 2.01015 2.02568 2.03586 2.04212 2.04726 2.05465 2.06104 2.07020 2.07593 2.08709 2.09557 2.10310 2.11662 2.12969 2.13241 2.13889 2.14329 2.15017 2.16146 2.17108 2.18088 2.18690 2.19217 2.20357 2.21637 2.21909 2.22204 2.23537 2.23856 2.25531 2.26430 2.27152 2.27850 2.28511 2.28921 2.29189 2.30932 2.31466 2.32544 2.34246 2.36230 2.37010 2.37399 2.38009 2.38187 2.39938 2.40680 2.41915 2.42820 2.43596 2.45496 2.46177 2.46467 2.48558 2.49522 2.50115 2.51632 2.52947 2.54271 2.54641 2.55860 2.56812 2.57760 2.59076 2.59390 2.61374 2.62766 2.63819 2.64756 2.65872 2.65969 2.66948 2.68487 2.69420 2.70271 2.70935 2.71930 2.72416 2.72727 2.73585 2.74280 2.74746 2.75691 2.76082 2.77051 2.77974 2.78520 2.79560 2.80136 2.80530 2.81542 2.81609 2.81680 2.82665 2.83498 2.84688 2.85733 2.86280 2.86762 2.87527 2.88162 2.88638 2.89884 2.90236 2.90738 2.91259 2.91854 2.92820 2.92933 2.93431 2.94295 2.94687 2.97311 2.97462 2.99012 2.99445 3.00911 3.01841 3.03366 3.04260 3.05186 3.06427 3.07754 3.08094 3.08748 3.10651 3.11241 3.11786 3.12513 3.12883 3.13595 3.14179 3.14898 3.16118 3.16881 3.17258 3.18181 3.19309 3.19468 3.20228 3.21083 3.21656 3.22436 3.22784 3.23618 3.24426 3.25545 3.26261 3.26589 3.27209 3.27917 3.30831 3.30961 3.31997 3.32510 3.33623 3.34454 3.35003 3.35949 3.37367 3.38202 3.39324 3.40944 3.42306 3.45232 3.46413 3.47406 3.50138 3.50864 3.51484 3.54064 3.56402 3.57549 3.58553 3.60825 3.62185 3.62691 3.63890 3.64908 3.67331 3.71295 3.72471 3.75445 3.75793 3.78301 3.79760 3.81469 3.83556 3.84824 3.85656 3.86763 3.86856 3.87722 3.87944 3.89733 3.92331 3.92593 3.93444 3.93929 3.95983 3.97262 3.98308 4.06193 4.07810 4.10056 4.14088 4.16202 4.17253 4.20947 4.21225 4.23160 4.24186 4.26159 4.30669 4.32028 4.33185 4.36135 4.41636 4.44134 4.55066 4.57968 4.79751 4.86854 4.90309 4.94267 5.00112 5.04483 5.06066 5.06665 5.12887 5.15224 5.17597 5.17765 5.21334 5.23309 5.25355 5.29477 5.34574 5.37930 5.46368 5.49094 5.51107 5.52828 5.54919 5.67424 5.68970 5.72181 5.75467 5.78005 5.81131 5.81985 5.83450 5.85445 23.60807 23.70578 23.79049 23.82511 23.83881 23.85676 23.87792 23.89814 23.90606 23.94486 23.95095 23.97003 23.98929 24.00012 24.00381 24.01002 24.01909 24.06382 24.06469 24.11308 24.13657 24.19872 35.59751 35.66911 49.97830 49.99581 49.99737 50.00070 50.01773 50.04132 50.05237 50.08884 50.09821</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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.321856 -0.236911 -0.329776 -0.355437 -0.297714 -0.471253 -0.361315 -0.412374 -0.520237 0.210459 -0.506662 -0.143265 -0.683207 0.136235 -0.532036 -0.650822 0.453884 -0.153619 0.126628 -0.293124 0.078756 -0.790512 -0.059166 1.200193 -0.631170 0.451660 -0.219185 -0.222964 -0.310870 0.135466 0.490274 -0.486554 -0.294948 0.169459 0.181837 0.193052 0.252428 0.176380 0.173961 0.181123 0.297669 0.274435 0.284166 0.147557 0.149404 0.167235 0.150811 0.160561 0.145354 0.171650 0.417005 0.156595 0.153891 0.309421 0.359018 0.328413</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">5.23880496e-01 2.56236014e-01 3.72981434e+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">1.3316 0.6513 9.4802</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.5954</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-211.8179 -197.7157 -243.4962</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-24.5234 11.3696 -1.4612</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8587 19.9609 -25.8196 -24.5234 11.3696 -1.4612</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.9636 -64.5048 92.3369 26.6839 58.8085 65.3873 -36.1729 10.5302 25.1100 23.9418</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10516.8883 -3285.8153 -3167.4577 -584.6663 254.7716 -53.9053 -20.7213 173.2959 -5.7341 -2178.7332 -2351.7810 -1072.3741 -129.5958 141.5407 -161.6673</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                     <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="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">1 1 2 2 3 3 4 5 5 6 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 25 25 26 27 27 28 28 28 29 29 29 30 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">14 41 15 42 17 43 19 20 51 23 22 30 56 31 16 28 29 31 54 55 14 15 16 34 14 17 18 35 36 19 20 22 37 21 25 19 23 24 26 27 24 26 31 38 39 40 30 32 44 45 46 47 48 49 50 33 33 52 53</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="59">1.4407 0.9698 1.4306 0.9669 1.4499 0.9653 1.2445 1.3085 1.0259 1.2788 1.2368 1.3549 1.0095 1.2643 1.46 1.4581 1.4583 1.3355 1.015 1.0105 1.5467 1.5382 1.5475 1.0928 1.5436 1.5473 1.5211 1.0917 1.0935 1.5803 1.5165 1.539 1.0965 1.5162 1.5372 1.4224 1.4133 1.3855 1.4086 1.3911 1.4559 1.4934 1.4813 1.0907 1.0954 1.093 1.4157 1.3981 1.0815 1.095 1.0933 1.1001 1.0942 1.1009 1.0924 1.3989 1.3878 1.085 1.0843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">14 15 17 20 30 16 16 28 31 31 54 14 14 14 15 15 16 14 14 14 17 17 18 1 1 1 12 12 13 2 2 2 12 12 19 10 10 10 12 12 22 3 3 3 13 13 21 13 13 19 4 4 15 5 5 15 17 17 26 7 7 16 6 6 18 20 20 22 17 17 17 38 38 39 21 21 23 21 21 32 10 10 10 45 45 46 10 10 10 48 48 49 8 8 26 9 9 11 27 27 33 30 30 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 5 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">41 42 43 51 56 28 29 29 54 55 55 15 16 34 16 34 34 17 18 35 18 35 35 12 13 36 13 36 36 12 19 20 19 20 20 12 22 37 22 37 37 13 21 25 21 25 25 19 23 23 15 18 18 15 24 24 26 27 27 16 24 24 18 26 26 22 31 31 38 39 40 39 40 40 23 30 30 32 44 44 45 46 47 46 47 47 48 49 50 49 50 50 26 33 33 11 24 24 33 52 52 32 53 53</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">105.1753 108.8349 107.9869 105.7671 104.4662 115.4808 115.9955 112.8355 119.3378 118.7191 121.8376 112.5534 110.795 107.3184 110.4886 106.8042 108.6789 114.1222 109.5517 106.4483 111.8206 105.5597 109.0203 107.2531 112.1281 108.3873 112.3805 107.7826 108.7492 107.4334 111.6411 109.2192 109.5827 110.6867 108.2898 110.388 113.629 107.0043 113.7905 107.2582 104.1462 109.8693 108.3891 108.0266 110.7032 110.5794 109.2033 116.403 120.709 120.473 118.093 128.6278 113.0092 113.8355 122.5659 123.5804 116.9572 122.2377 120.6568 118.0348 122.4346 119.5291 124.7722 117.4465 117.4026 119.6327 117.5786 122.7468 111.369 109.8946 109.7382 108.1321 108.5966 109.0591 121.5562 118.6656 119.7013 119.7631 119.8291 120.407 109.0469 109.7891 113.5541 107.8037 108.119 108.3622 109.1071 113.3572 110.397 108.0839 107.5347 108.1749 121.2751 118.3817 120.3393 120.3575 120.1824 119.4588 120.759 119.7138 119.5238 119.7774 118.6787 121.5437</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="167">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="167">41 41 41 42 42 42 43 43 43 51 51 56 56 28 28 28 29 29 29 16 16 16 29 29 29 16 16 16 28 28 28 54 54 55 55 15 15 15 16 16 16 34 34 34 14 14 14 16 16 16 34 34 34 14 14 14 15 15 15 34 34 34 17 17 17 18 18 18 35 35 35 14 14 14 18 18 18 35 35 35 14 14 17 17 35 35 2 2 12 12 20 20 2 2 12 12 19 19 10 10 12 12 37 37 3 3 13 13 25 25 3 3 3 13 13 13 21 21 21 13 13 23 23 13 13 19 19 5 5 15 15 17 17 27 27 17 17 26 26 7 7 16 16 6 6 18 18 20 20 22 22 21 21 23 23 21 21 44 44 8 8 26 26 27 27 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="167">1 1 1 2 2 2 3 3 3 5 5 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="167">14 14 14 15 15 15 17 17 17 20 20 30 30 16 16 16 16 16 16 28 28 28 28 28 28 29 29 29 29 29 29 31 31 31 31 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 31 31 31 31 30 30 30 30 32 32 32 32 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="167">12 13 36 12 19 20 13 21 25 15 24 26 33 12 22 37 12 22 37 45 46 47 45 46 47 48 49 50 48 49 50 9 24 9 24 1 13 36 1 13 36 1 13 36 2 19 20 2 19 20 2 19 20 10 22 37 10 22 37 10 22 37 1 12 36 1 12 36 1 12 36 3 21 25 3 21 25 3 21 25 19 23 19 23 19 23 4 18 4 18 4 18 5 24 5 24 5 24 7 24 7 24 7 24 26 27 26 27 26 27 38 39 40 38 39 40 38 39 40 4 15 4 15 6 26 6 26 22 31 22 31 23 30 23 30 32 44 32 44 20 31 20 31 21 30 21 30 9 11 9 11 8 33 8 33 33 52 33 52 32 53 32 53 30 53 30 53</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="167">178.7135 54.8868 -65.1674 -177.374 -57.2061 62.5207 88.6128 -150.3045 -32.0947 -177.755 0.7437 -3.3486 177.3649 145.281 -85.4965 28.8811 -79.4285 49.794 164.1716 -165.5102 -47.6064 73.8652 57.813 175.7168 -62.8116 161.9486 -77.5585 43.9798 -61.6096 58.8834 -179.5783 -177.8532 2.5697 -1.5172 178.9057 -108.7343 14.9378 134.7475 126.9928 -109.3351 10.4745 8.4857 132.1578 -108.0325 64.155 -57.3108 -176.6761 -171.4032 67.1309 -52.2344 -53.3698 -174.8356 65.7991 -57.4541 173.4105 58.7876 177.1039 47.9685 -66.6544 60.2249 -68.9106 176.4666 -71.7027 167.3869 48.1406 162.0544 41.144 -78.1023 44.315 -76.5953 164.1583 44.661 -75.0202 163.8153 169.7092 50.0279 -71.1365 -71.873 168.4458 47.2814 -60.4556 101.9887 172.0016 -25.5541 55.6644 -141.8914 107.7257 -77.7271 -133.3765 41.1707 -12.5477 161.9995 -32.9319 148.5868 -151.0171 30.5016 88.8416 -89.6396 33.3857 -147.0462 160.8625 -19.5694 -82.6833 96.8848 -163.6532 20.7506 -43.0871 141.3166 78.8877 -96.7086 -178.8004 61.3987 -58.5214 60.9365 -58.8644 -178.7845 -61.1128 179.0862 59.1661 -169.2547 16.9053 28.2569 -145.583 178.895 -8.3709 -19.3735 153.3606 -179.3761 -1.6619 -1.0245 176.6897 9.358 -173.8413 -174.9719 1.8288 175.2269 -4.4665 -0.2098 -179.9032 174.6982 -2.8928 -4.8502 177.5589 -168.8419 14.3899 17.8809 -158.8873 2.6193 -177.8029 -179.7431 -0.1652 178.5163 -2.211 -4.6222 174.6505 -1.0799 179.5979 178.6117 -0.7105 -179.7333 0.1185 0.9733 -179.175 0.6929 -179.1544 -179.9835 0.1691</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="167">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="162">0.00145 0.00196 0.00254 0.00278 0.00305 0.00336 0.00364 0.00514 0.00601 0.00741 0.00912 0.00965 0.00997 0.01181 0.01211 0.01297 0.01408 0.01503 0.01625 0.01682 0.01733 0.01937 0.01968 0.02033 0.02251 0.02334 0.02634 0.02809 0.02823 0.02970 0.03110 0.03452 0.03616 0.03882 0.04074 0.04238 0.04474 0.04500 0.04544 0.04714 0.04847 0.05228 0.05287 0.05521 0.05799 0.05900 0.06082 0.06121 0.06166 0.06217 0.06246 0.06322 0.06460 0.06628 0.07009 0.07746 0.08089 0.08658 0.09797 0.09936 0.10440 0.10769 0.11305 0.11676 0.12125 0.12229 0.12234 0.12388 0.12657 0.13055 0.13284 0.14222 0.14627 0.14964 0.15388 0.15743 0.15840 0.16110 0.16542 0.16621 0.16769 0.16905 0.17209 0.17520 0.17877 0.18321 0.18553 0.18730 0.19006 0.19088 0.19285 0.19497 0.19654 0.20108 0.20339 0.20470 0.21077 0.21310 0.21730 0.22050 0.22368 0.23031 0.23555 0.23853 0.24258 0.25323 0.26562 0.26956 0.27260 0.27914 0.28088 0.29331 0.29653 0.30909 0.31022 0.31376 0.31647 0.31925 0.32523 0.32640 0.32751 0.32950 0.33027 0.33102 0.33366 0.33444 0.33640 0.33663 0.33788 0.34155 0.34481 0.34707 0.35166 0.35600 0.35837 0.35860 0.36381 0.36489 0.36839 0.37723 0.38091 0.39889 0.40008 0.43265 0.43496 0.45748 0.46095 0.46707 0.48451 0.48892 0.49565 0.51298 0.52029 0.54411 0.58641 0.59653 0.62850 0.66947 0.67574 0.71794 0.86071 1.21689</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 74.48 degrees.</array>
                     <list cmlx:templateRef="iterationList">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="330">2.72249 1.83260 2.70335 1.82713 2.73987 1.82422 2.35170 2.47279 1.93840 2.41664 2.33723 2.56034 1.90762 2.38909 2.75897 2.75543 2.75579 2.52375 1.91810 1.90960 2.92278 2.90681 2.92437 2.06514 2.91690 2.92406 2.87452 2.06303 2.06645 2.98648 2.86578 2.90822 2.07209 2.86526 2.90480 2.68790 2.67065 2.61814 2.66178 2.62877 2.75125 2.82210 2.79929 2.06121 2.06999 2.06543 2.67535 2.64204 2.04373 2.06927 2.06607 2.07897 2.06765 2.08036 2.06433 2.64348 2.62259 2.05039 2.04896 1.83566 1.89954 1.88472 1.84609 1.82330 2.01551 2.02450 1.96937 2.08285 2.07205 2.12644 1.96443 1.93373 1.87305 1.92838 1.86410 1.89681 1.99181 1.91214 1.85782 1.95162 1.84237 1.90272 1.87195 1.95697 1.89172 1.96138 1.88114 1.89809 1.87513 1.94845 1.90633 1.91259 1.93181 1.88995 1.92665 1.98314 1.86758 1.98607 1.87202 1.81767 1.91759 1.89178 1.88543 1.93212 1.92997 1.90593 2.03162 2.10681 2.10265 2.06114 2.24498 1.97235 1.98673 2.13921 2.15692 2.04128 2.13346 2.10586 2.06008 2.13689 2.08620 2.17769 2.04984 2.04904 2.08794 2.05215 2.14236 1.94376 1.91802 1.91529 1.88726 1.89537 1.90344 2.12156 2.07111 2.08918 2.09026 2.09141 2.10150 1.90324 1.91620 1.98189 1.88153 1.88701 1.89127 1.90430 1.97848 1.92681 1.88639 1.87683 1.88797 2.11666 2.06614 2.10032 2.10068 2.09760 2.08488 2.10764 2.08940 2.08609 2.09051 2.07133 2.12134 3.11948 0.95834 -1.13705 -3.09717 -0.99983 1.08974 1.54666 -2.62323 -0.56009 -3.10221 0.01306 -0.05837 3.09566 2.53564 -1.49215 0.50405 -1.38626 0.86914 2.86534 -2.88897 -0.83114 1.28895 1.00874 3.06657 -1.09653 2.82641 -1.35378 0.76744 -1.07541 1.02759 -3.13437 -3.10415 0.04478 -0.02658 3.12235 -1.89734 0.26109 2.35221 2.21688 -1.90786 0.18325 0.14855 2.30698 -1.88509 1.11956 -1.00039 -3.08361 -2.99172 1.17152 -0.91171 -0.93164 -3.05159 1.14838 -1.00299 3.02638 1.02583 3.09083 0.83702 -1.16354 1.05089 -1.20293 3.07970 -1.25171 2.92120 0.83996 2.82806 0.71779 -1.36345 0.77315 -1.33712 2.86483 0.77940 -1.30947 2.85905 2.96202 0.87316 -1.24151 -1.25445 2.93988 0.82520 -1.05519 1.78015 3.00189 -0.44595 0.97145 -2.47639 1.87990 -1.35686 -2.32809 0.71834 -0.21931 2.82712 -0.57450 2.59372 -2.63559 0.53264 1.55079 -1.56417 0.58293 -2.56620 2.80783 -0.34130 -1.44281 1.69125 -2.85637 0.36209 -0.75208 2.46638 1.37675 -1.68797 -3.12066 1.07161 -1.02139 1.06353 -1.02739 -3.12039 -1.06659 3.12567 1.03268 -2.95379 0.29531 0.49327 -2.54081 3.12232 -0.14616 -0.33795 2.67675 -3.13079 -0.02914 -0.01810 3.08355 0.16339 -3.03406 -3.05378 0.03195 3.05825 -0.07797 -0.00368 -3.13991 3.04899 -0.05051 -0.08472 3.09897 -2.94692 0.25110 0.31208 -2.77308 0.04582 -3.10310 -3.13706 -0.00279 3.11567 -0.03860 -0.08072 3.04819 -0.01885 3.13457 3.11734 -0.01243 -3.13693 0.00208 0.01698 -3.12719 0.01211 -3.12683 -3.14128 0.00296</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000026 0.000004 0.002522 0.000453</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.084437e-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">6-311+G(d,p)</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">897</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">864</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">864</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1372</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">897</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3795.2474298080</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0806048398</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">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">C22H23N2O9(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">0.2252064 0.0993943 0.0958415</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 864 RedAO= T EigKep= 1.50D-06 NBF= 864</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 856 1.00D-06 EigRej= 8.95D-07 NBFU= 856</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 890 889 889 890 890 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="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">-1639.44847349798</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.44847349780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000181</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">-1639.44847350</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.632969135256e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.145481454223e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.387221446091e+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=  1415577600 LenX=  1413951480 LenY=  1413145974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    56.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     57 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">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">17354 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 1415577600 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 760000000 NMat= 168 IRICut= 420 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 0 Test12= 8.89D-14 1.00D-09 XBig12= 3.88D+02 1.15D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 168 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 1 Test12= 8.89D-14 1.00D-09 XBig12= 7.29D+01 1.47D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 2 Test12= 8.89D-14 1.00D-09 XBig12= 6.83D-01 1.03D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 3 Test12= 8.89D-14 1.00D-09 XBig12= 3.68D-03 4.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 4 Test12= 8.89D-14 1.00D-09 XBig12= 1.08D-05 2.13D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">159 vectors produced by pass 5 Test12= 8.89D-14 1.00D-09 XBig12= 2.12D-08 7.76D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 6 Test12= 8.89D-14 1.00D-09 XBig12= 3.03D-11 3.26D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 8.89D-14 1.00D-09 XBig12= 3.99D-14 1.75D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1076 with 171 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 446.08 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">502.052 52.729 448.200 37.624 -17.717 387.981</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">503.027 58.842 511.505 45.541 -26.197 443.203</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT271368.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  7 19:30:48 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-19.16253 -19.12983 -19.12641 -19.12339 -19.10853 -19.10727 -19.10500 -19.08178 -19.07685 -14.33008 -14.29713 -10.29171 -10.27284 -10.26073 -10.24122 -10.23431 -10.23244 -10.23237 -10.22905 -10.20717 -10.20202 -10.18440 -10.17806 -10.17595 -10.17021 -10.17001 -10.16972 -10.16886 -10.16299 -10.15943 -10.15696 -10.15219 -10.14328 -1.09763 -1.04861 -1.04559 -1.04035 -1.03269 -1.03044 -1.00762 -1.00359 -0.99061 -0.91461 -0.91101 -0.85754 -0.83600 -0.81199 -0.77764 -0.74987 -0.74204 -0.72599 -0.71773 -0.69995 -0.69325 -0.66348 -0.64387 -0.62797 -0.62447 -0.61518 -0.60117 -0.58594 -0.57320 -0.56841 -0.55065 -0.54731 -0.53533 -0.51789 -0.50987 -0.50666 -0.49503 -0.48449 -0.48250 -0.47537 -0.46985 -0.46407 -0.45607 -0.45371 -0.44855 -0.44044 -0.43920 -0.43571 -0.43009 -0.42578 -0.42312 -0.41645 -0.41161 -0.40807 -0.40301 -0.39875 -0.39560 -0.39324 -0.38852 -0.38439 -0.37897 -0.37166 -0.36936 -0.36905 -0.36516 -0.36013 -0.35463 -0.35393 -0.34402 -0.34352 -0.34185 -0.33664 -0.33066 -0.32648 -0.31851 -0.30163 -0.28507 -0.28414 -0.28002 -0.27083 -0.26322 -0.25543 -0.25386 -0.24728 -0.22108 -0.21743 -0.20224 -0.19060</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="735">-0.05368 -0.04376 -0.01973 0.00009 0.01039 0.01502 0.01663 0.02220 0.02595 0.03172 0.03458 0.04154 0.04490 0.04766 0.05001 0.05390 0.05939 0.06144 0.06276 0.06800 0.07016 0.07233 0.07551 0.07941 0.08007 0.08411 0.08686 0.08983 0.09474 0.09572 0.10395 0.10632 0.10986 0.11085 0.11643 0.11775 0.12194 0.12427 0.12549 0.12917 0.13090 0.13241 0.13940 0.14063 0.14194 0.14645 0.14880 0.15148 0.15534 0.15643 0.15846 0.16214 0.16452 0.16746 0.16935 0.17172 0.17351 0.17608 0.17899 0.18260 0.18350 0.18516 0.18705 0.18977 0.19139 0.19484 0.19635 0.19700 0.20085 0.20235 0.20260 0.20715 0.20782 0.20964 0.21369 0.21434 0.21771 0.22078 0.22382 0.22531 0.22771 0.22855 0.23065 0.23227 0.23322 0.23562 0.23929 0.24180 0.24466 0.24620 0.24812 0.24852 0.25117 0.25415 0.25573 0.25713 0.25960 0.26191 0.26476 0.26675 0.27087 0.27337 0.27445 0.27509 0.27764 0.28048 0.28720 0.28794 0.28973 0.29111 0.29469 0.29604 0.29716 0.30169 0.30292 0.30391 0.30781 0.30984 0.31051 0.31305 0.31532 0.31914 0.32333 0.32467 0.32582 0.32875 0.33349 0.33465 0.33612 0.33926 0.34138 0.34785 0.34952 0.35105 0.35141 0.35513 0.35643 0.35957 0.36221 0.36558 0.36780 0.36998 0.37186 0.37411 0.37542 0.38154 0.38533 0.38714 0.39014 0.39184 0.39635 0.39714 0.40141 0.40280 0.40759 0.40854 0.40935 0.41170 0.41517 0.41854 0.42198 0.42848 0.43519 0.43550 0.43867 0.44374 0.45077 0.45239 0.45552 0.45772 0.45938 0.46266 0.46745 0.47021 0.48212 0.48549 0.48771 0.49452 0.49634 0.50338 0.50436 0.50839 0.51331 0.51516 0.52953 0.53186 0.54167 0.54247 0.54860 0.55409 0.55741 0.55953 0.56722 0.56999 0.57355 0.57649 0.57856 0.58428 0.58762 0.59509 0.60158 0.60736 0.61028 0.61343 0.61766 0.62180 0.62683 0.63288 0.63734 0.63820 0.64381 0.64662 0.65177 0.65985 0.66064 0.66749 0.67552 0.67806 0.68152 0.68210 0.68607 0.69363 0.69773 0.70136 0.70301 0.71023 0.71178 0.71522 0.72073 0.72735 0.72876 0.73266 0.73827 0.73994 0.74487 0.74679 0.74889 0.75269 0.75492 0.75992 0.76344 0.76894 0.77243 0.77694 0.78554 0.79080 0.79398 0.79439 0.79608 0.80412 0.80910 0.81074 0.81491 0.82287 0.82423 0.82680 0.83011 0.84057 0.84243 0.84650 0.85672 0.85879 0.86174 0.86531 0.87184 0.88625 0.89001 0.89683 0.90180 0.90928 0.91159 0.91479 0.93633 0.94073 0.95218 0.95851 0.96182 0.96658 0.96850 0.97827 0.98227 0.99013 0.99446 1.00304 1.01269 1.01878 1.02099 1.03870 1.04409 1.05566 1.05841 1.06231 1.07090 1.08367 1.09018 1.09304 1.09687 1.10341 1.10597 1.11525 1.11663 1.12399 1.12971 1.13723 1.14346 1.15003 1.15220 1.16718 1.16946 1.18183 1.18306 1.19061 1.19248 1.19648 1.20248 1.21111 1.21365 1.21508 1.21855 1.22772 1.23247 1.23787 1.24475 1.24598 1.25302 1.26161 1.27051 1.27601 1.27942 1.28794 1.28897 1.29042 1.29705 1.30522 1.30798 1.31626 1.32172 1.32588 1.33074 1.33250 1.34401 1.34889 1.35915 1.36307 1.37170 1.37993 1.38723 1.39677 1.40907 1.41054 1.41904 1.42520 1.43436 1.44561 1.44760 1.45543 1.46422 1.48237 1.48604 1.48847 1.49879 1.50388 1.50766 1.51386 1.51694 1.51965 1.52522 1.53214 1.53485 1.54645 1.55476 1.55786 1.56044 1.56767 1.57224 1.57395 1.57986 1.58277 1.59058 1.59324 1.59789 1.61169 1.61514 1.61879 1.63057 1.63419 1.63829 1.64091 1.64598 1.65118 1.65323 1.65919 1.66289 1.66723 1.67180 1.67891 1.68373 1.69570 1.70408 1.70814 1.71407 1.71657 1.72022 1.72639 1.73006 1.73222 1.73534 1.74604 1.74956 1.75790 1.76125 1.76186 1.77621 1.78168 1.79358 1.79733 1.80491 1.81336 1.81591 1.82104 1.83671 1.84165 1.85078 1.85540 1.86168 1.87417 1.87685 1.88347 1.88608 1.89216 1.89614 1.90438 1.92121 1.92569 1.92869 1.93717 1.93791 1.94474 1.95195 1.95451 1.96566 1.96609 1.97068 1.97857 1.98393 1.98601 1.99167 2.00043 2.00769 2.01015 2.02568 2.03586 2.04212 2.04726 2.05465 2.06104 2.07020 2.07593 2.08709 2.09557 2.10310 2.11662 2.12969 2.13241 2.13889 2.14329 2.15017 2.16146 2.17108 2.18088 2.18690 2.19217 2.20357 2.21637 2.21909 2.22204 2.23537 2.23856 2.25531 2.26430 2.27152 2.27850 2.28511 2.28921 2.29189 2.30932 2.31466 2.32544 2.34246 2.36230 2.37010 2.37399 2.38009 2.38187 2.39938 2.40680 2.41915 2.42820 2.43596 2.45496 2.46177 2.46467 2.48558 2.49522 2.50115 2.51632 2.52947 2.54271 2.54641 2.55860 2.56812 2.57760 2.59076 2.59390 2.61374 2.62766 2.63819 2.64756 2.65872 2.65969 2.66948 2.68487 2.69420 2.70271 2.70935 2.71930 2.72416 2.72727 2.73585 2.74280 2.74746 2.75691 2.76082 2.77051 2.77974 2.78520 2.79560 2.80136 2.80530 2.81542 2.81609 2.81680 2.82665 2.83498 2.84688 2.85733 2.86280 2.86762 2.87527 2.88162 2.88638 2.89884 2.90236 2.90738 2.91259 2.91854 2.92820 2.92933 2.93431 2.94295 2.94687 2.97311 2.97462 2.99012 2.99445 3.00911 3.01841 3.03366 3.04260 3.05186 3.06427 3.07754 3.08094 3.08748 3.10651 3.11241 3.11786 3.12513 3.12883 3.13595 3.14179 3.14898 3.16118 3.16881 3.17258 3.18181 3.19309 3.19468 3.20228 3.21083 3.21656 3.22436 3.22784 3.23618 3.24426 3.25545 3.26261 3.26589 3.27209 3.27917 3.30831 3.30961 3.31997 3.32510 3.33623 3.34454 3.35003 3.35949 3.37367 3.38202 3.39324 3.40944 3.42306 3.45232 3.46413 3.47406 3.50138 3.50864 3.51484 3.54064 3.56402 3.57549 3.58553 3.60825 3.62185 3.62691 3.63890 3.64908 3.67331 3.71295 3.72471 3.75445 3.75793 3.78301 3.79760 3.81469 3.83556 3.84824 3.85656 3.86763 3.86856 3.87722 3.87944 3.89733 3.92331 3.92593 3.93444 3.93929 3.95983 3.97262 3.98308 4.06193 4.07810 4.10056 4.14088 4.16202 4.17253 4.20947 4.21225 4.23160 4.24186 4.26159 4.30669 4.32028 4.33185 4.36135 4.41636 4.44134 4.55066 4.57968 4.79751 4.86854 4.90309 4.94267 5.00112 5.04483 5.06066 5.06665 5.12887 5.15224 5.17597 5.17765 5.21334 5.23309 5.25355 5.29477 5.34574 5.37930 5.46368 5.49094 5.51107 5.52828 5.54919 5.67424 5.68970 5.72181 5.75467 5.78005 5.81131 5.81985 5.83450 5.85445 23.60807 23.70578 23.79049 23.82511 23.83881 23.85676 23.87792 23.89814 23.90606 23.94486 23.95095 23.97003 23.98929 24.00012 24.00381 24.01002 24.01909 24.06382 24.06469 24.11308 24.13657 24.19872 35.59751 35.66911 49.97830 49.99581 49.99737 50.00070 50.01773 50.04132 50.05237 50.08884 50.09821</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="56">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="56">-0.321856 -0.236911 -0.329775 -0.355437 -0.297714 -0.471253 -0.361315 -0.412374 -0.520237 0.210459 -0.506662 -0.143266 -0.683207 0.136235 -0.532036 -0.650822 0.453883 -0.153619 0.126628 -0.293124 0.078755 -0.790512 -0.059166 1.200192 -0.631170 0.451660 -0.219185 -0.222964 -0.310870 0.135466 0.490274 -0.486554 -0.294948 0.169459 0.181837 0.193052 0.252428 0.176380 0.173961 0.181123 0.297669 0.274435 0.284166 0.147557 0.149404 0.167235 0.150811 0.160561 0.145354 0.171650 0.417005 0.156595 0.153891 0.309421 0.359018 0.328413</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.024187 0.037525 -0.045610 -0.355437 0.119291 -0.471253 -0.361315 -0.083962 -0.520237 0.210459 0.161777 0.026194 -0.501370 0.329287 -0.532036 -0.398394 0.453883 -0.153619 0.126628 -0.293124 0.078755 -0.790512 -0.059166 1.200192 -0.099706 0.451660 -0.071627 0.244485 0.166695 0.135466 0.490274 -0.329959 -0.141058</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">5.23880461e-01 2.56235715e-01 3.72981419e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.02051871e+02 5.27294185e+01 4.48199842e+02 3.76242450e+01 -1.77173568e+01 3.87981372e+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">-8.7332 -0.0009 -0.0004 0.0002 7.7749 14.4084 22.6130 31.3983 40.5282</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="162">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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               <formula convention="iupac:inchi"
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                  <scalar dataType="xsd:string">7-Nov-2024</scalar>
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H23N2O9)]</scalar>
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a35"
                        x3="0.984436"
                        y3="-2.509537"
                        z3="0.808825">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="0.993781"
                        y3="0.412029"
                        z3="1.568608">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.579637"
                        y3="1.210077"
                        z3="-0.181951">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a38"
                        x3="3.24458"
                        y3="-2.629393"
                        z3="-1.058505">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a39"
                        x3="3.070544"
                        y3="-3.583924"
                        z3="0.42198">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="4.545242"
                        y3="-2.62166"
                        z3="0.146863">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="1.5041"
                        y3="-1.215404"
                        z3="3.113785">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.602635"
                        y3="-3.38646"
                        z3="0.108757">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="3.252038"
                        y3="-2.462579"
                        z3="2.371034">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="4.828582"
                        y3="0.163444"
                        z3="1.720124">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="0.196415"
                        y3="3.804971"
                        z3="2.014616">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="0.469529"
                        y3="3.057188"
                        z3="0.43578">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.045261"
                        y3="3.934864"
                        z3="0.749706">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.281151"
                        y3="2.702047"
                        z3="3.627333">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.651773"
                        y3="2.848998"
                        z3="2.50632">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.175168"
                        y3="1.260776"
                        z3="3.143395">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.46068"
                        y3="-1.908461"
                        z3="-0.894404">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="5.803378"
                        y3="2.173001"
                        z3="0.634543">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="4.937294"
                        y3="2.9446"
                        z3="-1.568568">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.865297"
                        y3="2.248757"
                        z3="-0.587961">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.353398"
                        y3="1.494435"
                        z3="-1.179637">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="2.305352"
                        y3="1.189584"
                        z3="-3.162984">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a11 a54" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
               </bondArray>
               <formula concise="C22H23N2O9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">436.24339999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,28,30,32-33H,23H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,28,29,32,27,33,21,30,26,18,24,13,12,16,23,22,14,19,20,31,17,15,11,10,8,6,7,1,4,5,9,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,26.1,27.1,29.1,31.1/rA:56nOOOO1OO1O1OO1NNCCCCCCC3C3C3C3C3C3C3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1s12s13;s2s12;s10s12;s3s13;s13;s4s15s18;s5s15;s17;s7s16;s6s18;s20s22;s17;s21s23;s21;s10;s10;s8s26;s9s11s24;s27;s30s32;s12;s13;s14;s16;s25;s25;s25;s1;s2;s3;s27;s28;s28;s28;s29;s29;s29;s5;s32;s33;s11;s11;s8;/rC:.5628,-1.094,2.9145;-1.3487,-2.7177,.7592;3.1746,-1.5297,2.135;-1.0969,-1.3043,-2.2506;-3.5281,-2.2322,-.6152;1.3917,-.0604,-2.8939;-3.0744,2.415,.0516;3.0208,1.8486,-2.893;-5.4821,-.8137,-1.0911;-.8422,2.0188,1.7015;-5.4079,1.4257,-.8297;-.9625,-.3946,1.19;1.2799,-1.4846,.5764;.5256,-.5762,1.5706;-1.4358,-1.4256,.1512;-1.2291,1.0439,.6858;2.819,-1.451,.7316;.8475,-1.154,-.844;-.5325,-1.3278,-1.1418;-2.8734,-1.1593,-.2514;3.3869,-.1639,.1659;-2.6512,1.256,.1373;1.6684,-.3678,-1.6838;-3.4431,.1036,-.2683;3.4611,-2.6469,.0104;2.8662,.2761,-1.0667;4.4381,.514,.7744;-.2901,3.2689,1.193;-1.793,2.2207,2.7886;3.4599,1.3986,-1.6928;-4.837,.2207,-.7558;4.9878,1.641,.156;4.5115,2.0803,-1.0713;-1.5525,-.5635,2.0943;.9844,-2.5095,.8088;.9938,.412,1.5686;-.5796,1.2101,-.182;3.2446,-2.6294,-1.0585;3.0705,-3.5839,.422;4.5452,-2.6217,.1469;1.5041,-1.2154,3.1138;-1.6026,-3.3865,.1088;3.252,-2.4626,2.371;4.8286,.1634,1.7201;.1964,3.805,2.0146;.4695,3.0572,.4358;-1.0453,3.9349,.7497;-1.2812,2.702,3.6273;-2.6518,2.849,2.5063;-2.1752,1.2608,3.1434;-4.4607,-1.9085,-.8944;5.8034,2.173,.6345;4.9373,2.9446,-1.5686;-4.8653,2.2488,-.588;-6.3534,1.4944,-1.1796;2.3054,1.1896,-3.163;</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">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=25/2</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=1,6=200,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Wavefunction oxytetracycline CONF6 octanol</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="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</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">6-311+G(d,p)</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">897</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">864</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">864</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1372</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">897</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3795.2474298080</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0806048398</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">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">C22H23N2O9(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">0.2252064 0.0993943 0.0958415</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 864 RedAO= T EigKep= 1.50D-06 NBF= 864</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 856 1.00D-06 EigRej= 8.95D-07 NBFU= 856</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 890 889 889 890 890 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="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">-1639.44847349782</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1639.44847350</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">1.632969134929e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.145481454047e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.387221444660e+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=  1415577600 LenX=  1413951480 LenY=  1413145974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1880.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  7 19:38:03 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-19.16253 -19.12983 -19.12641 -19.12339 -19.10853 -19.10727 -19.10500 -19.08178 -19.07685 -14.33008 -14.29713 -10.29171 -10.27284 -10.26073 -10.24122 -10.23431 -10.23244 -10.23237 -10.22905 -10.20717 -10.20202 -10.18440 -10.17806 -10.17595 -10.17021 -10.17001 -10.16972 -10.16886 -10.16299 -10.15943 -10.15696 -10.15219 -10.14328 -1.09763 -1.04861 -1.04559 -1.04035 -1.03269 -1.03044 -1.00762 -1.00359 -0.99061 -0.91461 -0.91101 -0.85754 -0.83600 -0.81199 -0.77764 -0.74987 -0.74204 -0.72599 -0.71773 -0.69995 -0.69325 -0.66348 -0.64387 -0.62797 -0.62447 -0.61518 -0.60117 -0.58594 -0.57320 -0.56841 -0.55065 -0.54731 -0.53533 -0.51789 -0.50987 -0.50666 -0.49503 -0.48449 -0.48250 -0.47537 -0.46985 -0.46407 -0.45607 -0.45371 -0.44855 -0.44044 -0.43920 -0.43571 -0.43009 -0.42578 -0.42312 -0.41645 -0.41161 -0.40807 -0.40301 -0.39875 -0.39560 -0.39324 -0.38852 -0.38439 -0.37897 -0.37166 -0.36936 -0.36905 -0.36516 -0.36013 -0.35463 -0.35393 -0.34402 -0.34352 -0.34185 -0.33664 -0.33066 -0.32648 -0.31851 -0.30163 -0.28507 -0.28414 -0.28002 -0.27083 -0.26322 -0.25543 -0.25386 -0.24728 -0.22108 -0.21743 -0.20224 -0.19060</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="735">-0.05368 -0.04376 -0.01973 0.00009 0.01039 0.01502 0.01663 0.02220 0.02595 0.03172 0.03458 0.04154 0.04490 0.04766 0.05001 0.05390 0.05939 0.06144 0.06276 0.06800 0.07016 0.07233 0.07551 0.07941 0.08007 0.08411 0.08686 0.08983 0.09474 0.09572 0.10395 0.10632 0.10986 0.11085 0.11643 0.11775 0.12194 0.12427 0.12549 0.12917 0.13090 0.13241 0.13940 0.14063 0.14194 0.14645 0.14880 0.15148 0.15534 0.15643 0.15846 0.16214 0.16452 0.16746 0.16935 0.17172 0.17351 0.17608 0.17899 0.18260 0.18350 0.18516 0.18705 0.18977 0.19139 0.19484 0.19635 0.19700 0.20085 0.20235 0.20260 0.20715 0.20782 0.20964 0.21369 0.21434 0.21771 0.22078 0.22382 0.22531 0.22771 0.22855 0.23065 0.23227 0.23322 0.23562 0.23929 0.24180 0.24466 0.24620 0.24812 0.24852 0.25117 0.25415 0.25573 0.25713 0.25960 0.26191 0.26476 0.26675 0.27087 0.27337 0.27445 0.27509 0.27764 0.28048 0.28720 0.28794 0.28973 0.29111 0.29469 0.29604 0.29716 0.30169 0.30292 0.30391 0.30781 0.30984 0.31051 0.31305 0.31532 0.31914 0.32333 0.32467 0.32582 0.32875 0.33349 0.33465 0.33612 0.33926 0.34138 0.34785 0.34952 0.35105 0.35141 0.35513 0.35643 0.35957 0.36221 0.36558 0.36780 0.36998 0.37186 0.37411 0.37542 0.38154 0.38533 0.38714 0.39014 0.39184 0.39635 0.39714 0.40141 0.40280 0.40759 0.40854 0.40935 0.41170 0.41517 0.41854 0.42198 0.42848 0.43519 0.43550 0.43867 0.44374 0.45077 0.45239 0.45552 0.45772 0.45938 0.46266 0.46745 0.47021 0.48212 0.48549 0.48771 0.49452 0.49634 0.50338 0.50436 0.50839 0.51331 0.51516 0.52953 0.53186 0.54167 0.54247 0.54860 0.55409 0.55741 0.55953 0.56722 0.56999 0.57355 0.57649 0.57856 0.58428 0.58762 0.59509 0.60158 0.60736 0.61028 0.61343 0.61766 0.62180 0.62683 0.63288 0.63734 0.63820 0.64381 0.64662 0.65177 0.65985 0.66064 0.66749 0.67552 0.67806 0.68152 0.68210 0.68607 0.69363 0.69773 0.70136 0.70301 0.71023 0.71178 0.71522 0.72073 0.72735 0.72876 0.73266 0.73827 0.73994 0.74487 0.74679 0.74889 0.75269 0.75492 0.75992 0.76344 0.76894 0.77243 0.77694 0.78554 0.79080 0.79398 0.79439 0.79608 0.80412 0.80910 0.81074 0.81491 0.82287 0.82423 0.82680 0.83011 0.84057 0.84243 0.84650 0.85672 0.85879 0.86174 0.86531 0.87184 0.88625 0.89001 0.89683 0.90180 0.90928 0.91159 0.91479 0.93633 0.94073 0.95218 0.95851 0.96182 0.96658 0.96850 0.97827 0.98227 0.99013 0.99446 1.00304 1.01269 1.01878 1.02099 1.03870 1.04409 1.05566 1.05841 1.06231 1.07090 1.08367 1.09018 1.09304 1.09687 1.10341 1.10597 1.11525 1.11663 1.12399 1.12971 1.13723 1.14346 1.15003 1.15220 1.16718 1.16946 1.18183 1.18306 1.19061 1.19248 1.19648 1.20248 1.21111 1.21365 1.21508 1.21855 1.22772 1.23247 1.23787 1.24475 1.24598 1.25302 1.26161 1.27051 1.27601 1.27942 1.28794 1.28897 1.29042 1.29705 1.30522 1.30798 1.31626 1.32172 1.32588 1.33074 1.33250 1.34401 1.34889 1.35915 1.36307 1.37170 1.37993 1.38723 1.39677 1.40907 1.41054 1.41904 1.42520 1.43436 1.44561 1.44760 1.45543 1.46422 1.48237 1.48604 1.48847 1.49879 1.50388 1.50766 1.51386 1.51694 1.51965 1.52522 1.53214 1.53485 1.54645 1.55476 1.55786 1.56044 1.56767 1.57224 1.57395 1.57986 1.58277 1.59058 1.59324 1.59789 1.61169 1.61514 1.61879 1.63057 1.63419 1.63829 1.64091 1.64598 1.65118 1.65323 1.65919 1.66289 1.66723 1.67180 1.67891 1.68373 1.69570 1.70408 1.70814 1.71407 1.71657 1.72022 1.72639 1.73006 1.73222 1.73534 1.74604 1.74956 1.75790 1.76125 1.76186 1.77621 1.78168 1.79358 1.79733 1.80491 1.81336 1.81591 1.82104 1.83671 1.84165 1.85078 1.85540 1.86168 1.87417 1.87685 1.88347 1.88608 1.89216 1.89614 1.90438 1.92121 1.92569 1.92869 1.93717 1.93791 1.94474 1.95195 1.95451 1.96566 1.96609 1.97068 1.97857 1.98393 1.98601 1.99167 2.00043 2.00769 2.01015 2.02568 2.03586 2.04212 2.04726 2.05465 2.06104 2.07020 2.07593 2.08709 2.09557 2.10310 2.11662 2.12969 2.13241 2.13889 2.14329 2.15017 2.16146 2.17108 2.18088 2.18690 2.19217 2.20357 2.21637 2.21909 2.22204 2.23537 2.23856 2.25531 2.26430 2.27152 2.27850 2.28511 2.28921 2.29189 2.30932 2.31466 2.32544 2.34246 2.36230 2.37010 2.37399 2.38009 2.38187 2.39938 2.40680 2.41915 2.42820 2.43596 2.45496 2.46177 2.46467 2.48558 2.49522 2.50115 2.51632 2.52947 2.54271 2.54641 2.55860 2.56812 2.57760 2.59076 2.59390 2.61374 2.62766 2.63819 2.64756 2.65872 2.65969 2.66948 2.68487 2.69420 2.70271 2.70935 2.71930 2.72416 2.72727 2.73585 2.74280 2.74746 2.75691 2.76082 2.77051 2.77974 2.78520 2.79560 2.80136 2.80530 2.81542 2.81609 2.81680 2.82665 2.83498 2.84688 2.85733 2.86280 2.86762 2.87527 2.88162 2.88638 2.89884 2.90236 2.90738 2.91259 2.91854 2.92820 2.92933 2.93431 2.94295 2.94687 2.97311 2.97462 2.99012 2.99445 3.00911 3.01841 3.03366 3.04260 3.05186 3.06427 3.07754 3.08094 3.08748 3.10651 3.11241 3.11786 3.12513 3.12883 3.13595 3.14179 3.14898 3.16118 3.16881 3.17258 3.18181 3.19309 3.19468 3.20228 3.21083 3.21656 3.22436 3.22784 3.23618 3.24426 3.25545 3.26261 3.26589 3.27209 3.27917 3.30831 3.30961 3.31997 3.32510 3.33623 3.34454 3.35003 3.35949 3.37367 3.38202 3.39324 3.40944 3.42306 3.45232 3.46413 3.47406 3.50138 3.50864 3.51484 3.54064 3.56402 3.57549 3.58553 3.60825 3.62185 3.62691 3.63890 3.64908 3.67331 3.71295 3.72471 3.75445 3.75793 3.78301 3.79760 3.81469 3.83556 3.84824 3.85656 3.86763 3.86856 3.87722 3.87944 3.89733 3.92331 3.92593 3.93444 3.93929 3.95983 3.97262 3.98308 4.06193 4.07810 4.10056 4.14088 4.16202 4.17253 4.20947 4.21225 4.23160 4.24186 4.26159 4.30669 4.32028 4.33185 4.36135 4.41636 4.44134 4.55066 4.57968 4.79751 4.86854 4.90309 4.94267 5.00112 5.04483 5.06066 5.06665 5.12887 5.15224 5.17597 5.17765 5.21334 5.23309 5.25355 5.29477 5.34574 5.37930 5.46368 5.49094 5.51107 5.52828 5.54919 5.67424 5.68970 5.72181 5.75467 5.78005 5.81131 5.81985 5.83450 5.85445 23.60807 23.70578 23.79049 23.82511 23.83881 23.85676 23.87792 23.89814 23.90606 23.94486 23.95095 23.97003 23.98929 24.00012 24.00381 24.01002 24.01909 24.06382 24.06469 24.11308 24.13657 24.19872 35.59751 35.66911 49.97830 49.99581 49.99737 50.00070 50.01773 50.04132 50.05237 50.08884 50.09821</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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.321856 -0.236911 -0.329775 -0.355437 -0.297714 -0.471253 -0.361315 -0.412374 -0.520237 0.210459 -0.506662 -0.143265 -0.683207 0.136235 -0.532036 -0.650822 0.453883 -0.153619 0.126628 -0.293124 0.078755 -0.790512 -0.059166 1.200192 -0.631170 0.451660 -0.219185 -0.222964 -0.310870 0.135466 0.490274 -0.486554 -0.294948 0.169459 0.181837 0.193052 0.252428 0.176380 0.173961 0.181123 0.297669 0.274435 0.284166 0.147557 0.149404 0.167235 0.150811 0.160561 0.145354 0.171650 0.417005 0.156595 0.153891 0.309421 0.359018 0.328413</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">1.3316 0.6513 9.4802</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.5954</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-211.8179 -197.7157 -243.4962</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-24.5234 11.3696 -1.4612</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8587 19.9609 -25.8196 -24.5234 11.3696 -1.4612</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.9636 -64.5048 92.3369 26.6839 58.8085 65.3873 -36.1729 10.5302 25.1100 23.9418</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10516.8880 -3285.8152 -3167.4577 -584.6661 254.7716 -53.9053 -20.7213 173.2959 -5.7341 -2178.7331 -2351.7809 -1072.3741 -129.5958 141.5407 -161.6673</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a11 a54" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
               </bondArray>
               <formula concise="C22H23N2O9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">436.24339999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,28,30,32-33H,23H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,28,29,32,27,33,21,30,26,18,24,13,12,16,23,22,14,19,20,31,17,15,11,10,8,6,7,1,4,5,9,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,26.1,27.1,29.1,31.1/rA:56nOOOO1OO1O1OO1NNCCCCCCC3C3C3C3C3C3C3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1s12s13;s2s12;s10s12;s3s13;s13;s4s15s18;s5s15;s17;s7s16;s6s18;s20s22;s17;s21s23;s21;s10;s10;s8s26;s9s11s24;s27;s30s32;s12;s13;s14;s16;s25;s25;s25;s1;s2;s3;s27;s28;s28;s28;s29;s29;s29;s5;s32;s33;s11;s11;s8;/rC:.5628,-1.094,2.9145;-1.3487,-2.7177,.7592;3.1746,-1.5297,2.135;-1.0969,-1.3043,-2.2506;-3.5281,-2.2322,-.6152;1.3917,-.0604,-2.8939;-3.0744,2.415,.0516;3.0208,1.8486,-2.893;-5.4821,-.8137,-1.0911;-.8422,2.0188,1.7015;-5.4079,1.4257,-.8297;-.9625,-.3946,1.19;1.2799,-1.4846,.5764;.5256,-.5762,1.5706;-1.4358,-1.4256,.1512;-1.2291,1.0439,.6858;2.819,-1.451,.7316;.8475,-1.154,-.844;-.5325,-1.3278,-1.1418;-2.8734,-1.1593,-.2514;3.3869,-.1639,.1659;-2.6512,1.256,.1373;1.6684,-.3678,-1.6838;-3.4431,.1036,-.2683;3.4611,-2.6469,.0104;2.8662,.2761,-1.0667;4.4381,.514,.7744;-.2901,3.2689,1.193;-1.793,2.2207,2.7886;3.4599,1.3986,-1.6928;-4.837,.2207,-.7558;4.9878,1.641,.156;4.5115,2.0803,-1.0713;-1.5525,-.5635,2.0943;.9844,-2.5095,.8088;.9938,.412,1.5686;-.5796,1.2101,-.182;3.2446,-2.6294,-1.0585;3.0705,-3.5839,.422;4.5452,-2.6217,.1469;1.5041,-1.2154,3.1138;-1.6026,-3.3865,.1088;3.252,-2.4626,2.371;4.8286,.1634,1.7201;.1964,3.805,2.0146;.4695,3.0572,.4358;-1.0453,3.9349,.7497;-1.2812,2.702,3.6273;-2.6518,2.849,2.5063;-2.1752,1.2608,3.1434;-4.4607,-1.9085,-.8944;5.8034,2.173,.6345;4.9373,2.9446,-1.5686;-4.8653,2.2488,-.588;-6.3534,1.4944,-1.1796;2.3054,1.1896,-3.163;</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">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=25/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=2,108=10/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/41=10,42=1,48=1,70=2/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2/1</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">Electronic spectrum oxytetracycline CONF6 octanol</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="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</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">6-311+G(d,p)</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">897</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">864</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">864</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1372</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">897</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3795.2474298080</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0806048398</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">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">C22H23N2O9(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">0.2252064 0.0993943 0.0958415</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 864 RedAO= T EigKep= 1.50D-06 NBF= 864</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 856 1.00D-06 EigRej= 8.95D-07 NBFU= 856</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 890 889 889 890 890 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="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">-1639.44847349781</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1639.44847350</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">1.632969134930e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.145481454047e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.387221444660e+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=  1415577600 LenX=  1413951480 LenY=  1413145974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l914">
                  <module cmlx:templateRef="l914_excitations">
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">1</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">3.0467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">406.95</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.70138</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1639.33651037</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">2</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">3.1947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">388.09</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.68518</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">3</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">3.4910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">355.15</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.2741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">118</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14372</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.26324</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.62557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">4</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">3.5541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">348.85</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">118</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19248</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">118</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14846</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.43157</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.39305</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.24909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">5</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">3.6999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">335.10</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">118</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19809</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">118</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14081</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.45545</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.37632</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.22047</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.16992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">6</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">3.7533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">330.33</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.20129</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.65731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">7</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.0766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">304.14</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11200</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.68195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">8</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.1045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">302.07</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">118</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.60983</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">118</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16065</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.27901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">9</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.1590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">298.11</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">118</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.18846</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">118</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.59232</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.24033</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">10</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.1645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">297.71</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12592</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.65505</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14125</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT82697.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  8 01:25:31 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-19.16253 -19.12983 -19.12641 -19.12339 -19.10853 -19.10727 -19.10500 -19.08178 -19.07685 -14.33008 -14.29713 -10.29171 -10.27284 -10.26073 -10.24122 -10.23431 -10.23244 -10.23237 -10.22905 -10.20717 -10.20202 -10.18440 -10.17806 -10.17595 -10.17021 -10.17001 -10.16972 -10.16886 -10.16299 -10.15943 -10.15696 -10.15219 -10.14328 -1.09763 -1.04861 -1.04559 -1.04035 -1.03269 -1.03044 -1.00762 -1.00359 -0.99061 -0.91461 -0.91101 -0.85754 -0.83600 -0.81199 -0.77764 -0.74987 -0.74204 -0.72599 -0.71773 -0.69995 -0.69325 -0.66348 -0.64387 -0.62797 -0.62447 -0.61518 -0.60117 -0.58594 -0.57320 -0.56841 -0.55065 -0.54731 -0.53533 -0.51789 -0.50987 -0.50666 -0.49503 -0.48449 -0.48250 -0.47537 -0.46985 -0.46407 -0.45607 -0.45371 -0.44855 -0.44044 -0.43920 -0.43571 -0.43009 -0.42578 -0.42312 -0.41645 -0.41161 -0.40807 -0.40301 -0.39875 -0.39560 -0.39324 -0.38852 -0.38439 -0.37897 -0.37166 -0.36936 -0.36905 -0.36516 -0.36013 -0.35463 -0.35393 -0.34402 -0.34352 -0.34185 -0.33664 -0.33066 -0.32648 -0.31851 -0.30163 -0.28507 -0.28414 -0.28002 -0.27083 -0.26322 -0.25543 -0.25386 -0.24728 -0.22108 -0.21743 -0.20224 -0.19060</array>
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50.09821</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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.321856 -0.236911 -0.329775 -0.355437 -0.297714 -0.471253 -0.361315 -0.412374 -0.520237 0.210459 -0.506662 -0.143266 -0.683207 0.136235 -0.532036 -0.650822 0.453883 -0.153619 0.126628 -0.293124 0.078755 -0.790512 -0.059166 1.200192 -0.631170 0.451660 -0.219185 -0.222964 -0.310870 0.135466 0.490274 -0.486554 -0.294948 0.169459 0.181837 0.193052 0.252428 0.176380 0.173961 0.181123 0.297669 0.274435 0.284166 0.147557 0.149404 0.167235 0.150811 0.160561 0.145354 0.171650 0.417005 0.156595 0.153891 0.309421 0.359018 0.328413</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">1.3316 0.6513 9.4802</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.5954</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-211.8179 -197.7157 -243.4962</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-24.5234 11.3696 -1.4612</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8587 19.9609 -25.8196 -24.5234 11.3696 -1.4612</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.9636 -64.5048 92.3369 26.6839 58.8085 65.3873 -36.1729 10.5302 25.1100 23.9418</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10516.8880 -3285.8152 -3167.4577 -584.6661 254.7716 -53.9053 -20.7213 173.2959 -5.7341 -2178.7331 -2351.7809 -1072.3741 -129.5958 141.5407 -161.6673</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="121">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-HAMILTON12</scalar>
                           <formula concise="C 22.0 H 23.0 N 2.0 O 9.0" formalCharge="0">
                              <atomArray count="22.0 23.0 2.0 9.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">APULGAR</scalar>
                           <scalar dataType="xsd:date">2024-11-08T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum oxytetracycline CONF6 octanol</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">-1</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-1639.4484735</scalar>
                           <scalar dataType="xsd:string">RMSD=4.734e-09</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C22H23N2O9)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.6975086846</scalar>
                           <scalar dataType="xsd:string">1.6271864971</scalar>
                           <scalar dataType="xsd:string">2.6150529555</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.4184902794</scalar>
                           <scalar dataType="xsd:string">2.7406935447</scalar>
                           <scalar dataType="xsd:string">0.3307229011</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.2332939289</scalar>
                           <scalar dataType="xsd:string">2.0204172833</scalar>
                           <scalar dataType="xsd:string">1.5981430245</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.2640113724</scalar>
                           <scalar dataType="xsd:string">0.8052970761</scalar>
                           <scalar dataType="xsd:string">-2.3803714878</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.6438811831</scalar>
                           <scalar dataType="xsd:string">1.9172273405</scalar>
                           <scalar dataType="xsd:string">-0.7847189538</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.2468193795</scalar>
                           <scalar dataType="xsd:string">-0.4304118823</scalar>
                           <scalar dataType="xsd:string">-2.9489174382</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.9042615594</scalar>
                           <scalar dataType="xsd:string">-2.5021910157</scalar>
                           <scalar dataType="xsd:string">0.6878827349</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.9733463609</scalar>
                           <scalar dataType="xsd:string">-2.2356524861</scalar>
                           <scalar dataType="xsd:string">-2.7072033342</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.5430145907</scalar>
                           <scalar dataType="xsd:string">0.3539630979</scalar>
                           <scalar dataType="xsd:string">-0.8633124701</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.605724131</scalar>
                           <scalar dataType="xsd:string">-1.7129973407</scalar>
                           <scalar dataType="xsd:string">2.0863455013</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.3340098101</scalar>
                           <scalar dataType="xsd:string">-1.7928893922</scalar>
                           <scalar dataType="xsd:string">-0.2029993329</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.8843102241</scalar>
                           <scalar dataType="xsd:string">0.5563342152</scalar>
                           <scalar dataType="xsd:string">1.1519594126</scalar>
                        </list>
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                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.2576074373</scalar>
                           <scalar dataType="xsd:string">1.6070144761</scalar>
                           <scalar dataType="xsd:string">0.2027272792</scalar>
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                           <atom elementType="C" id="a14"/>
                           <scalar dataType="xsd:string">0</scalar>
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                           <scalar dataType="xsd:string">0.867909498</scalar>
                           <scalar dataType="xsd:string">1.3937366365</scalar>
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                           <atom elementType="C" id="a15"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.4708884114</scalar>
                           <scalar dataType="xsd:string">1.3557766745</scalar>
                           <scalar dataType="xsd:string">-0.0240070762</scalar>
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.290116"
                        y3="3.268906"
                        z3="1.193048">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.793024"
                        y3="2.220688"
                        z3="2.788614">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a30"
                        x3="3.459913"
                        y3="1.398596"
                        z3="-1.692806">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.836987"
                        y3="0.22066"
                        z3="-0.755782">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a32"
                        x3="4.987757"
                        y3="1.640992"
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                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a33"
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                        z3="-1.07127">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.55249"
                        y3="-0.563511"
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a35"
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                        y3="-2.509537"
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                  </atom>
                  <atom elementType="H"
                        id="a36"
                        x3="0.993781"
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                  </atom>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.579637"
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                        z3="-0.181951">
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                  </atom>
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                        id="a38"
                        x3="3.24458"
                        y3="-2.629393"
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                  </atom>
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                        id="a39"
                        x3="3.070544"
                        y3="-3.583924"
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                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="4.545242"
                        y3="-2.62166"
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                  </atom>
                  <atom elementType="H"
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                        x3="1.5041"
                        y3="-1.215404"
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                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.602635"
                        y3="-3.38646"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="3.252038"
                        y3="-2.462579"
                        z3="2.371034">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="4.828582"
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                  </atom>
                  <atom elementType="H"
                        id="a45"
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                        z3="2.014616">
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                  </atom>
                  <atom elementType="H"
                        id="a46"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.045261"
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.281151"
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                  </atom>
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                        id="a49"
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                  </atom>
                  <atom elementType="H"
                        id="a50"
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                        z3="3.143395">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.46068"
                        y3="-1.908461"
                        z3="-0.894404">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="5.803378"
                        y3="2.173001"
                        z3="0.634543">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="4.937294"
                        y3="2.9446"
                        z3="-1.568568">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.865297"
                        y3="2.248757"
                        z3="-0.587961">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.353398"
                        y3="1.494435"
                        z3="-1.179637">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="2.305352"
                        y3="1.189584"
                        z3="-3.162984">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a41" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a42" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a43" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a30" order="S"/>
                  <bond atomRefs2="a8 a56" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a55" order="S"/>
                  <bond atomRefs2="a11 a54" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
                  <bond atomRefs2="a25 a39" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a32 a52" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a53" order="S"/>
               </bondArray>
               <formula concise="C22H23N2O9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">436.24339999999967</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H23N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,28,30,32-33H,23H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,28,29,32,27,33,21,30,26,18,24,13,12,16,23,22,14,19,20,31,17,15,11,10,8,6,7,1,4,5,9,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,18.3,19.3,20.3,26.1,27.1,29.1,31.1/rA:56nOOOO1OO1O1OO1NNCCCCCCC3C3C3C3C3C3C3CC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s1s12s13;s2s12;s10s12;s3s13;s13;s4s15s18;s5s15;s17;s7s16;s6s18;s20s22;s17;s21s23;s21;s10;s10;s8s26;s9s11s24;s27;s30s32;s12;s13;s14;s16;s25;s25;s25;s1;s2;s3;s27;s28;s28;s28;s29;s29;s29;s5;s32;s33;s11;s11;s8;/rC:.5628,-1.094,2.9145;-1.3487,-2.7177,.7592;3.1746,-1.5297,2.135;-1.0969,-1.3043,-2.2506;-3.5281,-2.2322,-.6152;1.3917,-.0604,-2.8939;-3.0744,2.415,.0516;3.0208,1.8486,-2.893;-5.4821,-.8137,-1.0911;-.8422,2.0188,1.7015;-5.4079,1.4257,-.8297;-.9625,-.3946,1.19;1.2799,-1.4846,.5764;.5256,-.5762,1.5706;-1.4358,-1.4256,.1512;-1.2291,1.0439,.6858;2.819,-1.451,.7316;.8475,-1.154,-.844;-.5325,-1.3278,-1.1418;-2.8734,-1.1593,-.2514;3.3869,-.1639,.1659;-2.6512,1.256,.1373;1.6684,-.3678,-1.6838;-3.4431,.1036,-.2683;3.4611,-2.6469,.0104;2.8662,.2761,-1.0667;4.4381,.514,.7744;-.2901,3.2689,1.193;-1.793,2.2207,2.7886;3.4599,1.3986,-1.6928;-4.837,.2207,-.7558;4.9878,1.641,.156;4.5115,2.0803,-1.0713;-1.5525,-.5635,2.0943;.9844,-2.5095,.8088;.9938,.412,1.5686;-.5796,1.2101,-.182;3.2446,-2.6294,-1.0585;3.0705,-3.5839,.422;4.5452,-2.6217,.1469;1.5041,-1.2154,3.1138;-1.6026,-3.3865,.1088;3.252,-2.4626,2.371;4.8286,.1634,1.7201;.1964,3.805,2.0146;.4695,3.0572,.4358;-1.0453,3.9349,.7497;-1.2812,2.702,3.6273;-2.6518,2.849,2.5063;-2.1752,1.2608,3.1434;-4.4607,-1.9085,-.8944;5.8034,2.173,.6345;4.9373,2.9446,-1.5686;-4.8653,2.2488,-.588;-6.3534,1.4944,-1.1796;2.3054,1.1896,-3.163;</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">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=25/2</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">Single Point oxytetracycline CONF6 octanol</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="56">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="56">0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="56">5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</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">6-311+G(3df,2p)</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">1692</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">1494</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1494</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2167</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1692</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3795.2474298080</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">56</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">56</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0806048398</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">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">C22H23N2O9(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">0.2252064 0.0993943 0.0958415</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1494 RedAO= T EigKep= 1.09D-06 NBF= 1494</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1483 1.00D-06 EigRej= 9.78D-07 NBFU= 1483</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1651 1648 1651 1651 1651 MxSgAt= 56 MxSgA2= 56.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="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">-1639.45536075739</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.54979326284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094432505441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.54981843600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025173161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.55023040750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000411971501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.55031701750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086610003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.55032321095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006193452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.55032394655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000735595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.55032402201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.55032402788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.55032402884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.55032402902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.55032402949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000464</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">-1639.55032403</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.632473426042e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.145502156392e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.387822326460e+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=  1415577600 LenX=  1409823088 LenY=  1406958532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT97035.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Nov  8 08:00:46 2024</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-19.16071 -19.12914 -19.12561 -19.12234 -19.10682 -19.10530 -19.10471 -19.08031 -19.07531 -14.32807 -14.29671 -10.28815 -10.26952 -10.25730 -10.23841 -10.23130 -10.23004 -10.22932 -10.22659 -10.20516 -10.19978 -10.18129 -10.17595 -10.17374 -10.16844 -10.16793 -10.16783 -10.16734 -10.16073 -10.15741 -10.15504 -10.15048 -10.14071 -1.09321 -1.04435 -1.04206 -1.03610 -1.02942 -1.02729 -1.00391 -1.00111 -0.98671 -0.91261 -0.90835 -0.85498 -0.83330 -0.80934 -0.77501 -0.74754 -0.73966 -0.72360 -0.71561 -0.69792 -0.69221 -0.66126 -0.64139 -0.62572 -0.62221 -0.61264 -0.59864 -0.58372 -0.57090 -0.56599 -0.54834 -0.54467 -0.53266 -0.51538 -0.50760 -0.50471 -0.49282 -0.48251 -0.48098 -0.47332 -0.46776 -0.46239 -0.45400 -0.45171 -0.44708 -0.43902 -0.43765 -0.43401 -0.42849 -0.42423 -0.42131 -0.41463 -0.41031 -0.40681 -0.40146 -0.39751 -0.39421 -0.39184 -0.38737 -0.38299 -0.37759 -0.37027 -0.36861 -0.36787 -0.36390 -0.35894 -0.35378 -0.35282 -0.34279 -0.34220 -0.34046 -0.33512 -0.32949 -0.32586 -0.31723 -0.30065 -0.28401 -0.28279 -0.27885 -0.26998 -0.26208 -0.25407 -0.25252 -0.24632 -0.22021 -0.21617 -0.20222 -0.18954</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1362">-0.05172 -0.04272 -0.01831 0.00069 0.00938 0.01531 0.01546 0.02147 0.02530 0.03044 0.03337 0.04076 0.04382 0.04640 0.04916 0.05257 0.05857 0.06022 0.06157 0.06679 0.06894 0.07095 0.07456 0.07786 0.07969 0.08313 0.08548 0.08886 0.09281 0.09389 0.10194 0.10560 0.10812 0.11037 0.11490 0.11710 0.11987 0.12183 0.12294 0.12728 0.12975 0.13072 0.13693 0.13870 0.14007 0.14570 0.14620 0.14999 0.15251 0.15400 0.15596 0.16083 0.16137 0.16410 0.16677 0.16868 0.17076 0.17253 0.17691 0.17784 0.18106 0.18205 0.18499 0.18669 0.18821 0.18993 0.19175 0.19316 0.19744 0.19798 0.20010 0.20342 0.20408 0.20645 0.20842 0.21014 0.21363 0.21656 0.21958 0.22131 0.22357 0.22426 0.22659 0.22710 0.22917 0.23039 0.23319 0.23702 0.23881 0.24168 0.24175 0.24436 0.24652 0.24828 0.25131 0.25222 0.25547 0.25712 0.25977 0.26080 0.26479 0.26642 0.26816 0.26901 0.27249 0.27557 0.27837 0.28093 0.28263 0.28544 0.28609 0.29035 0.29128 0.29401 0.29663 0.29845 0.30113 0.30173 0.30471 0.30549 0.30881 0.31078 0.31258 0.31697 0.31801 0.31918 0.32457 0.32587 0.32698 0.32815 0.33161 0.33596 0.33823 0.34031 0.34204 0.34321 0.34546 0.34770 0.35001 0.35307 0.35427 0.35562 0.35938 0.36098 0.36495 0.36657 0.36727 0.37413 0.37686 0.37792 0.38082 0.38236 0.38284 0.38680 0.38923 0.39175 0.39451 0.39657 0.39974 0.40076 0.40432 0.40859 0.40939 0.41144 0.41636 0.41891 0.41995 0.42144 0.42430 0.42814 0.43105 0.43192 0.43583 0.43792 0.44155 0.44429 0.44491 0.44739 0.45014 0.45436 0.45945 0.46110 0.46514 0.46676 0.47067 0.47286 0.47466 0.48114 0.48342 0.48890 0.48978 0.49342 0.49532 0.50109 0.50308 0.50739 0.50897 0.51271 0.51295 0.51791 0.52129 0.52404 0.52885 0.53393 0.53543 0.53884 0.54203 0.54707 0.54924 0.55331 0.55550 0.55804 0.55926 0.56472 0.56663 0.56825 0.57305 0.57451 0.57686 0.57742 0.58117 0.58445 0.58970 0.59360 0.59557 0.59929 0.60182 0.60804 0.60959 0.61058 0.61334 0.61511 0.61989 0.62068 0.62696 0.62842 0.62955 0.63109 0.63245 0.63659 0.63937 0.64176 0.64846 0.65047 0.65311 0.65758 0.66010 0.66701 0.66938 0.67273 0.67318 0.67561 0.67621 0.68478 0.68654 0.68876 0.69132 0.69774 0.69971 0.70141 0.70756 0.70910 0.71403 0.71695 0.71741 0.71942 0.72308 0.72583 0.73056 0.73294 0.73338 0.73914 0.74008 0.74353 0.75117 0.75211 0.75511 0.75715 0.76000 0.76278 0.76733 0.76806 0.77445 0.77832 0.78125 0.78469 0.78690 0.79150 0.79332 0.79453 0.79965 0.80245 0.80811 0.81414 0.81656 0.82102 0.82306 0.82836 0.83340 0.83550 0.83797 0.84021 0.84776 0.84864 0.85627 0.85868 0.86045 0.87289 0.87504 0.87940 0.88227 0.89050 0.89481 0.89987 0.90398 0.90748 0.90826 0.91616 0.91651 0.91839 0.92182 0.92731 0.93299 0.93640 0.93790 0.94384 0.94607 0.95171 0.95310 0.95851 0.96230 0.96386 0.97044 0.97520 0.98631 0.98866 0.99090 0.99633 1.00279 1.00380 1.00963 1.01629 1.02128 1.02498 1.02808 1.03118 1.03345 1.03503 1.04296 1.04605 1.05306 1.05964 1.06307 1.06462 1.06862 1.07509 1.07644 1.07810 1.08407 1.08567 1.08989 1.09098 1.09434 1.10086 1.10223 1.10906 1.11205 1.11731 1.11819 1.12209 1.12779 1.12951 1.13014 1.13240 1.13615 1.13889 1.14430 1.14609 1.14954 1.15269 1.15842 1.16093 1.16424 1.16767 1.16937 1.17403 1.17870 1.18030 1.18379 1.18674 1.18960 1.19276 1.19561 1.20222 1.20264 1.20448 1.20523 1.20900 1.21371 1.21488 1.21813 1.22342 1.22670 1.23042 1.23306 1.23562 1.24004 1.24363 1.24492 1.24689 1.24851 1.25640 1.25805 1.25939 1.26501 1.26966 1.27306 1.27845 1.28083 1.28625 1.28823 1.29149 1.29687 1.30223 1.30552 1.31066 1.31527 1.31567 1.31749 1.31867 1.32353 1.32638 1.33270 1.33378 1.33786 1.34020 1.34381 1.34888 1.35224 1.35836 1.35923 1.36542 1.37035 1.37160 1.37262 1.37658 1.37780 1.38068 1.38528 1.39138 1.39746 1.39811 1.40400 1.40436 1.40961 1.41171 1.41768 1.42100 1.42608 1.42918 1.43477 1.43544 1.44215 1.44257 1.45138 1.45323 1.45688 1.46406 1.46515 1.46756 1.46862 1.47680 1.47969 1.48391 1.48689 1.48848 1.49078 1.49265 1.49896 1.50288 1.50707 1.50921 1.51187 1.51855 1.52100 1.52310 1.52633 1.53266 1.53500 1.53876 1.54080 1.54835 1.55282 1.55775 1.55961 1.56090 1.56631 1.57277 1.57563 1.57934 1.58091 1.58115 1.58997 1.59067 1.59314 1.59632 1.60389 1.61077 1.61267 1.61709 1.62424 1.62987 1.63064 1.63576 1.64193 1.64721 1.65371 1.65636 1.66327 1.66692 1.67518 1.68023 1.68219 1.68995 1.69267 1.69922 1.70084 1.70924 1.71596 1.71847 1.72061 1.73095 1.73480 1.73737 1.74441 1.74821 1.75575 1.75980 1.76466 1.77266 1.78107 1.78515 1.79160 1.79681 1.79953 1.80637 1.80778 1.81210 1.81942 1.82439 1.82726 1.83689 1.83733 1.84866 1.84977 1.85682 1.86598 1.86825 1.88437 1.88947 1.89048 1.89530 1.89873 1.90369 1.91447 1.92045 1.92305 1.92700 1.93189 1.93757 1.94202 1.94797 1.95207 1.95384 1.96240 1.97184 1.97746 1.97946 1.98548 1.98610 1.99769 2.00000 2.00357 2.01021 2.01601 2.02485 2.02932 2.03461 2.03513 2.03909 2.04926 2.05572 2.06100 2.06678 2.06904 2.07545 2.08267 2.09108 2.09431 2.09813 2.10686 2.10890 2.11961 2.12237 2.12501 2.13202 2.14012 2.14826 2.15413 2.16156 2.16426 2.16612 2.17690 2.18579 2.19149 2.19791 2.20574 2.20959 2.21329 2.21589 2.22244 2.22682 2.23416 2.24551 2.24978 2.25775 2.26734 2.27580 2.28283 2.28886 2.29386 2.29836 2.30554 2.31783 2.32157 2.32752 2.34016 2.34419 2.35073 2.35953 2.36592 2.36772 2.37382 2.39345 2.39539 2.39992 2.40903 2.41297 2.42276 2.43543 2.44297 2.45186 2.45481 2.46209 2.46571 2.47478 2.48809 2.48867 2.49094 2.49429 2.50124 2.50973 2.51702 2.52909 2.53896 2.54723 2.54876 2.56516 2.57038 2.58169 2.59488 2.60729 2.60900 2.61909 2.62869 2.63887 2.65721 2.66738 2.67728 2.68212 2.69391 2.70435 2.71601 2.72760 2.73699 2.74113 2.74420 2.75278 2.76093 2.77783 2.78338 2.79599 2.80122 2.80564 2.82200 2.83210 2.83356 2.83869 2.84551 2.85549 2.86475 2.86820 2.87061 2.87776 2.88511 2.89916 2.90947 2.91227 2.91502 2.91788 2.92438 2.92709 2.93781 2.94501 2.94861 2.95187 2.95605 2.96092 2.96667 2.97182 2.98097 2.98546 2.99547 2.99893 3.00466 3.00770 3.01001 3.02038 3.02579 3.03823 3.04009 3.04592 3.05582 3.06158 3.06522 3.06908 3.07349 3.08645 3.09189 3.09543 3.10814 3.11091 3.11619 3.12300 3.12801 3.13124 3.13521 3.13818 3.14934 3.15452 3.15958 3.17061 3.17617 3.18175 3.18221 3.19529 3.19756 3.20410 3.21585 3.21844 3.22506 3.22769 3.23062 3.24093 3.24342 3.24843 3.25608 3.26372 3.26925 3.27270 3.27591 3.28423 3.28669 3.29145 3.29504 3.29795 3.30456 3.30856 3.31763 3.32014 3.32531 3.32886 3.33183 3.33813 3.34728 3.35245 3.35819 3.36447 3.36677 3.37207 3.37403 3.38068 3.38616 3.39175 3.39694 3.40012 3.40359 3.41369 3.41797 3.42336 3.42938 3.42959 3.44051 3.44655 3.44979 3.45182 3.46013 3.46839 3.47340 3.47526 3.48154 3.48269 3.48825 3.48869 3.50185 3.50477 3.50899 3.51783 3.52521 3.52876 3.53188 3.53917 3.54549 3.54812 3.55358 3.55553 3.56366 3.57208 3.57744 3.58150 3.58462 3.58764 3.59318 3.59655 3.60429 3.61261 3.61905 3.62623 3.62967 3.63307 3.64077 3.64462 3.65146 3.65245 3.65995 3.66819 3.67247 3.67913 3.68790 3.69422 3.69958 3.70666 3.71009 3.71436 3.72203 3.73255 3.73552 3.74101 3.74370 3.75257 3.75740 3.76300 3.76972 3.77910 3.78210 3.78729 3.79512 3.80148 3.80814 3.81517 3.81936 3.82313 3.83222 3.83274 3.84395 3.85070 3.85365 3.86170 3.86471 3.87214 3.87572 3.88834 3.88965 3.89681 3.90189 3.90901 3.91434 3.92195 3.93412 3.93623 3.94675 3.95368 3.96244 3.96883 3.97483 3.98100 3.99351 3.99890 4.00765 4.01295 4.01637 4.03246 4.03786 4.04476 4.05167 4.06042 4.06751 4.06882 4.07451 4.08388 4.09128 4.09505 4.10679 4.11116 4.11710 4.12653 4.12902 4.13497 4.14421 4.15525 4.15933 4.16597 4.17423 4.17836 4.18717 4.20642 4.21189 4.21330 4.22283 4.23230 4.23605 4.24243 4.25150 4.25920 4.26734 4.28022 4.28782 4.30116 4.30817 4.31223 4.31606 4.32334 4.32532 4.33588 4.33921 4.34459 4.35086 4.35291 4.35990 4.36823 4.37256 4.37773 4.37846 4.38353 4.38519 4.39402 4.40535 4.40836 4.40974 4.41618 4.42257 4.42679 4.43260 4.43549 4.44629 4.45609 4.45814 4.46210 4.47331 4.48017 4.48836 4.49783 4.50136 4.50420 4.51162 4.52291 4.53041 4.53574 4.55350 4.56262 4.57247 4.57810 4.58399 4.58616 4.59812 4.59892 4.61534 4.61907 4.62912 4.63237 4.64200 4.65052 4.65801 4.66622 4.68185 4.68591 4.69255 4.71035 4.71246 4.72791 4.73407 4.74453 4.75424 4.76285 4.77019 4.78348 4.79538 4.80454 4.81844 4.83591 4.84383 4.84774 4.85382 4.86618 4.87241 4.87459 4.88491 4.90598 4.91824 4.93350 4.93888 4.95022 4.96487 4.96686 4.98929 4.99724 5.01117 5.01952 5.02966 5.04135 5.06726 5.06981 5.07365 5.08894 5.11530 5.14011 5.15214 5.15926 5.17396 5.17976 5.18389 5.18802 5.21332 5.22877 5.23728 5.24994 5.25813 5.25908 5.28222 5.29397 5.29424 5.31066 5.31534 5.32271 5.33047 5.33985 5.35132 5.35179 5.37359 5.38593 5.39239 5.40844 5.42464 5.45493 5.46537 5.47870 5.48109 5.49701 5.50611 5.51428 5.52003 5.52109 5.53271 5.53938 5.54289 5.55611 5.56168 5.56769 5.57857 5.58207 5.58814 5.59545 5.59662 5.60197 5.61557 5.61882 5.62379 5.63336 5.65107 5.66207 5.66531 5.67107 5.67927 5.68846 5.70248 5.71640 5.72115 5.72778 5.74095 5.75481 5.77514 5.78017 5.78091 5.79121 5.80522 5.81518 5.82030 5.82213 5.83437 5.83588 5.84668 5.86426 5.86710 5.87755 5.88507 5.89324 5.90544 5.90852 5.92420 5.93326 5.93741 5.95264 5.95873 5.96950 5.97858 5.98465 5.99384 6.00003 6.01365 6.03268 6.04286 6.06449 6.07247 6.09071 6.09900 6.11574 6.16273 6.18797 6.22149 6.29777 6.31690 6.32503 6.36898 6.41356 6.43468 6.47912 6.53230 6.56174 6.57611 6.59740 6.62040 6.73709 6.79063 6.83385 6.86065 6.91537 6.92322 6.97680 7.02271 7.04068 7.04881 7.12294 7.16960 7.18898 7.20260 7.21501 7.22734 7.23121 7.24463 7.25696 7.27505 7.28524 7.29470 7.31313 7.33203 7.34227 7.35329 7.35599 7.36259 7.37486 7.38335 7.39033 7.39399 7.40283 7.41759 7.42469 7.43568 7.44763 7.46984 7.47275 7.48708 7.50892 7.51837 7.52547 7.54474 7.55257 7.56329 7.58826 7.60799 7.61559 7.63360 7.65316 7.66553 7.67027 7.67618 7.68599 7.69805 7.70511 7.71695 7.72590 7.73064 7.73657 7.74520 7.76774 7.77805 7.80093 7.80261 7.82569 7.83535 7.85968 7.87208 7.87852 7.89345 7.90209 7.91624 7.92384 7.94956 7.96877 7.98680 7.99224 8.00069 8.01853 8.02582 8.03326 8.04722 8.07005 8.07850 8.08009 8.10004 8.11159 8.13523 8.14074 8.15143 8.17210 8.18250 8.18430 8.21091 8.23761 8.26553 8.30717 8.33446 8.34968 8.35664 8.39506 8.41711 8.42295 8.47202 8.50182 8.54361 8.54902 8.61553 8.65009 8.66285 8.68697 8.74342 8.75638 8.80914 8.82289 8.90423 8.93483 9.10977 9.19817 9.25981 9.42536 10.24852 10.52763 10.66152 10.69565 10.80810 10.87169 11.09827 11.25605 11.33531 11.37230 14.42051 14.42568 14.43051 14.47269 14.47668 14.48674 14.50193 14.50483 14.51171 14.52791 14.53514 14.54287 14.54994 14.55545 14.56188 14.56676 14.57526 14.58302 14.58937 14.59391 14.59787 14.61214 14.62655 14.63109 14.66420 14.67891 14.70559 14.80822 14.81155 14.85339 14.85935 14.87577 14.87714 14.88680 14.91443 14.93715 15.07377 15.11258 15.12161 15.12445 15.14209 15.15944 15.17057 15.17948 15.18822 24.18026 24.40727 24.42408 24.42729 24.45859 24.52016 24.55305 24.57757 24.59475 24.62047 24.65132 24.71402 24.97475 25.00968 25.05940 25.13706 25.14377 25.35020 25.41089 25.47105 25.49175 25.78984 36.14446 36.17815 50.28216 50.31803 50.33206 50.37111 50.39813 50.40135 50.42845 50.45859 50.48981</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="56">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="56">O O O O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="56">-0.852745 -0.840265 -0.879620 -0.920511 -0.881409 -1.016635 -0.924666 -0.897267 -0.989752 -0.316617 -0.850942 -0.498364 -0.780841 1.183284 0.729504 0.123437 0.578552 0.549705 0.591619 0.499160 0.294982 -0.175043 0.480001 0.215523 -0.459880 0.292555 -0.335284 -0.202020 -0.307276 0.428325 0.883371 -0.174378 -0.486123 0.095514 0.133051 0.147374 0.214633 0.176528 0.172254 0.161153 0.319241 0.306142 0.299539 0.156160 0.147336 0.209135 0.143105 0.154112 0.146337 0.176653 0.466413 0.148989 0.152078 0.314789 0.261844 0.437240</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">1.2297 0.5939 9.4191</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.5176</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-211.7657 -197.2775 -242.1507</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-24.0445 11.1361 -1.6994</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2989 19.7871 -25.0860 -24.0445 11.1361 -1.6994</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-30.9973 -64.9260 90.3003 24.8596 57.3357 63.3176 -35.8334 9.9677 24.0505 23.6584</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10495.1904 -3282.0157 -3152.8949 -579.9231 251.2113 -49.8609 -23.5279 171.3299 -10.1689 -2178.6045 -2341.8608 -1068.4674 -130.2428 138.5670 -156.6647</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="1362">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="121">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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