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                  </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="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">18 13 22 7 18 32 10 18 45 7 8 11 7 9 12 14 15 28 16 17 29 19 20 21 13 30 13 31 33 34 35 36 37 38 39 40 41 42 43 44 46 47 48 49 50 51 52 53 54 23 24 25 55 26 56 27 57 27 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.6832 1.3637 1.3681 1.4201 1.3548 1.0088 1.4713 1.3346 1.0114 1.4025 1.5126 1.3884 1.4017 1.5126 1.3906 1.5288 1.5269 1.0912 1.5282 1.528 1.0909 1.5279 1.5275 1.5269 1.3854 1.0837 1.3854 1.0833 1.092 1.0911 1.0914 1.0913 1.091 1.0915 1.092 1.0914 1.0911 1.0917 1.0914 1.0914 1.0926 1.0928 1.0895 1.0917 1.0883 1.0913 1.0913 1.0883 1.0917 1.3899 1.3878 1.3875 1.0829 1.3873 1.083 1.3885 1.0825 1.3878 1.0824 1.0821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">13 7 7 18 10 10 18 7 7 8 7 7 9 3 3 5 5 5 5 14 14 15 6 6 6 16 16 17 4 4 4 19 19 20 5 5 13 6 6 13 2 2 11 8 8 8 33 33 34 8 8 8 36 36 37 9 9 9 39 39 40 9 9 9 42 42 43 1 1 3 10 10 10 46 46 47 10 10 10 49 49 50 10 10 10 52 52 53 2 2 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">22 18 32 32 18 45 45 8 11 11 9 12 12 5 6 6 14 15 28 15 28 28 16 17 29 17 29 29 19 20 21 20 21 21 13 30 30 13 31 31 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 3 4 4 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 23 24 24 25 55 55 26 56 56 27 57 57 27 58 58 26 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">121.428 125.9782 118.9881 115.0263 130.1383 113.9741 115.8853 122.1859 118.6631 119.1459 122.3306 118.9792 118.6901 119.3581 119.6498 120.9885 110.4274 111.8523 108.366 110.9257 107.6734 107.4244 110.7846 111.3473 108.5119 110.9947 107.3788 107.6569 105.0096 111.3154 111.3275 108.9609 109.0952 110.9204 120.5617 120.467 118.9706 120.1514 119.5997 120.2488 116.2662 123.021 120.6484 111.506 111.5203 110.5552 107.8066 107.6742 107.6007 110.2234 111.6571 112.0741 107.6205 107.2304 107.8249 111.8198 110.4309 111.551 107.4427 107.772 107.6298 111.8426 111.5796 110.3685 107.8175 107.456 107.5812 118.3021 126.0852 115.6127 111.5717 111.4275 110.2479 108.0983 107.6471 107.685 111.0019 111.6751 109.7607 108.2424 107.8684 108.1695 109.8194 111.5947 111.0253 108.1678 107.81 108.3004 122.4395 116.8127 120.6539 119.1605 120.8569 119.982 119.5331 119.7868 120.6775 120.7458 119.1952 120.0571 120.4462 119.3622 120.1909 119.4547 120.2369 120.3074</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="145">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">22 22 13 13 18 18 32 32 7 7 32 32 18 18 18 45 45 45 10 10 45 45 8 8 11 11 7 7 7 11 11 11 7 7 8 8 9 9 12 12 7 7 7 12 12 12 7 7 9 9 5 5 5 15 15 15 28 28 28 5 5 5 14 14 14 28 28 28 6 6 6 17 17 17 29 29 29 6 6 6 16 16 16 29 29 29 4 4 4 20 20 20 21 21 21 4 4 4 19 19 19 21 21 21 4 4 4 19 19 19 20 20 20 5 5 30 30 6 6 31 31 2 2 24 24 2 2 23 23 22 22 55 55 22 22 56 56 23 23 57 57 24 24 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">13 13 22 22 7 7 7 7 18 18 18 18 10 10 10 10 10 10 18 18 18 18 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 9 9 12 12 12 12 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 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="145">11 12 23 24 5 6 5 6 1 4 1 4 19 20 21 19 20 21 1 3 1 3 3 6 3 6 14 15 28 14 15 28 13 30 13 30 3 5 3 5 16 17 29 16 17 29 13 31 13 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 2 12 2 12 2 11 2 11 25 55 25 55 26 56 26 56 27 57 27 57 27 58 27 58 26 59 26 59 25 59 25 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="145">-149.9466 32.9595 43.2023 -140.3035 -94.5235 86.1601 84.432 -94.8844 179.8256 -0.2214 0.8339 -179.2132 178.7797 61.0225 -63.2975 -0.6486 -118.4058 117.2742 1.5984 -178.3503 -178.9822 1.069 1.9225 -178.7705 -178.9095 0.3975 110.032 -125.9129 -7.6781 -69.1321 54.923 173.1577 -0.4709 179.8608 178.7229 -0.9454 -0.466 -179.771 179.6075 0.3025 118.2456 -117.7129 0.6003 -61.8277 62.2139 -179.473 -0.9378 178.9812 179.133 -0.948 64.2845 -56.2924 -175.9623 -60.3023 179.1209 59.4509 -177.5803 61.8429 -57.8271 176.228 56.6649 -64.4287 -59.9966 -179.5597 59.3466 57.4336 -62.1295 176.7769 64.4732 -175.9426 -56.2986 -59.7697 59.8145 179.4585 -177.1911 -57.6068 62.0371 -64.5166 56.3496 175.9094 59.406 -179.7278 -60.168 176.6575 -62.4763 57.0835 60.6277 -60.3033 -179.8149 179.9718 59.0408 -60.4707 -58.798 -179.729 60.7595 54.9627 -65.9283 174.1159 -60.3783 178.7307 58.7749 179.5122 58.6212 -61.3346 -174.0482 66.0108 -54.9152 -58.6203 -178.5614 60.5126 61.4092 -58.5318 -179.4579 -177.3278 -0.1601 2.3454 179.5132 177.8493 0.8786 -2.0692 -179.0399 176.8749 -2.8433 0.5122 -179.206 -176.4393 2.9766 0.1214 179.5373 -0.5704 179.9246 179.1503 -0.3546 -0.7085 179.5953 179.8809 0.1847 -0.0057 -179.6526 179.495 -0.1519 0.6513 -179.7021 -179.655 -0.0084</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">821</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">794</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1242</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">821</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">2722.4798446167</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 794 RedAO= T EigKep= 1.34D-06 NBF= 794</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 790 1.00D-06 EigRej= 9.75D-07 NBFU= 790</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 50 out of a maximum of 321</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=""
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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">0.000166 0.000017 0.001730 0.000355</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">-5.729205e-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="60">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">18 13 22 7 18 32 10 18 45 7 8 11 7 9 12 14 15 28 16 17 29 19 20 21 13 30 13 31 33 34 35 36 37 38 39 40 41 42 43 44 46 47 48 49 50 51 52 53 54 23 24 25 55 26 56 27 57 27 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.7098 1.3845 1.3903 1.4348 1.3631 1.01 1.4892 1.3435 1.0131 1.4094 1.5215 1.3952 1.4088 1.5218 1.3964 1.5381 1.5379 1.0913 1.5378 1.5383 1.091 1.5363 1.5353 1.535 1.3897 1.0834 1.3905 1.0825 1.0943 1.0937 1.0943 1.0944 1.0941 1.0944 1.0943 1.0944 1.0941 1.0944 1.0934 1.0942 1.0945 1.0946 1.0918 1.0938 1.0897 1.0936 1.0937 1.0895 1.0938 1.3942 1.3909 1.3932 1.0836 1.3952 1.0838 1.3965 1.0845 1.3948 1.0844 1.0842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">13 7 7 18 10 10 18 7 7 8 7 7 9 3 3 5 5 5 5 14 14 15 6 6 6 16 16 17 4 4 4 19 19 20 5 5 13 6 6 13 2 2 11 8 8 8 33 33 34 8 8 8 36 36 37 9 9 9 39 39 40 9 9 9 42 42 43 1 1 3 10 10 10 46 46 47 10 10 10 49 49 50 10 10 10 52 52 53 2 2 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">22 18 32 32 18 45 45 8 11 11 9 12 12 5 6 6 14 15 28 15 28 28 16 17 29 17 29 29 19 20 21 20 21 21 13 30 30 13 31 31 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 3 4 4 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 23 24 24 25 55 55 26 56 56 27 57 57 27 58 58 26 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">119.6543 125.7074 118.8798 115.3782 131.3973 113.8673 114.669 121.8968 118.4384 119.6648 122.0432 118.6409 119.3123 119.2511 119.3501 121.3985 111.257 111.3835 107.7622 111.0803 107.5342 107.6179 111.2878 111.2546 107.8282 111.1442 107.5224 107.6007 104.95 110.7209 110.9277 109.3271 109.3047 111.3946 120.3405 120.9306 118.7288 120.0761 120.0366 119.8873 116.3606 122.479 121.0882 111.4119 111.2214 110.1717 108.072 107.8475 107.9816 110.2312 111.2391 111.3231 108.0537 107.8567 108.0045 111.4151 110.2047 111.1792 107.8594 107.9918 108.0581 111.3854 111.195 110.2081 108.0778 107.8556 107.9856 118.4994 126.4433 115.0573 111.1158 111.126 109.7737 108.5608 108.0897 108.0721 110.505 111.253 109.5418 108.5559 108.3803 108.5336 109.4875 111.2828 110.5021 108.5786 108.3395 108.5788 121.1367 117.5484 121.2188 119.0494 119.8905 121.0599 119.2092 119.3189 121.4719 120.4627 119.421 120.1148 120.3257 119.4933 120.1802 119.7313 120.1007 120.1679</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="144">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="144">22 22 13 13 18 18 32 32 7 7 32 32 18 18 18 45 45 45 10 10 45 45 8 8 11 11 7 7 7 11 11 11 7 7 8 8 9 9 12 12 7 7 7 12 12 12 7 7 9 9 5 5 5 15 15 15 28 28 28 5 5 5 14 14 14 28 28 28 6 6 6 17 17 17 29 29 29 6 6 6 16 16 16 29 29 29 4 4 4 20 20 20 21 21 21 4 4 4 19 19 19 21 21 21 4 4 4 19 19 19 20 20 20 5 5 30 30 6 6 31 31 2 2 24 24 2 2 23 23 22 22 55 55 22 22 56 56 23 23 57 57 24 24 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="144">2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="144">13 13 22 22 7 7 7 7 18 18 18 18 10 10 10 10 10 10 18 18 18 18 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 9 9 12 12 12 12 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 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="144">11 12 23 24 5 6 5 6 1 4 1 4 19 20 21 19 20 21 1 3 1 3 3 6 3 6 14 15 28 14 15 28 13 30 13 30 3 5 3 5 16 17 29 16 17 29 13 31 13 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 2 12 2 12 2 11 2 11 25 55 25 55 26 56 26 56 27 57 27 57 27 58 27 58 26 59 26 59 25 59 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="144">-152.1004 30.9612 53.4054 -130.1169 -93.9223 85.8873 83.8312 -96.3593 -179.7078 0.2815 2.4695 -177.5412 178.354 60.4977 -63.7122 1.5277 -116.3285 119.4616 3.6733 -176.315 -179.5206 0.4911 1.2203 -178.5851 -178.7795 1.415 117.9905 -117.4828 0.3405 -62.0097 62.517 -179.6596 -0.8113 179.2514 179.1888 -0.7485 -1.3013 178.504 179.3951 -0.7996 118.1955 -117.2671 0.5023 -62.5054 62.032 179.8013 -0.4277 179.7043 -179.7506 0.3814 64.4814 -56.1636 -175.8637 -60.2161 179.1389 59.4389 -177.7307 61.6243 -58.0757 176.4485 56.6075 -63.9031 -58.9255 -178.7664 60.723 58.5381 -61.3028 178.1866 63.5456 -176.7607 -56.9705 -61.0539 58.6398 178.43 -178.5762 -58.8825 60.9077 -64.9753 55.6408 175.3526 59.6429 -179.741 -60.0291 177.1177 -62.2662 57.4456 60.5702 -60.4291 -179.9217 179.3688 58.3695 -61.1231 -58.4594 -179.4587 61.0487 55.8112 -64.8531 175.15 -59.3373 179.9985 60.0015 179.7539 59.0896 -60.9073 -175.3389 64.6248 -56.0862 -60.0864 179.8773 59.1662 60.8355 -59.2008 -179.9118 -177.3787 -0.3945 2.56 179.5442 177.8266 1.03 -2.3053 -179.1018 176.8631 -3.3248 0.515 -179.6729 -176.5881 3.3723 -0.1135 179.8469 -0.4601 179.9884 179.7301 0.1786 -0.3477 179.9691 179.6928 0.0096 0.0093 -179.8436 179.5578 -0.2952 0.3996 -179.7475 -179.9193</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="144">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0715049233</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">C23H32N2OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.367265"
                                 y3="-0.310739"
                                 z3="-1.68823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.128598"
                                 y3="1.052239"
                                 z3="0.938761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.827436"
                                 y3="0.243254"
                                 z3="-1.417649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.828661"
                                 y3="-0.401024"
                                 z3="0.521962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.181951"
                                 y3="1.705488"
                                 z3="-0.373206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.317057"
                                 y3="-0.66253"
                                 z3="-0.688528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.554043"
                                 y3="0.428091"
                                 z3="-0.816775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.11048"
                                 y3="2.895326"
                                 z3="-0.473332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.05085"
                                 y3="-2.051621"
                                 z3="-1.160891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.820525"
                                 y3="-0.876491"
                                 z3="1.499164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.07524"
                                 y3="1.874455"
                                 z3="0.191226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.563856"
                                 y3="-0.464046"
                                 z3="-0.105438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.939169"
                                 y3="0.799293"
                                 z3="0.321577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.586145"
                                 y3="3.319392"
                                 z3="0.916347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.458432"
                                 y3="4.06493"
                                 z3="-1.207001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.905701"
                                 y3="-2.523306"
                                 z3="-2.255341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.085065"
                                 y3="-3.04338"
                                 z3="0.00105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.955432"
                                 y3="-0.159216"
                                 z3="-0.784387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.05717"
                                 y3="-0.981727"
                                 z3="2.818566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.353232"
                                 y3="-2.257589"
                                 z3="1.122461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.963368"
                                 y3="0.122997"
                                 z3="1.661624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.258882"
                                 y3="0.34811"
                                 z3="0.625241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.611733"
                                 y3="0.049576"
                                 z3="-0.685594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.092521"
                                 y3="0.000832"
                                 z3="1.678989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.806626"
                                 y3="-0.611847"
                                 z3="-0.930166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.290394"
                                 y3="-0.648407"
                                 z3="1.417961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.650058"
                                 y3="-0.963706"
                                 z3="0.11517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.989258"
                                 y3="2.59826"
                                 z3="-1.047907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.050935"
                                 y3="-2.016208"
                                 z3="-1.595259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.393716"
                                 y3="2.84918"
                                 z3="0.541646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.238523"
                                 y3="-1.303211"
                                 z3="0.013775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.936091"
                                 y3="0.435488"
                                 z3="-2.402031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.75667"
                                 y3="3.671081"
                                 z3="1.53334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.067789"
                                 y3="2.494404"
                                 z3="1.443571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.311334"
                                 y3="4.131646"
                                 z3="0.841842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.171893"
                                 y3="4.882553"
                                 z3="-1.322754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.121221"
                                 y3="3.777231"
                                 z3="-2.203926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.40202"
                                 y3="4.460998"
                                 z3="-0.664582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.92642"
                                 y3="-2.632363"
                                 z3="-1.882953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.592942"
                                 y3="-3.494867"
                                 z3="-2.641947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.929965"
                                 y3="-1.826087"
                                 z3="-3.094229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.900774"
                                 y3="-3.176249"
                                 z3="0.450822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.769414"
                                 y3="-2.717958"
                                 z3="0.786561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.421762"
                                 y3="-4.022279"
                                 z3="-0.344822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.909177"
                                 y3="-0.244151"
                                 z3="0.912841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.655783"
                                 y3="-0.01406"
                                 z3="3.128705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.22503"
                                 y3="-1.686052"
                                 z3="2.743268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.718329"
                                 y3="-1.333928"
                                 z3="3.609641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.536551"
                                 y3="-2.971268"
                                 z3="0.997547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.92527"
                                 y3="-2.229087"
                                 z3="0.197104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.005282"
                                 y3="-2.630114"
                                 z3="1.914279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.627284"
                                 y3="-0.201405"
                                 z3="2.464713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.551249"
                                 y3="0.21087"
                                 z3="0.750001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.583859"
                                 y3="1.113056"
                                 z3="1.921547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.969792"
                                 y3="0.330364"
                                 z3="-1.511267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.807256"
                                 y3="0.246953"
                                 z3="2.694325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.081392"
                                 y3="-0.845716"
                                 z3="-1.95073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.941573"
                                 y3="-0.912105"
                                 z3="2.241409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.582673"
                                 y3="-1.474417"
                                 z3="-0.085444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H32N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.32389999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/23C.2N.O.S.32H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;2;1;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/rA:59nS0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3673,-.3107,-1.6882;3.1286,1.0522,.9388;-1.8274,.2433,-1.4176;-2.8287,-.401,.522;-.182,1.7055,-.3732;.3171,-.6625,-.6885;-.554,.4281,-.8168;-1.1105,2.8953,-.4733;-.0508,-2.0516,-1.1609;-3.8205,-.8765,1.4992;1.0752,1.8745,.1912;1.5639,-.464,-.1054;1.9392,.7993,.3216;-1.5861,3.3194,.9163;-.4584,4.0649,-1.207;.9057,-2.5233,-2.2553;-.0851,-3.0434,.001;-2.9554,-.1592,-.7844;-3.0572,-.9817,2.8186;-4.3532,-2.2576,1.1225;-4.9634,.123,1.6616;4.2589,.3481,.6252;4.6117,.0496,-.6856;5.0925,.0008,1.679;5.8066,-.6118,-.9302;6.2904,-.6484,1.418;6.6501,-.9637,.1152;-1.9893,2.5983,-1.0479;-1.0509,-2.0162,-1.5953;1.3937,2.8492,.5416;2.2385,-1.3032,.0138;-1.9361,.4355,-2.402;-.7567,3.6711,1.5333;-2.0678,2.4944,1.4436;-2.3113,4.1316,.8418;-1.1719,4.8826,-1.3228;-.1212,3.7772,-2.2039;.402,4.461,-.6646;1.9264,-2.6324,-1.883;.5929,-3.4949,-2.6419;.93,-1.8261,-3.0942;.9008,-3.1762,.4508;-.7694,-2.718,.7866;-.4218,-4.0223,-.3448;-1.9092,-.2442,.9128;-2.6558,-.0141,3.1287;-2.225,-1.6861,2.7433;-3.7183,-1.3339,3.6096;-3.5366,-2.9713,.9975;-4.9253,-2.2291,.1971;-5.0053,-2.6301,1.9143;-5.6273,-.2014,2.4647;-5.5512,.2109,.75;-4.5839,1.1131,1.9215;3.9698,.3304,-1.5113;4.8073,.247,2.6943;6.0814,-.8457,-1.9507;6.9416,-.9121,2.2414;7.5827,-1.4744,-.0854;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2934874 0.0970900 0.0890412</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-88.78096 -19.17184 -14.34010 -14.33863 -10.28142 -10.24214 -10.24110 -10.21977 -10.20930 -10.18818 -10.18742 -10.17851 -10.17800 -10.17720 -10.17556 -10.17426 -10.17401 -10.17222 -10.17178 -10.17000 -10.15637 -10.15251 -10.15242 -10.15230 -10.15175 -10.14704 -10.14700 -7.86956 -5.83395 -5.82739 -5.82490 -1.09969 -0.99863 -0.92404 -0.87490 -0.86173 -0.82167 -0.80324 -0.79448 -0.76713 -0.75793 -0.74623 -0.73287 -0.70945 -0.68672 -0.68514 -0.68240 -0.68207 -0.65011 -0.64104 -0.62513 -0.61858 -0.60609 -0.58046 -0.55547 -0.55275 -0.54602 -0.54046 -0.52507 -0.51085 -0.50210 -0.48326 -0.47047 -0.45509 -0.45236 -0.44871 -0.44652 -0.44109 -0.43284 -0.43075 -0.43042 -0.42338 -0.42167 -0.41534 -0.40970 -0.40536 -0.40166 -0.39193 -0.38438 -0.38373 -0.38205 -0.37753 -0.37211 -0.37091 -0.36216 -0.36172 -0.35905 -0.35574 -0.35233 -0.34586 -0.34465 -0.33899 -0.33444 -0.32815 -0.32704 -0.32389 -0.31954 -0.26675 -0.26187 -0.25656 -0.24900 -0.23012 -0.21813 -0.21013</array>
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                  <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">5.8854 -0.5565 3.3599</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.7997</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-197.4561 -169.9994 -171.1886</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.9494 -22.2517 -3.3317</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.9081 9.5486 8.3595 -8.9494 -22.2517 -3.3317</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">238.0609 17.6439 25.5289 -11.2293 -46.7461 105.2086 39.8353 -2.3449 0.9985 13.4736</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12833.5577 -3388.4033 -1982.2401 -372.3776 -382.0690 -1.6210 18.0736 -79.9206 -28.5395 -2757.0249 -2386.7505 -922.4748 -67.8565 -21.1975 -5.0469</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">C23H32N2OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-4.390525"
                                 y3="-0.279525"
                                 z3="-1.727886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.138198"
                                 y3="1.078958"
                                 z3="1.016687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.831459"
                                 y3="0.321334"
                                 z3="-1.418457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.817919"
                                 y3="-0.428402"
                                 z3="0.499655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.207054"
                                 y3="1.759044"
                                 z3="-0.271595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.33428"
                                 y3="-0.596437"
                                 z3="-0.717068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.550878"
                                 y3="0.496724"
                                 z3="-0.795633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.166407"
                                 y3="2.938838"
                                 z3="-0.322007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.034865"
                                 y3="-1.974043"
                                 z3="-1.248006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.769525"
                                 y3="-1.008702"
                                 z3="1.487279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.05249"
                                 y3="1.917489"
                                 z3="0.307243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.581784"
                                 y3="-0.405907"
                                 z3="-0.119287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.933463"
                                 y3="0.844903"
                                 z3="0.375906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.53482"
                                 y3="3.418815"
                                 z3="1.092081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.594888"
                                 y3="4.090621"
                                 z3="-1.165697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.912881"
                                 y3="-2.409178"
                                 z3="-2.37822">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.066444"
                                 y3="-3.017163"
                                 z3="-0.117879">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.959458"
                                 y3="-0.134471"
                                 z3="-0.803611">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.965406"
                                 y3="-1.12541"
                                 z3="2.791102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.226246"
                                 y3="-2.406184"
                                 z3="1.045162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.96588"
                                 y3="-0.073302"
                                 z3="1.710909">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.262402"
                                 y3="0.344057"
                                 z3="0.657672">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.682144"
                                 y3="0.270847"
                                 z3="-0.669867">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.994311"
                                 y3="-0.252287"
                                 z3="1.679125">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.851667"
                                 y3="-0.423246"
                                 z3="-0.972285">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.168398"
                                 y3="-0.937448"
                                 z3="1.364979">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
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                                 y3="-1.02864"
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.085132"
                                 y3="2.60051"
                                 z3="-0.804148">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.039991"
                                 y3="-1.911922"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.363254"
                                 y3="2.873346"
                                 z3="0.711647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.277629"
                                 y3="-1.231534"
                                 z3="-0.042587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.941749"
                                 y3="0.580482"
                                 z3="-2.388388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.660948"
                                 y3="3.811305"
                                 z3="1.621068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.955648"
                                 y3="2.604955"
                                 z3="1.689285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.280413"
                                 y3="4.21793"
                                 z3="1.037041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.324765"
                                 y3="4.902513"
                                 z3="-1.24157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.352155"
                                 y3="3.757097"
                                 z3="-2.179045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.315828"
                                 y3="4.498954"
                                 z3="-0.71672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.940851"
                                 y3="-2.516326"
                                 z3="-2.018619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.597366"
                                 y3="-3.374764"
                                 z3="-2.785329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.914694"
                                 y3="-1.681094"
                                 z3="-3.194843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.92747"
                                 y3="-3.166441"
                                 z3="0.315309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.743535"
                                 y3="-2.710775"
                                 z3="0.684056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.412913"
                                 y3="-3.981102"
                                 z3="-0.502792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.889056"
                                 y3="-0.267865"
                                 z3="0.870871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.61511"
                                 y3="-0.144531"
                                 z3="3.127471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.097598"
                                 y3="-1.779876"
                                 z3="2.662144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.594801"
                                 y3="-1.548312"
                                 z3="3.576644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.36308"
                                 y3="-3.058808"
                                 z3="0.885907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.80116"
                                 y3="-2.359746"
                                 z3="0.120575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.85442"
                                 y3="-2.848928"
                                 z3="1.823247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.605662"
                                 y3="-0.481151"
                                 z3="2.498642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-5.558765"
                                 y3="0.0344"
                                 z3="0.80318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.624211"
                                 y3="0.91759"
                                 z3="2.023605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="4.098047"
                                 y3="0.747907"
                                 z3="-1.44801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.640878"
                                 y3="-0.174124"
                                 z3="2.700648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.183621"
                                 y3="-0.484153"
                                 z3="-2.002905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.742881"
                                 y3="-1.40368"
                                 z3="2.157794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="7.50839"
                                 y3="-1.565162"
                                 z3="-0.200566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C23H32N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">352.32389999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/23C.2N.O.S.32H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;2;1;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/rA:59nS0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3905,-.2795,-1.7279;3.1382,1.079,1.0167;-1.8315,.3213,-1.4185;-2.8179,-.4284,.4997;-.2071,1.759,-.2716;.3343,-.5964,-.7171;-.5509,.4967,-.7956;-1.1664,2.9388,-.322;-.0349,-1.974,-1.248;-3.7695,-1.0087,1.4873;1.0525,1.9175,.3072;1.5818,-.4059,-.1193;1.9335,.8449,.3759;-1.5348,3.4188,1.0921;-.5949,4.0906,-1.1657;.9129,-2.4092,-2.3782;-.0664,-3.0172,-.1179;-2.9595,-.1345,-.8036;-2.9654,-1.1254,2.7911;-4.2262,-2.4062,1.0452;-4.9659,-.0733,1.7109;4.2624,.3441,.6577;4.6821,.2708,-.6699;4.9943,-.2523,1.6791;5.8517,-.4232,-.9723;6.1684,-.9374,1.365;6.5978,-1.0286,.0411;-2.0851,2.6005,-.8041;-1.04,-1.9119,-1.6678;1.3633,2.8733,.7116;2.2776,-1.2315,-.0426;-1.9417,.5805,-2.3884;-.6609,3.8113,1.6211;-1.9556,2.605,1.6893;-2.2804,4.2179,1.037;-1.3248,4.9025,-1.2416;-.3522,3.7571,-2.179;.3158,4.499,-.7167;1.9409,-2.5163,-2.0186;.5974,-3.3748,-2.7853;.9147,-1.6811,-3.1948;.9275,-3.1664,.3153;-.7435,-2.7108,.6841;-.4129,-3.9811,-.5028;-1.8891,-.2679,.8709;-2.6151,-.1445,3.1275;-2.0976,-1.7799,2.6621;-3.5948,-1.5483,3.5766;-3.3631,-3.0588,.8859;-4.8012,-2.3597,.1206;-4.8544,-2.8489,1.8232;-5.6057,-.4812,2.4986;-5.5588,.0344,.8032;-4.6242,.9176,2.0236;4.098,.7479,-1.448;4.6409,-.1741,2.7006;6.1836,-.4842,-2.0029;6.7429,-1.4037,2.1578;7.5084,-1.5652,-.2006;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2852702 0.0976587 0.0892846</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= 812 812 812 812 812 MxSgAt= 59 MxSgA2= 59.</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= 794 RedAO= T EigKep= 1.38D-06 NBF= 794</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 790 1.00D-06 EigRej= 9.34D-07 NBFU= 790</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= 813 813 813 813 813 MxSgAt= 59 MxSgA2= 59.</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">2.31548159e+00 -2.18938645e-01 1.32189984e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">16 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013925529 -0.001871152 -0.009488115</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003007948 0.010630301 0.006219905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000018062 -0.000897268 -0.006130305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003830479 0.000653878 0.003268531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000413107 0.001588107 -0.000276705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227878 -0.001446357 0.000727030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004054185 0.000372613 0.000317343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002545979 -0.000468578 -0.001403232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002620322 -0.000412999 -0.001266681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002759282 -0.000058084 0.005392799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002008582 0.004254417 0.000598540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002323447 -0.004198042 0.002411963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007540876 -0.000429287 -0.004081424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002277766 0.002538958 0.003612423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001496151 0.003173905 -0.003602614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001832844 -0.003565416 -0.003003260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001678647 -0.002073777 0.004292847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004501157 0.000485044 -0.000013268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002831279 0.000358252 0.004923559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002599164 -0.004892965 -0.000185144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003767159 0.004272347 -0.000615453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005016872 -0.005402946 0.000334663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002201183 0.000473949 -0.005187993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000219525 0.002481741 0.004551998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000754275 -0.002437269 -0.004371930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002990602 -0.000825767 0.004208583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004125878 -0.003184154 -0.000312766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000458270 -0.000932200 0.000281513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000504807 0.001057469 0.000022261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000824898 -0.000750768 0.000505184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000699619 0.001263049 -0.000293644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000062440 0.000158285 -0.001238490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001872751 0.000254439 0.000479469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000879486 -0.001283755 0.000905121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001107905 0.001679546 -0.000890080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001515169 0.001644874 -0.000503226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000456222 -0.001691985 -0.001406904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001394078 0.000366840 0.000838144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001404578 0.000240482 0.000867121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001177971 -0.001932749 0.000083816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012169 0.001318424 -0.001766959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001839083 0.000025128 0.000362783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000834830 0.001321689 0.000565365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000957918 -0.001871310 -0.000408614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001795413 -0.000039667 -0.001228401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000502728 0.001562602 -0.000682541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000714450 -0.001371175 -0.000401387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001426997 -0.000105806 0.000917650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001671555 -0.000706432 -0.000002082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000169220 0.000207996 -0.000640444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000918943 0.000529358 0.001477532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000844625 -0.000588574 0.001548781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000124058 -0.000180693 -0.000706780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001470846 0.001032340 -0.000133432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001163405 0.000826326 0.000702346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001333616 0.000828422 -0.000002064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000272726 -0.000692944 -0.001362598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000855793 -0.000277876 0.001249470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001113478 -0.001010787 -0.000060202</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013925529</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.002625668</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">-1479.07810130591</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.07810230872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001002815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.07810230130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.07810232493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.07810232498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.07810232515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.07810232518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.07810232542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000239</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">-1479.07810233</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">1.473431998986e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.876193361955e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.213546478022e+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=  1414213581 LenY=  1413538719</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">PT725948.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-08-23T11:24:11.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">S 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 C H H H H H H H H H 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="59">-0.999038 -0.010177 -0.224684 0.202544 0.412983 0.376408 0.020598 0.365394 0.337197 0.147792 -0.122196 0.405041 -1.152162 -0.634894 -0.643878 -0.623046 -0.657166 -0.340371 -0.624768 -0.461087 -0.481101 -0.433454 0.224722 -0.000138 -0.215340 -0.163544 -0.160799 0.163519 0.166328 0.152782 0.183959 0.369839 0.158592 0.151623 0.151594 0.152162 0.154317 0.149122 0.154684 0.152053 0.153505 0.156723 0.152098 0.151825 0.333267 0.159958 0.159313 0.172084 0.147531 0.168298 0.154627 0.154570 0.171725 0.148542 0.174697 0.156091 0.160787 0.161748 0.157197</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-88.78385 -19.16990 -14.34170 -14.34129 -10.28569 -10.24421 -10.24160 -10.22362 -10.21305 -10.19167 -10.19115 -10.18160 -10.18135 -10.18013 -10.17910 -10.17653 -10.17638 -10.17621 -10.17435 -10.17299 -10.15840 -10.15423 -10.15410 -10.15406 -10.15405 -10.14961 -10.14931 -7.87149 -5.83610 -5.82928 -5.82688 -1.08684 -0.99384 -0.91881 -0.87164 -0.85924 -0.81816 -0.80032 -0.79113 -0.76338 -0.75723 -0.74311 -0.73208 -0.70608 -0.68564 -0.68488 -0.68109 -0.68083 -0.64711 -0.63676 -0.62236 -0.61869 -0.60446 -0.57979 -0.55261 -0.55019 -0.54418 -0.53806 -0.52390 -0.50751 -0.50123 -0.48021 -0.46905 -0.45475 -0.45048 -0.44825 -0.44624 -0.43922 -0.43231 -0.43028 -0.42970 -0.42259 -0.41988 -0.41305 -0.40842 -0.40408 -0.39846 -0.39192 -0.38526 -0.38328 -0.38248 -0.37671 -0.37263 -0.37171 -0.36326 -0.36164 -0.35877 -0.35671 -0.35237 -0.34528 -0.34422 -0.33924 -0.33406 -0.32823 -0.32629 -0.32265 -0.31937 -0.26712 -0.26176 -0.25719 -0.24939 -0.23315 -0.21813 -0.21079</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="686">-0.02939 -0.02291 -0.01421 -0.00855 -0.00474 -0.00110 0.00855 0.01498 0.01587 0.02274 0.02776 0.02818 0.03206 0.03334 0.03765 0.04042 0.04550 0.04639 0.05012 0.05177 0.05393 0.05703 0.05837 0.06156 0.06376 0.06538 0.06974 0.07262 0.07857 0.08009 0.08300 0.08471 0.08773 0.08982 0.09132 0.09541 0.09680 0.09952 0.10058 0.10489 0.10710 0.10962 0.11345 0.11571 0.11763 0.11911 0.12179 0.12482 0.12856 0.12938 0.13241 0.13456 0.13545 0.13824 0.13947 0.14102 0.14207 0.14379 0.14632 0.15145 0.15281 0.15476 0.15647 0.15887 0.16284 0.16912 0.17003 0.17373 0.17540 0.17868 0.18237 0.18370 0.18430 0.18611 0.18913 0.19115 0.19268 0.19606 0.19711 0.19928 0.20128 0.20323 0.20747 0.20880 0.20913 0.21132 0.21298 0.21607 0.21758 0.22012 0.22060 0.22303 0.22436 0.22621 0.22861 0.23097 0.23442 0.23792 0.23944 0.24170 0.24423 0.24488 0.24638 0.24657 0.25005 0.25247 0.25405 0.25591 0.25736 0.26150 0.26373 0.26568 0.26822 0.27086 0.27305 0.27372 0.27528 0.27640 0.28118 0.28468 0.28773 0.28959 0.29244 0.29817 0.29887 0.30087 0.30302 0.30547 0.30862 0.30964 0.31121 0.31491 0.31712 0.32013 0.32419 0.32524 0.32635 0.32979 0.33396 0.33509 0.33877 0.34276 0.34723 0.34961 0.35374 0.35730 0.35812 0.36520 0.36765 0.37090 0.37793 0.37821 0.38209 0.38461 0.38744 0.39194 0.39472 0.40320 0.41735 0.42032 0.42115 0.42561 0.43552 0.44581 0.45215 0.45581 0.45807 0.46682 0.46964 0.47062 0.47956 0.48359 0.48670 0.49118 0.49594 0.50151 0.50468 0.51252 0.51914 0.52263 0.52698 0.53220 0.53879 0.54206 0.54401 0.54642 0.54929 0.55415 0.56087 0.56412 0.56699 0.57078 0.57166 0.57468 0.57658 0.58066 0.58459 0.59004 0.59869 0.60115 0.60540 0.61573 0.61716 0.62209 0.62591 0.63502 0.63630 0.64196 0.64575 0.64770 0.65479 0.66068 0.66329 0.66769 0.67230 0.67672 0.68190 0.68306 0.68814 0.69104 0.69251 0.69622 0.69869 0.70040 0.70271 0.70666 0.70956 0.71185 0.71530 0.71845 0.72057 0.72392 0.72672 0.72780 0.73408 0.73646 0.73913 0.74339 0.75019 0.75326 0.75441 0.76153 0.76239 0.76727 0.77107 0.77307 0.77857 0.78395 0.78522 0.78752 0.79319 0.80072 0.80345 0.80750 0.81099 0.81794 0.82321 0.82985 0.83251 0.83729 0.83930 0.84794 0.85202 0.85343 0.85910 0.87438 0.87574 0.87992 0.88195 0.88734 0.89046 0.89366 0.90848 0.91270 0.91639 0.92420 0.93063 0.93859 0.94185 0.94325 0.94715 0.95576 0.96623 0.96746 0.97136 0.97638 0.98942 0.99712 1.00771 1.01082 1.01507 1.02395 1.03592 1.04351 1.04652 1.05192 1.05686 1.06438 1.07412 1.07817 1.08312 1.08793 1.08981 1.09912 1.10251 1.11407 1.12323 1.12700 1.12771 1.13182 1.14074 1.14453 1.15915 1.16645 1.16863 1.17260 1.18518 1.20810 1.21694 1.22208 1.23170 1.23921 1.25934 1.26726 1.27365 1.29524 1.29877 1.31241 1.33684 1.34152 1.34674 1.34818 1.36255 1.38046 1.38732 1.39158 1.40318 1.40780 1.41976 1.42997 1.45908 1.46731 1.46825 1.47004 1.47795 1.48284 1.48662 1.49657 1.50057 1.50223 1.50736 1.51029 1.51381 1.51584 1.52002 1.52420 1.52716 1.53317 1.54138 1.54627 1.55534 1.55737 1.56297 1.56885 1.57002 1.57114 1.57780 1.58336 1.58858 1.59225 1.60516 1.61282 1.61634 1.61771 1.62185 1.62894 1.63438 1.63933 1.64017 1.64430 1.65143 1.65520 1.66030 1.66452 1.66746 1.67161 1.67700 1.68021 1.69410 1.69665 1.69839 1.70234 1.70556 1.70997 1.71361 1.71631 1.72454 1.72955 1.74415 1.74934 1.75382 1.75711 1.76797 1.77219 1.77507 1.77896 1.78266 1.78865 1.79207 1.79913 1.80470 1.81513 1.81988 1.82269 1.83137 1.83571 1.84244 1.84527 1.85644 1.86070 1.86525 1.88617 1.90098 1.90676 1.91244 1.91845 1.92498 1.92776 1.93229 1.94015 1.94529 1.94926 1.95746 1.95925 1.96439 1.97155 1.98074 1.98849 1.99543 2.00164 2.01174 2.01742 2.02032 2.02760 2.03645 2.03909 2.04563 2.06452 2.06791 2.07892 2.08466 2.09114 2.09722 2.10383 2.11081 2.11355 2.11807 2.12650 2.14757 2.15236 2.16200 2.16583 2.16821 2.18272 2.19164 2.20612 2.21057 2.21267 2.23467 2.24549 2.24834 2.26982 2.27955 2.27998 2.28362 2.29328 2.32165 2.33795 2.33887 2.34517 2.35346 2.36179 2.38045 2.38699 2.39422 2.40261 2.41049 2.41498 2.42191 2.43309 2.44467 2.45695 2.46253 2.47276 2.47823 2.48465 2.48944 2.50278 2.50952 2.51775 2.52754 2.53096 2.53233 2.53928 2.54573 2.55286 2.55842 2.55998 2.56240 2.57165 2.57747 2.58506 2.59161 2.59586 2.60563 2.60851 2.61976 2.62441 2.62499 2.63015 2.63454 2.64186 2.64508 2.65483 2.66356 2.66996 2.68189 2.68555 2.69592 2.70280 2.71602 2.72036 2.72620 2.72922 2.73086 2.73385 2.74203 2.74548 2.75618 2.76056 2.77060 2.77315 2.77473 2.78314 2.79027 2.79410 2.80613 2.81135 2.81399 2.82214 2.82431 2.83828 2.84632 2.85544 2.86576 2.88267 2.89030 2.90721 2.91646 2.91818 2.92836 2.93246 2.93611 2.94266 2.95268 2.95714 2.97865 2.98441 2.99294 2.99774 3.01371 3.02270 3.03643 3.04480 3.05161 3.05715 3.07649 3.07962 3.09238 3.10448 3.11672 3.14400 3.15461 3.16663 3.18052 3.19699 3.21215 3.22499 3.22737 3.23830 3.27128 3.28114 3.29440 3.30802 3.33389 3.34776 3.37339 3.38532 3.39848 3.44151 3.45365 3.49056 3.49392 3.49741 3.52038 3.53890 3.59081 3.63937 3.67875 3.69641 3.71244 3.72911 3.77930 3.78888 3.79027 3.79504 3.79614 3.80240 3.81053 3.81339 3.83427 3.84574 3.85294 3.85872 3.86463 3.87649 3.88457 3.91022 3.99009 4.02495 4.03394 4.05388 4.07234 4.11752 4.12895 4.14756 4.15314 4.16629 4.18110 4.24047 4.29013 4.30051 4.30416 4.31206 4.36868 4.42191 4.68708 4.84058 4.84966 4.89202 4.89834 5.16208 5.21804 5.44388 5.88913 8.07867 17.40951 17.47317 17.63298 23.60135 23.62575 23.77892 23.82703 23.86084 23.86628 23.94220 23.94834 23.96511 23.97535 23.98018 23.98487 23.99056 23.99440 24.00292 24.01698 24.03121 24.06316 24.07408 24.09394 24.10418 24.18163 24.19271 35.61152 35.68282 49.98738 189.27066</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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">S 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 C H H H H H H H H H 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="59">-0.998072 -0.026469 -0.217492 0.220331 0.504083 0.424350 -0.001606 0.370865 0.330091 0.114922 -0.260916 0.403407 -1.138796 -0.651658 -0.638469 -0.628191 -0.660051 -0.359101 -0.613754 -0.460815 -0.471727 -0.308032 0.229552 -0.103001 -0.199202 -0.176994 -0.177283 0.166220 0.168659 0.156164 0.185357 0.368014 0.156314 0.151741 0.152724 0.153651 0.153097 0.153874 0.154427 0.152907 0.153526 0.156653 0.151490 0.153217 0.337001 0.162629 0.159870 0.173073 0.148238 0.168877 0.156062 0.155720 0.171677 0.151052 0.174789 0.159389 0.163260 0.164339 0.160015</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.43060636e+00 -3.09457329e-01 1.34235330e+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">6.1780 -0.7866 3.4119</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1012</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-197.7011 -169.1590 -171.9503</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.3773 -24.2793 -5.3157</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.0976 10.4445 7.6532 -9.3773 -24.2793 -5.3157</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">248.0151 17.5240 26.7165 -9.7240 -57.1652 96.9673 40.4203 -4.8849 3.9410 5.3440</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12763.6041 -3481.1014 -2040.1850 -404.3179 -489.2892 -6.8587 18.8854 -93.0929 -45.8062 -2714.1139 -2391.2610 -940.8028 -121.9507 -16.3696 -10.7668</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="686">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="686">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="104">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="104">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1479.0781023</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.799E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.882E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-16.5692216,8.4351979,8.1340237,-9.0162363,-15.4069515,-1.5264402</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H32N2O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.4159233 -0.2335778 1.383575</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-4.49994695"
                        y3="-0.14073959"
                        z3="-1.55515672">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000019808 0.000013171 0.000005676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000020231 -0.000028465 -0.000026937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000048230 -0.000013259 -0.000041685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000027285 0.000036608 0.000117074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000038550 0.000024711 0.000015161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000042007 -0.000016064 0.000019897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013775 -0.000010717 -0.000007211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005994 0.000022485 -0.000058488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000028280 -0.000019328 -0.000003306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000021945 0.000008900 -0.000020572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010266 0.000004125 0.000010900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000066858 -0.000017578 -0.000009313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000051160 0.000027139 0.000018313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009411 -0.000013484 0.000001995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000010232 0.000006638 0.000041652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000149 0.000001204 -0.000003929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004530 0.000008824 -0.000001490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000057156 -0.000045831 -0.000030985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000173 0.000007482 -0.000001741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018110 -0.000018898 0.000012284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013161 -0.000002095 0.000002091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000032958 0.000024273 0.000038540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000048455 -0.000017396 -0.000013152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013139 0.000001733 -0.000000740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006778 0.000005035 -0.000008891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002896 -0.000002692 -0.000005918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001250 -0.000010683 0.000009785</array>
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                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">18 13 22 7 18 32 10 18 45 7 8 11 7 9 12 14 15 28 16 17 29 19 20 21 13 30 13 31 33 34 35 36 37 38 39 40 41 42 43 44 46 47 48 49 50 51 52 53 54 23 24 25 55 26 56 27 57 27 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.7098 1.3845 1.3903 1.4348 1.3631 1.01 1.4892 1.3435 1.0131 1.4094 1.5215 1.3952 1.4088 1.5218 1.3964 1.5381 1.5379 1.0913 1.5378 1.5383 1.091 1.5363 1.5353 1.535 1.3897 1.0834 1.3905 1.0825 1.0943 1.0937 1.0943 1.0944 1.0941 1.0944 1.0943 1.0944 1.0941 1.0944 1.0934 1.0942 1.0945 1.0946 1.0918 1.0938 1.0897 1.0936 1.0937 1.0895 1.0938 1.3942 1.3909 1.3932 1.0836 1.3952 1.0838 1.3965 1.0845 1.3948 1.0844 1.0842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">13 7 7 18 10 10 18 7 7 8 7 7 9 3 3 5 5 5 5 14 14 15 6 6 6 16 16 17 4 4 4 19 19 20 5 5 13 6 6 13 2 2 11 8 8 8 33 33 34 8 8 8 36 36 37 9 9 9 39 39 40 9 9 9 42 42 43 1 1 3 10 10 10 46 46 47 10 10 10 49 49 50 10 10 10 52 52 53 2 2 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">22 18 32 32 18 45 45 8 11 11 9 12 12 5 6 6 14 15 28 15 28 28 16 17 29 17 29 29 19 20 21 20 21 21 13 30 30 13 31 31 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 3 4 4 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 23 24 24 25 55 55 26 56 56 27 57 57 27 58 58 26 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">119.6543 125.7074 118.8798 115.3782 131.3973 113.8673 114.669 121.8968 118.4384 119.6648 122.0432 118.6409 119.3123 119.2511 119.3501 121.3985 111.257 111.3835 107.7622 111.0803 107.5342 107.6179 111.2878 111.2546 107.8282 111.1442 107.5224 107.6007 104.95 110.7209 110.9277 109.3271 109.3047 111.3946 120.3405 120.9306 118.7288 120.0761 120.0366 119.8873 116.3606 122.479 121.0882 111.4119 111.2214 110.1717 108.072 107.8475 107.9816 110.2312 111.2391 111.3231 108.0537 107.8567 108.0045 111.4151 110.2047 111.1792 107.8594 107.9918 108.0581 111.3854 111.195 110.2081 108.0778 107.8556 107.9856 118.4994 126.4433 115.0573 111.1158 111.126 109.7737 108.5608 108.0897 108.0721 110.505 111.253 109.5418 108.5559 108.3803 108.5336 109.4875 111.2828 110.5021 108.5786 108.3395 108.5788 121.1367 117.5484 121.2188 119.0494 119.8905 121.0599 119.2092 119.3189 121.4719 120.4627 119.421 120.1148 120.3257 119.4933 120.1802 119.7313 120.1007 120.1679</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="145">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="145">22 22 13 13 18 18 32 32 7 7 32 32 18 18 18 45 45 45 10 10 45 45 8 8 11 11 7 7 7 11 11 11 7 7 8 8 9 9 12 12 7 7 7 12 12 12 7 7 9 9 5 5 5 15 15 15 28 28 28 5 5 5 14 14 14 28 28 28 6 6 6 17 17 17 29 29 29 6 6 6 16 16 16 29 29 29 4 4 4 20 20 20 21 21 21 4 4 4 19 19 19 21 21 21 4 4 4 19 19 19 20 20 20 5 5 30 30 6 6 31 31 2 2 24 24 2 2 23 23 22 22 55 55 22 22 56 56 23 23 57 57 24 24 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="145">2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="145">13 13 22 22 7 7 7 7 18 18 18 18 10 10 10 10 10 10 18 18 18 18 7 7 7 7 8 8 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 9 9 12 12 12 12 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 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 13 13 13 13 13 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="145">11 12 23 24 5 6 5 6 1 4 1 4 19 20 21 19 20 21 1 3 1 3 3 6 3 6 14 15 28 14 15 28 13 30 13 30 3 5 3 5 16 17 29 16 17 29 13 31 13 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 2 12 2 12 2 11 2 11 25 55 25 55 26 56 26 56 27 57 27 57 27 58 27 58 26 59 26 59 25 59 25 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="145">-152.1004 30.9612 53.4054 -130.1169 -93.9223 85.8873 83.8312 -96.3593 -179.7078 0.2815 2.4695 -177.5412 178.354 60.4977 -63.7122 1.5277 -116.3285 119.4616 3.6733 -176.315 -179.5206 0.4911 1.2203 -178.5851 -178.7795 1.415 117.9905 -117.4828 0.3405 -62.0097 62.517 -179.6596 -0.8113 179.2514 179.1888 -0.7485 -1.3013 178.504 179.3951 -0.7996 118.1955 -117.2671 0.5023 -62.5054 62.032 179.8013 -0.4277 179.7043 -179.7506 0.3814 64.4814 -56.1636 -175.8637 -60.2161 179.1389 59.4389 -177.7307 61.6243 -58.0757 176.4485 56.6075 -63.9031 -58.9255 -178.7664 60.723 58.5381 -61.3028 178.1866 63.5456 -176.7607 -56.9705 -61.0539 58.6398 178.43 -178.5762 -58.8825 60.9077 -64.9753 55.6408 175.3526 59.6429 -179.741 -60.0291 177.1177 -62.2662 57.4456 60.5702 -60.4291 -179.9217 179.3688 58.3695 -61.1231 -58.4594 -179.4587 61.0487 55.8112 -64.8531 175.15 -59.3373 179.9985 60.0015 179.7539 59.0896 -60.9073 -175.3389 64.6248 -56.0862 -60.0864 179.8773 59.1662 60.8355 -59.2008 -179.9118 -177.3787 -0.3945 2.56 179.5442 177.8266 1.03 -2.3053 -179.1018 176.8631 -3.3248 0.515 -179.6729 -176.5881 3.3723 -0.1135 179.8469 -0.4601 179.9884 179.7301 0.1786 -0.3477 179.9691 179.6928 0.0096 0.0093 -179.8436 179.5578 -0.2952 0.3996 -179.7475 -179.9193 -0.0665</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="145">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="171">-0.00004 0.00088 0.00169 0.00214 0.00232 0.00283 0.00309 0.00322 0.00334 0.00340 0.00385 0.00409 0.00642 0.00912 0.01198 0.01422 0.01641 0.01718 0.01733 0.01746 0.01844 0.02011 0.02133 0.02232 0.02263 0.02311 0.02342 0.02390 0.02560 0.02591 0.02751 0.02941 0.02965 0.03148 0.03269 0.04302 0.04343 0.04390 0.04464 0.04471 0.04481 0.04496 0.04498 0.04520 0.04536 0.04542 0.04549 0.04634 0.04661 0.04667 0.04677 0.04686 0.04810 0.04833 0.04991 0.05056 0.05615 0.05974 0.06812 0.10657 0.11070 0.11407 0.11549 0.11671 0.11890 0.11900 0.12048 0.12073 0.12154 0.12154 0.12214 0.12365 0.12439 0.12545 0.12771 0.13136 0.13170 0.13533 0.13560 0.13733 0.13788 0.14236 0.14440 0.14526 0.14806 0.15042 0.15087 0.15134 0.15231 0.17085 0.17200 0.17261 0.17918 0.17987 0.18162 0.18334 0.18507 0.18693 0.18790 0.18861 0.19171 0.19309 0.19433 0.20217 0.21827 0.22002 0.22862 0.23555 0.24950 0.26781 0.27360 0.27379 0.27506 0.27559 0.27889 0.27998 0.28230 0.30071 0.30697 0.30987 0.31333 0.32566 0.32980 0.32992 0.32997 0.33014 0.33025 0.33031 0.33037 0.33156 0.33192 0.33204 0.33232 0.33281 0.33377 0.33552 0.33586 0.33939 0.33951 0.34017 0.34087 0.34110 0.34358 0.34530 0.34558 0.34893 0.35350 0.35484 0.35729 0.35790 0.35894 0.36088 0.36165 0.36365 0.38498 0.38877 0.40415 0.40879 0.43846 0.44427 0.44836 0.46234 0.46288 0.46444 0.47096 0.48197 0.50631 0.51045 0.51293 0.52349 0.58413</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between NR and scaled steps= 0.08 degrees.</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 87.08 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="4">1 2 3 4</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="4">0.10579217 0.00810890 0.00003686 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="4">0.00209319 0.00001048 0.00000508 0.00000508</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="311">3.23095 2.61330 2.62959 2.71143 2.57627 1.90870 2.81424 2.53903 1.91420 2.66454 2.87534 2.63492 2.66097 2.87597 2.63998 2.90736 2.90523 2.06230 2.90608 2.90691 2.06177 2.90334 2.90143 2.90061 2.62838 2.04775 2.62774 2.04496 2.06814 2.06648 2.06802 2.06801 2.06758 2.06785 2.06793 2.06808 2.06747 2.06821 2.06597 2.06785 2.06829 2.06849 2.06317 2.06689 2.05943 2.06665 2.06687 2.05880 2.06689 2.63376 2.62712 2.63242 2.04804 2.63743 2.04800 2.63951 2.04930 2.63538 2.04914 2.04883 2.08993 2.19364 2.07567 2.01309 2.29340 1.98713 2.00062 2.12694 2.06794 2.08826 2.12992 2.07188 2.08132 2.08185 2.08388 2.11744 1.93685 1.94884 1.88078 1.93994 1.87602 1.87791 1.94271 1.94187 1.88163 1.93946 1.87656 1.87825 1.83166 1.93175 1.93693 1.90846 1.90766 1.94384 2.10124 2.10985 2.07209 2.09596 2.09249 2.09473 2.02473 2.14576 2.11167 1.94358 1.94036 1.92398 1.88558 1.88358 1.88467 1.92302 1.94108 1.94566 1.88570 1.88155 1.88464 1.94462 1.92325 1.94049 1.88239 1.88494 1.88603 1.94365 1.94094 1.92351 1.88647 1.88242 1.88473 2.06818 2.20646 2.00855 1.93927 1.93955 1.91605 1.89452 1.88668 1.88618 1.92866 1.94120 1.91228 1.89458 1.89176 1.89434 1.91066 1.94217 1.92894 1.89517 1.89085 1.89500 2.10643 2.05772 2.11730 2.07778 2.09035 2.11505 2.07968 2.08322 2.12029 2.10116 2.08538 2.09662 2.09939 2.08617 2.09762 2.09103 2.09511 2.09704 -2.79208 0.39770 1.06457 -2.13952 -1.64341 1.49184 1.45355 -1.69438 -3.13857 0.00342 0.04624 -3.09496 3.10749 1.05049 -1.11703 0.03925 -2.01775 2.09790 0.08112 -3.06091 -3.13427 0.00689 0.02632 -3.10880 -3.12582 0.02224 2.00756 -2.10074 -0.04204 -1.12336 1.05152 3.11022 -0.01510 3.13133 3.11618 -0.02058 -0.01688 3.11824 3.13731 -0.01076 2.06792 -2.04180 0.01385 -1.08633 1.08714 -3.14040 -0.00801 3.13369 -3.13737 0.00433 1.11632 -0.98733 -3.07674 -1.06360 3.11593 1.02652 -3.11436 1.06517 -1.02424 3.07789 0.98736 -1.11700 -1.03214 -3.12267 1.05616 1.01748 -1.07305 3.10577 1.11031 -3.08405 -0.99332 -1.06452 1.02431 3.11504 -3.11574 -1.02691 1.06381 -1.13531 0.96992 3.05947 1.03999 -3.13797 -1.04842 3.09019 -1.08777 1.00178 1.06123 -1.05030 -3.13591 3.13398 1.02245 -1.06316 -1.01719 -3.12871 1.06887 0.97590 -1.12962 3.05921 -1.03355 -3.13907 1.04976 3.13947 1.03395 -1.06041 -3.05759 1.13064 -0.97624 -1.04568 -3.14063 1.03567 1.06496 -1.03000 -3.13688 -3.09772 -0.00330 0.03914 3.13356 3.10622 0.01515 -0.03548 -3.12655 3.08478 -0.05983 0.00784 -3.13677 -3.07977 0.06004 -0.00109 3.13873 -0.00749 -3.14085 3.13716 0.00380 -0.00608 3.13996 3.13733 0.00019 0.00048 -3.13722 3.13379 -0.00391 0.00639 -3.13910 -3.13968 -0.00198</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">0.000166 0.000017 0.562974 0.108099</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.155064e-06</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">821</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">794</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">794</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1242</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">821</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">104</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2710.2119092832</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">-0.0711671042</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">C23H32N2OS</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">0.2852702 0.0976587 0.0892846</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= 794 RedAO= T EigKep= 1.38D-06 NBF= 794</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 790 1.00D-06 EigRej= 9.34D-07 NBFU= 790</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= 813 813 813 813 813 MxSgAt= 59 MxSgA2= 59.</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">-1479.07810232524</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1479.07810233</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">1.473431997682e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.876193365169e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.213546482541e+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=  1414213581 LenY=  1413538719</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=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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">18325 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= 750000000 NMat= 177 IRICut= 442 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 7.13D-14 1.00D-09 XBig12= 3.56D+02 7.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 7.13D-14 1.00D-09 XBig12= 3.75D+01 1.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 7.13D-14 1.00D-09 XBig12= 3.17D-01 7.95D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 7.13D-14 1.00D-09 XBig12= 1.37D-03 4.62D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 4 Test12= 7.13D-14 1.00D-09 XBig12= 2.67D-06 1.34D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">133 vectors produced by pass 5 Test12= 7.13D-14 1.00D-09 XBig12= 3.96D-09 3.41D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 6 Test12= 7.13D-14 1.00D-09 XBig12= 4.97D-12 1.59D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 7.13D-14 1.00D-09 XBig12= 5.31D-15 7.28D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1059 with 180 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 436.94 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">501.356 -30.496 405.226 24.121 2.893 404.249</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">517.557 -32.689 436.433 35.031 5.694 455.841</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">PT228615.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-08-23T19:22:07.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-88.78385 -19.16990 -14.34170 -14.34129 -10.28569 -10.24421 -10.24160 -10.22362 -10.21305 -10.19167 -10.19115 -10.18160 -10.18135 -10.18013 -10.17910 -10.17653 -10.17638 -10.17621 -10.17435 -10.17299 -10.15840 -10.15423 -10.15410 -10.15406 -10.15405 -10.14961 -10.14931 -7.87149 -5.83610 -5.82928 -5.82688 -1.08684 -0.99384 -0.91881 -0.87164 -0.85924 -0.81816 -0.80032 -0.79113 -0.76338 -0.75723 -0.74311 -0.73208 -0.70608 -0.68564 -0.68488 -0.68109 -0.68083 -0.64711 -0.63676 -0.62236 -0.61869 -0.60446 -0.57979 -0.55261 -0.55019 -0.54418 -0.53806 -0.52390 -0.50751 -0.50123 -0.48021 -0.46905 -0.45475 -0.45048 -0.44825 -0.44624 -0.43922 -0.43231 -0.43028 -0.42970 -0.42259 -0.41988 -0.41305 -0.40842 -0.40408 -0.39846 -0.39192 -0.38526 -0.38328 -0.38248 -0.37671 -0.37263 -0.37171 -0.36326 -0.36164 -0.35877 -0.35671 -0.35237 -0.34528 -0.34422 -0.33924 -0.33406 -0.32823 -0.32629 -0.32265 -0.31937 -0.26712 -0.26176 -0.25719 -0.24939 -0.23315 -0.21813 -0.21079</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="686">-0.02939 -0.02291 -0.01421 -0.00855 -0.00474 -0.00110 0.00855 0.01498 0.01587 0.02274 0.02776 0.02818 0.03206 0.03334 0.03765 0.04042 0.04550 0.04639 0.05012 0.05177 0.05393 0.05703 0.05837 0.06156 0.06376 0.06538 0.06974 0.07262 0.07857 0.08009 0.08300 0.08471 0.08773 0.08982 0.09132 0.09541 0.09680 0.09952 0.10058 0.10489 0.10710 0.10962 0.11345 0.11571 0.11763 0.11911 0.12179 0.12482 0.12856 0.12938 0.13241 0.13456 0.13545 0.13824 0.13947 0.14102 0.14207 0.14379 0.14632 0.15145 0.15281 0.15476 0.15647 0.15887 0.16284 0.16912 0.17003 0.17373 0.17540 0.17868 0.18237 0.18370 0.18430 0.18611 0.18913 0.19115 0.19268 0.19606 0.19711 0.19928 0.20128 0.20323 0.20747 0.20880 0.20913 0.21132 0.21298 0.21607 0.21758 0.22012 0.22060 0.22303 0.22436 0.22621 0.22861 0.23097 0.23442 0.23792 0.23944 0.24170 0.24423 0.24488 0.24638 0.24657 0.25005 0.25247 0.25405 0.25591 0.25736 0.26150 0.26373 0.26568 0.26822 0.27086 0.27305 0.27372 0.27528 0.27640 0.28118 0.28468 0.28773 0.28959 0.29244 0.29817 0.29887 0.30087 0.30302 0.30547 0.30862 0.30964 0.31121 0.31491 0.31712 0.32013 0.32419 0.32524 0.32635 0.32979 0.33396 0.33509 0.33877 0.34276 0.34723 0.34961 0.35374 0.35730 0.35812 0.36520 0.36765 0.37090 0.37793 0.37821 0.38209 0.38461 0.38744 0.39194 0.39472 0.40320 0.41735 0.42032 0.42115 0.42561 0.43552 0.44581 0.45215 0.45581 0.45807 0.46682 0.46964 0.47062 0.47956 0.48359 0.48670 0.49118 0.49594 0.50151 0.50468 0.51252 0.51914 0.52263 0.52698 0.53220 0.53879 0.54206 0.54401 0.54642 0.54929 0.55415 0.56087 0.56412 0.56699 0.57078 0.57166 0.57468 0.57658 0.58066 0.58459 0.59004 0.59869 0.60115 0.60540 0.61573 0.61716 0.62209 0.62591 0.63502 0.63630 0.64196 0.64575 0.64770 0.65479 0.66068 0.66329 0.66769 0.67230 0.67672 0.68190 0.68306 0.68814 0.69104 0.69251 0.69622 0.69869 0.70040 0.70271 0.70666 0.70956 0.71185 0.71530 0.71845 0.72057 0.72392 0.72672 0.72780 0.73408 0.73646 0.73913 0.74339 0.75019 0.75326 0.75441 0.76153 0.76239 0.76727 0.77107 0.77307 0.77857 0.78395 0.78522 0.78752 0.79319 0.80072 0.80345 0.80750 0.81099 0.81794 0.82321 0.82985 0.83251 0.83729 0.83930 0.84794 0.85202 0.85343 0.85910 0.87438 0.87574 0.87992 0.88195 0.88734 0.89046 0.89366 0.90848 0.91270 0.91639 0.92420 0.93063 0.93859 0.94185 0.94325 0.94715 0.95576 0.96623 0.96746 0.97136 0.97638 0.98942 0.99712 1.00771 1.01082 1.01507 1.02395 1.03592 1.04351 1.04652 1.05192 1.05686 1.06438 1.07412 1.07817 1.08312 1.08793 1.08981 1.09912 1.10251 1.11407 1.12323 1.12700 1.12771 1.13182 1.14074 1.14453 1.15915 1.16645 1.16863 1.17260 1.18518 1.20810 1.21694 1.22208 1.23170 1.23921 1.25934 1.26726 1.27365 1.29524 1.29877 1.31241 1.33684 1.34152 1.34674 1.34818 1.36255 1.38046 1.38732 1.39158 1.40318 1.40780 1.41976 1.42997 1.45908 1.46731 1.46825 1.47004 1.47795 1.48284 1.48662 1.49657 1.50057 1.50223 1.50736 1.51029 1.51381 1.51584 1.52002 1.52420 1.52716 1.53317 1.54138 1.54627 1.55534 1.55737 1.56297 1.56885 1.57002 1.57114 1.57780 1.58336 1.58858 1.59225 1.60516 1.61282 1.61634 1.61771 1.62185 1.62894 1.63438 1.63933 1.64017 1.64430 1.65143 1.65520 1.66030 1.66452 1.66746 1.67161 1.67700 1.68021 1.69410 1.69665 1.69839 1.70234 1.70556 1.70997 1.71361 1.71631 1.72454 1.72955 1.74415 1.74934 1.75382 1.75711 1.76797 1.77219 1.77507 1.77896 1.78266 1.78865 1.79207 1.79913 1.80470 1.81513 1.81988 1.82269 1.83137 1.83571 1.84244 1.84527 1.85644 1.86070 1.86525 1.88617 1.90098 1.90676 1.91244 1.91845 1.92498 1.92776 1.93229 1.94015 1.94529 1.94926 1.95746 1.95925 1.96439 1.97155 1.98074 1.98849 1.99543 2.00164 2.01174 2.01742 2.02032 2.02760 2.03645 2.03909 2.04563 2.06452 2.06791 2.07892 2.08466 2.09114 2.09722 2.10383 2.11081 2.11355 2.11807 2.12650 2.14757 2.15236 2.16200 2.16583 2.16821 2.18272 2.19164 2.20612 2.21057 2.21267 2.23467 2.24549 2.24834 2.26982 2.27955 2.27998 2.28362 2.29328 2.32165 2.33795 2.33887 2.34517 2.35346 2.36179 2.38045 2.38699 2.39422 2.40261 2.41049 2.41498 2.42191 2.43309 2.44467 2.45695 2.46253 2.47276 2.47823 2.48465 2.48944 2.50278 2.50952 2.51775 2.52754 2.53096 2.53233 2.53928 2.54573 2.55286 2.55842 2.55998 2.56240 2.57165 2.57747 2.58506 2.59161 2.59586 2.60563 2.60851 2.61976 2.62441 2.62499 2.63015 2.63454 2.64186 2.64508 2.65483 2.66356 2.66996 2.68189 2.68555 2.69592 2.70280 2.71602 2.72036 2.72620 2.72922 2.73086 2.73385 2.74203 2.74548 2.75618 2.76056 2.77060 2.77315 2.77473 2.78314 2.79027 2.79410 2.80613 2.81135 2.81399 2.82214 2.82431 2.83828 2.84632 2.85544 2.86576 2.88267 2.89030 2.90721 2.91646 2.91818 2.92836 2.93246 2.93611 2.94266 2.95268 2.95714 2.97865 2.98441 2.99294 2.99774 3.01371 3.02270 3.03643 3.04480 3.05161 3.05715 3.07649 3.07962 3.09238 3.10448 3.11672 3.14400 3.15461 3.16663 3.18052 3.19699 3.21215 3.22499 3.22737 3.23830 3.27128 3.28114 3.29440 3.30802 3.33389 3.34776 3.37339 3.38532 3.39848 3.44151 3.45365 3.49056 3.49392 3.49741 3.52038 3.53890 3.59081 3.63937 3.67875 3.69641 3.71244 3.72911 3.77930 3.78888 3.79027 3.79504 3.79614 3.80240 3.81053 3.81339 3.83427 3.84574 3.85294 3.85872 3.86463 3.87649 3.88457 3.91022 3.99009 4.02495 4.03394 4.05388 4.07234 4.11752 4.12895 4.14756 4.15314 4.16629 4.18110 4.24047 4.29013 4.30051 4.30416 4.31206 4.36868 4.42191 4.68708 4.84058 4.84966 4.89202 4.89834 5.16208 5.21804 5.44388 5.88913 8.07867 17.40951 17.47317 17.63298 23.60135 23.62575 23.77892 23.82703 23.86084 23.86628 23.94220 23.94834 23.96512 23.97535 23.98018 23.98487 23.99056 23.99440 24.00292 24.01698 24.03121 24.06316 24.07408 24.09394 24.10418 24.18163 24.19271 35.61152 35.68282 49.98738 189.27066</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">S 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 C H H H H H H H H H 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="59">-0.998072 -0.026469 -0.217492 0.220331 0.504083 0.424350 -0.001606 0.370865 0.330091 0.114922 -0.260916 0.403407 -1.138796 -0.651658 -0.638469 -0.628191 -0.660051 -0.359101 -0.613754 -0.460815 -0.471727 -0.308032 0.229552 -0.103001 -0.199202 -0.176994 -0.177283 0.166220 0.168659 0.156164 0.185357 0.368014 0.156314 0.151741 0.152724 0.153651 0.153097 0.153874 0.154427 0.152907 0.153526 0.156653 0.151490 0.153217 0.337001 0.162629 0.159870 0.173073 0.148238 0.168877 0.156062 0.155720 0.171677 0.151052 0.174789 0.159389 0.163260 0.164339 0.160015</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S 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 C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.998072 -0.026469 0.150522 0.557332 0.504083 0.424350 -0.001606 0.537085 0.498750 0.114922 -0.104752 0.588764 -1.138796 -0.190879 -0.177847 -0.167330 -0.198691 -0.359101 -0.118182 0.012362 0.006723 -0.308032 0.404341 0.056388 -0.035942 -0.012655 -0.017268</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.43060692e+00 -3.09457327e-01 1.34235291e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.01356398e+02 -3.04963331e+01 4.05225528e+02 2.41207076e+01 2.89343662e+00 4.04248846e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.9665 -2.8550 0.0011 0.0016 0.0019 5.6870 9.4657 23.5281 26.7866</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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                            size="59">13.6000000 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 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 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">821</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">794</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">794</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1242</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">821</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">104</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2710.2119092832</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">-0.0711671042</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">C23H32N2OS</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">0.2852702 0.0976587 0.0892846</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= 794 RedAO= T EigKep= 1.38D-06 NBF= 794</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 790 1.00D-06 EigRej= 9.34D-07 NBFU= 790</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= 813 813 813 813 813 MxSgAt= 59 MxSgA2= 59.</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">-1479.07810232524</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1479.07810233</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">1.473431999061e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.876193364302e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.213546480295e+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=  1414213581 LenY=  1413538719</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">PT1454.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-08-23T19:25:14.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-88.78385 -19.16990 -14.34170 -14.34129 -10.28569 -10.24421 -10.24160 -10.22362 -10.21305 -10.19167 -10.19115 -10.18160 -10.18135 -10.18013 -10.17910 -10.17653 -10.17638 -10.17621 -10.17435 -10.17299 -10.15840 -10.15423 -10.15410 -10.15406 -10.15405 -10.14961 -10.14931 -7.87149 -5.83610 -5.82928 -5.82688 -1.08684 -0.99384 -0.91881 -0.87164 -0.85924 -0.81816 -0.80032 -0.79113 -0.76338 -0.75723 -0.74311 -0.73208 -0.70608 -0.68564 -0.68488 -0.68109 -0.68083 -0.64711 -0.63676 -0.62236 -0.61869 -0.60446 -0.57979 -0.55261 -0.55019 -0.54418 -0.53806 -0.52390 -0.50751 -0.50123 -0.48021 -0.46905 -0.45475 -0.45048 -0.44825 -0.44624 -0.43922 -0.43231 -0.43028 -0.42970 -0.42259 -0.41988 -0.41305 -0.40842 -0.40408 -0.39846 -0.39192 -0.38526 -0.38328 -0.38248 -0.37671 -0.37263 -0.37171 -0.36326 -0.36164 -0.35877 -0.35671 -0.35237 -0.34528 -0.34422 -0.33924 -0.33406 -0.32823 -0.32629 -0.32265 -0.31937 -0.26712 -0.26176 -0.25719 -0.24939 -0.23315 -0.21813 -0.21079</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="686">-0.02939 -0.02291 -0.01421 -0.00855 -0.00474 -0.00110 0.00855 0.01498 0.01587 0.02274 0.02776 0.02818 0.03206 0.03334 0.03765 0.04042 0.04550 0.04639 0.05012 0.05177 0.05393 0.05703 0.05837 0.06156 0.06376 0.06538 0.06974 0.07262 0.07857 0.08009 0.08300 0.08471 0.08773 0.08982 0.09132 0.09541 0.09680 0.09952 0.10058 0.10489 0.10710 0.10962 0.11345 0.11571 0.11763 0.11911 0.12179 0.12482 0.12856 0.12938 0.13241 0.13456 0.13545 0.13824 0.13947 0.14102 0.14207 0.14379 0.14632 0.15145 0.15281 0.15476 0.15647 0.15887 0.16284 0.16912 0.17003 0.17373 0.17540 0.17868 0.18237 0.18370 0.18430 0.18611 0.18913 0.19115 0.19268 0.19606 0.19711 0.19928 0.20128 0.20323 0.20747 0.20880 0.20913 0.21132 0.21298 0.21607 0.21758 0.22012 0.22060 0.22303 0.22436 0.22621 0.22861 0.23097 0.23442 0.23792 0.23944 0.24170 0.24423 0.24488 0.24638 0.24657 0.25005 0.25247 0.25405 0.25591 0.25736 0.26150 0.26373 0.26568 0.26822 0.27086 0.27305 0.27372 0.27528 0.27640 0.28118 0.28468 0.28773 0.28959 0.29244 0.29817 0.29887 0.30087 0.30302 0.30547 0.30862 0.30964 0.31121 0.31491 0.31712 0.32013 0.32419 0.32524 0.32635 0.32979 0.33396 0.33509 0.33877 0.34276 0.34723 0.34961 0.35374 0.35730 0.35812 0.36520 0.36765 0.37090 0.37793 0.37821 0.38209 0.38461 0.38744 0.39194 0.39472 0.40320 0.41735 0.42032 0.42115 0.42561 0.43552 0.44581 0.45215 0.45581 0.45807 0.46682 0.46964 0.47062 0.47956 0.48359 0.48670 0.49118 0.49594 0.50151 0.50468 0.51252 0.51914 0.52263 0.52698 0.53220 0.53879 0.54206 0.54401 0.54642 0.54929 0.55415 0.56087 0.56412 0.56699 0.57078 0.57166 0.57468 0.57658 0.58066 0.58459 0.59004 0.59869 0.60115 0.60540 0.61573 0.61716 0.62209 0.62591 0.63502 0.63630 0.64196 0.64575 0.64770 0.65479 0.66068 0.66329 0.66769 0.67230 0.67672 0.68190 0.68306 0.68814 0.69104 0.69251 0.69622 0.69869 0.70040 0.70271 0.70666 0.70956 0.71185 0.71530 0.71845 0.72057 0.72392 0.72672 0.72780 0.73408 0.73646 0.73913 0.74339 0.75019 0.75326 0.75441 0.76153 0.76239 0.76727 0.77107 0.77307 0.77857 0.78395 0.78522 0.78752 0.79319 0.80072 0.80345 0.80750 0.81099 0.81794 0.82321 0.82985 0.83251 0.83729 0.83930 0.84794 0.85202 0.85343 0.85910 0.87438 0.87574 0.87992 0.88195 0.88734 0.89046 0.89366 0.90848 0.91270 0.91639 0.92420 0.93063 0.93859 0.94185 0.94325 0.94715 0.95576 0.96623 0.96746 0.97136 0.97638 0.98942 0.99712 1.00771 1.01082 1.01507 1.02395 1.03592 1.04351 1.04652 1.05192 1.05686 1.06438 1.07412 1.07817 1.08312 1.08793 1.08981 1.09912 1.10251 1.11407 1.12323 1.12700 1.12771 1.13182 1.14074 1.14453 1.15915 1.16645 1.16863 1.17260 1.18518 1.20810 1.21694 1.22208 1.23170 1.23921 1.25934 1.26726 1.27365 1.29524 1.29877 1.31241 1.33684 1.34152 1.34674 1.34818 1.36255 1.38046 1.38732 1.39158 1.40318 1.40780 1.41976 1.42997 1.45908 1.46731 1.46825 1.47004 1.47795 1.48284 1.48662 1.49657 1.50057 1.50223 1.50736 1.51029 1.51381 1.51584 1.52002 1.52420 1.52716 1.53317 1.54138 1.54627 1.55534 1.55737 1.56297 1.56885 1.57002 1.57114 1.57780 1.58336 1.58858 1.59225 1.60516 1.61282 1.61634 1.61771 1.62185 1.62894 1.63438 1.63933 1.64017 1.64430 1.65143 1.65520 1.66030 1.66452 1.66746 1.67161 1.67700 1.68021 1.69410 1.69665 1.69839 1.70234 1.70556 1.70997 1.71361 1.71631 1.72454 1.72955 1.74415 1.74934 1.75382 1.75711 1.76797 1.77219 1.77507 1.77896 1.78266 1.78865 1.79207 1.79913 1.80470 1.81513 1.81988 1.82269 1.83137 1.83571 1.84244 1.84527 1.85644 1.86070 1.86525 1.88617 1.90098 1.90676 1.91244 1.91845 1.92498 1.92776 1.93229 1.94015 1.94529 1.94926 1.95746 1.95925 1.96439 1.97155 1.98074 1.98849 1.99543 2.00164 2.01174 2.01742 2.02032 2.02760 2.03645 2.03909 2.04563 2.06452 2.06791 2.07892 2.08466 2.09114 2.09722 2.10383 2.11081 2.11355 2.11807 2.12650 2.14757 2.15236 2.16200 2.16583 2.16821 2.18272 2.19164 2.20612 2.21057 2.21267 2.23467 2.24549 2.24834 2.26982 2.27955 2.27998 2.28362 2.29328 2.32165 2.33795 2.33887 2.34517 2.35346 2.36179 2.38045 2.38699 2.39422 2.40261 2.41049 2.41498 2.42191 2.43309 2.44467 2.45695 2.46253 2.47276 2.47823 2.48465 2.48944 2.50278 2.50952 2.51775 2.52754 2.53096 2.53233 2.53928 2.54573 2.55286 2.55842 2.55998 2.56240 2.57165 2.57747 2.58506 2.59161 2.59586 2.60563 2.60851 2.61976 2.62441 2.62499 2.63015 2.63454 2.64186 2.64508 2.65483 2.66356 2.66996 2.68189 2.68555 2.69592 2.70280 2.71602 2.72036 2.72620 2.72922 2.73086 2.73385 2.74203 2.74548 2.75618 2.76056 2.77060 2.77315 2.77473 2.78314 2.79027 2.79410 2.80613 2.81135 2.81399 2.82214 2.82431 2.83828 2.84632 2.85544 2.86576 2.88267 2.89030 2.90721 2.91646 2.91818 2.92836 2.93246 2.93611 2.94266 2.95268 2.95714 2.97865 2.98441 2.99294 2.99774 3.01371 3.02270 3.03643 3.04480 3.05161 3.05715 3.07649 3.07962 3.09238 3.10448 3.11672 3.14400 3.15461 3.16663 3.18052 3.19699 3.21215 3.22499 3.22737 3.23830 3.27128 3.28114 3.29440 3.30802 3.33389 3.34776 3.37339 3.38532 3.39848 3.44151 3.45365 3.49056 3.49392 3.49741 3.52038 3.53890 3.59081 3.63937 3.67875 3.69641 3.71244 3.72911 3.77930 3.78888 3.79027 3.79504 3.79614 3.80240 3.81053 3.81339 3.83427 3.84574 3.85294 3.85872 3.86463 3.87649 3.88457 3.91022 3.99009 4.02495 4.03394 4.05388 4.07234 4.11752 4.12895 4.14756 4.15314 4.16629 4.18110 4.24047 4.29013 4.30051 4.30416 4.31206 4.36868 4.42191 4.68708 4.84058 4.84966 4.89202 4.89834 5.16208 5.21804 5.44388 5.88913 8.07867 17.40951 17.47317 17.63298 23.60135 23.62575 23.77892 23.82703 23.86084 23.86628 23.94220 23.94834 23.96511 23.97535 23.98018 23.98487 23.99056 23.99440 24.00292 24.01698 24.03121 24.06316 24.07408 24.09394 24.10418 24.18163 24.19271 35.61152 35.68282 49.98738 189.27066</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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">S 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 C H H H H H H H H H 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="59">-0.998072 -0.026469 -0.217492 0.220331 0.504083 0.424350 -0.001606 0.370865 0.330091 0.114922 -0.260916 0.403407 -1.138796 -0.651658 -0.638469 -0.628191 -0.660051 -0.359101 -0.613754 -0.460815 -0.471727 -0.308031 0.229552 -0.103001 -0.199202 -0.176994 -0.177283 0.166220 0.168659 0.156164 0.185357 0.368014 0.156314 0.151741 0.152724 0.153651 0.153097 0.153874 0.154427 0.152907 0.153526 0.156653 0.151490 0.153217 0.337001 0.162629 0.159870 0.173073 0.148238 0.168877 0.156062 0.155720 0.171677 0.151052 0.174789 0.159389 0.163260 0.164339 0.160015</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.1780 -0.7866 3.4119</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1012</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-197.7011 -169.1590 -171.9503</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.3773 -24.2793 -5.3157</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.0976 10.4445 7.6532 -9.3773 -24.2793 -5.3157</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">248.0150 17.5240 26.7165 -9.7240 -57.1652 96.9673 40.4203 -4.8849 3.9410 5.3440</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12763.6044 -3481.1014 -2040.1850 -404.3178 -489.2891 -6.8587 18.8854 -93.0928 -45.8062 -2714.1139 -2391.2610 -940.8028 -121.9507 -16.3696 -10.7668</array>
                  </list>
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               <property dictRef="cc:virtualorbs">
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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="6.742881"
                        y3="-1.40368"
                        z3="2.157794">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="7.50839"
                        y3="-1.565162"
                        z3="-0.200566">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C23H32N2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.32389999999975</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/23C.2N.O.S.32H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;2;1;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/rA:59nS0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3905,-.2795,-1.7279;3.1382,1.079,1.0167;-1.8315,.3213,-1.4185;-2.8179,-.4284,.4997;-.2071,1.759,-.2716;.3343,-.5964,-.7171;-.5509,.4967,-.7956;-1.1664,2.9388,-.322;-.0349,-1.974,-1.248;-3.7695,-1.0087,1.4873;1.0525,1.9175,.3072;1.5818,-.4059,-.1193;1.9335,.8449,.3759;-1.5348,3.4188,1.0921;-.5949,4.0906,-1.1657;.9129,-2.4092,-2.3782;-.0664,-3.0172,-.1179;-2.9595,-.1345,-.8036;-2.9654,-1.1254,2.7911;-4.2262,-2.4062,1.0452;-4.9659,-.0733,1.7109;4.2624,.3441,.6577;4.6821,.2708,-.6699;4.9943,-.2523,1.6791;5.8517,-.4232,-.9723;6.1684,-.9374,1.365;6.5978,-1.0286,.0411;-2.0851,2.6005,-.8041;-1.04,-1.9119,-1.6678;1.3633,2.8733,.7116;2.2776,-1.2315,-.0426;-1.9417,.5805,-2.3884;-.6609,3.8113,1.6211;-1.9556,2.605,1.6893;-2.2804,4.2179,1.037;-1.3248,4.9025,-1.2416;-.3522,3.7571,-2.179;.3158,4.499,-.7167;1.9409,-2.5163,-2.0186;.5974,-3.3748,-2.7853;.9147,-1.6811,-3.1948;.9275,-3.1664,.3153;-.7435,-2.7108,.6841;-.4129,-3.9811,-.5028;-1.8891,-.2679,.8709;-2.6151,-.1445,3.1275;-2.0976,-1.7799,2.6621;-3.5948,-1.5483,3.5766;-3.3631,-3.0588,.8859;-4.8012,-2.3597,.1206;-4.8544,-2.8489,1.8232;-5.6057,-.4812,2.4986;-5.5588,.0344,.8032;-4.6242,.9176,2.0236;4.098,.7479,-1.448;4.6409,-.1741,2.7006;6.1836,-.4842,-2.0029;6.7429,-1.4037,2.1578;7.5084,-1.5652,-.2006;</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 Diafenthiuron CONF3 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="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">32 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">31.9720718 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 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 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="59">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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">13.6000000 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 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 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">821</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">794</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">794</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1242</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">821</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">104</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2710.2119092832</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">-0.0711671042</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">C23H32N2OS</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">0.2852702 0.0976587 0.0892846</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= 794 RedAO= T EigKep= 1.38D-06 NBF= 794</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 790 1.00D-06 EigRej= 9.34D-07 NBFU= 790</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= 813 813 813 813 813 MxSgAt= 59 MxSgA2= 59.</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">-1479.07810232523</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1479.07810233</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">1.473431999061e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.876193364302e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.213546480295e+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=  1414213581 LenY=  1413538719</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">4.3168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">287.22</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0002</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">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12404</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13381</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14235</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.34189</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.56222</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1478.91946427</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">4.4909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">276.08</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">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.66508</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.16136</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11386</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">4.6352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">267.48</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0018</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">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10421</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.64608</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.21151</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12798</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">4.6427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">267.05</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0134</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">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13141</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.64065</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11467</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.22038</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">4.7552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">260.73</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0487</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">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10522</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.43507</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.47369</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19158</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">4.7658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">260.15</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0104</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">101</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14424</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.47282</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.43711</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.17462</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">4.9571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">250.12</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0010</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">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11216</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.18908</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.65632</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">5.0048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">247.73</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.4801</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">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.41971</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12668</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.18838</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.43161</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16324</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">5.0422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">245.89</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1275</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">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.31052</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.55520</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.21659</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12342</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">5.0772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">244.20</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0169</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">102</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.33294</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.22448</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.22099</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">103</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.29919</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.29445</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17671</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">104</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17855</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT74941.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-08-23T22:01:58.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-88.78385 -19.16990 -14.34170 -14.34129 -10.28569 -10.24421 -10.24160 -10.22362 -10.21305 -10.19167 -10.19115 -10.18160 -10.18135 -10.18013 -10.17910 -10.17653 -10.17638 -10.17621 -10.17435 -10.17299 -10.15840 -10.15423 -10.15410 -10.15406 -10.15405 -10.14961 -10.14931 -7.87149 -5.83610 -5.82928 -5.82688 -1.08684 -0.99384 -0.91881 -0.87164 -0.85924 -0.81816 -0.80032 -0.79113 -0.76338 -0.75723 -0.74311 -0.73208 -0.70608 -0.68564 -0.68488 -0.68109 -0.68083 -0.64711 -0.63676 -0.62236 -0.61869 -0.60446 -0.57979 -0.55261 -0.55019 -0.54418 -0.53806 -0.52390 -0.50751 -0.50123 -0.48021 -0.46905 -0.45475 -0.45048 -0.44825 -0.44624 -0.43922 -0.43231 -0.43028 -0.42970 -0.42259 -0.41988 -0.41305 -0.40842 -0.40408 -0.39846 -0.39192 -0.38526 -0.38328 -0.38248 -0.37671 -0.37263 -0.37171 -0.36326 -0.36164 -0.35877 -0.35671 -0.35237 -0.34528 -0.34422 -0.33924 -0.33406 -0.32823 -0.32629 -0.32265 -0.31937 -0.26712 -0.26176 -0.25719 -0.24939 -0.23315 -0.21813 -0.21079</array>
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                     <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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">S 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 C H H H H H H H H H 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="59">-0.998072 -0.026469 -0.217492 0.220331 0.504083 0.424350 -0.001606 0.370865 0.330091 0.114922 -0.260916 0.403407 -1.138796 -0.651658 -0.638469 -0.628191 -0.660051 -0.359101 -0.613754 -0.460815 -0.471727 -0.308031 0.229552 -0.103001 -0.199202 -0.176994 -0.177283 0.166220 0.168659 0.156164 0.185357 0.368014 0.156314 0.151741 0.152724 0.153651 0.153097 0.153874 0.154427 0.152907 0.153526 0.156653 0.151490 0.153217 0.337001 0.162629 0.159870 0.173073 0.148238 0.168877 0.156062 0.155720 0.171677 0.151052 0.174789 0.159389 0.163260 0.164339 0.160015</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.1780 -0.7866 3.4119</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1012</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-197.7011 -169.1590 -171.9503</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.3773 -24.2793 -5.3157</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.0976 10.4445 7.6532 -9.3773 -24.2793 -5.3157</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">248.0150 17.5240 26.7165 -9.7240 -57.1652 96.9673 40.4203 -4.8849 3.9410 5.3440</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12763.6044 -3481.1014 -2040.1850 -404.3178 -489.2891 -6.8587 18.8854 -93.0928 -45.8062 -2714.1139 -2391.2610 -940.8028 -121.9507 -16.3696 -10.7668</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="104">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17</scalar>
                           <formula concise="C 23.0 H 32.0 N 2.0 O 1.0 S 1.0" formalCharge="0">
                              <atomArray count="23.0 32.0 2.0 1.0 1.0" elementType="C H N O S"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-08-23T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum Diafenthiuron CONF3 octanol</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</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=-1479.0781023</scalar>
                           <scalar dataType="xsd:string">RMSD=4.391e-09</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C23H32N2O1S1)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="S" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.4999469523</scalar>
                           <scalar dataType="xsd:string">-0.1407395899</scalar>
                           <scalar dataType="xsd:string">-1.5551567165</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.2580712292</scalar>
                           <scalar dataType="xsd:string">0.8595627706</scalar>
                           <scalar dataType="xsd:string">0.6521891775</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.8698051682</scalar>
                           <scalar dataType="xsd:string">0.1326152036</scalar>
                           <scalar dataType="xsd:string">-1.4401393624</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.8704536196</scalar>
                           <scalar dataType="xsd:string">0.1855229854</scalar>
                           <scalar dataType="xsd:string">0.6117531292</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.0058529364</scalar>
                           <scalar dataType="xsd:string">1.5957593677</scalar>
                           <scalar dataType="xsd:string">-0.803046748</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.1682732555</scalar>
                           <scalar dataType="xsd:string">-0.8331396793</scalar>
                           <scalar dataType="xsd:string">-0.4715166057</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.5515333603</scalar>
                           <scalar dataType="xsd:string">0.2998834355</scalar>
                           <scalar dataType="xsd:string">-0.8990849458</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.7852121879</scalar>
                           <scalar dataType="xsd:string">2.830045856</scalar>
                           <scalar dataType="xsd:string">-1.2319367707</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.4194572787</scalar>
                           <scalar dataType="xsd:string">-2.2353468487</scalar>
                           <scalar dataType="xsd:string">-0.537472657</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.8524286429</scalar>
                           <scalar dataType="xsd:string">0.0979349434</scalar>
                           <scalar dataType="xsd:string">1.7278882534</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.2872596434</scalar>
                           <scalar dataType="xsd:string">1.7364438093</scalar>
                           <scalar dataType="xsd:string">-0.2983898476</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="C" id="a12"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.4549595986</scalar>
                           <scalar dataType="xsd:string">-0.6545961353</scalar>
                           <scalar dataType="xsd:string">0.0408028382</scalar>
                        </list>
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                           <atom elementType="C" id="a13"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.0054841931</scalar>
                           <scalar dataType="xsd:string">0.6201980184</scalar>
                           <scalar dataType="xsd:string">0.1132119241</scalar>
                        </list>
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                           <atom elementType="C" id="a14"/>
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                           <scalar dataType="xsd:string">3.782049139</scalar>
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                  </atom>
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                  </atom>
                  <atom elementType="H"
                        id="a58"
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                  </atom>
                  <atom elementType="H"
                        id="a59"
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C23H32N2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">352.32389999999975</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/23C.2N.O.S.32H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;3;4;2;1;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/rA:59nS0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3905,-.2795,-1.7279;3.1382,1.079,1.0167;-1.8315,.3213,-1.4185;-2.8179,-.4284,.4997;-.2071,1.759,-.2716;.3343,-.5964,-.7171;-.5509,.4967,-.7956;-1.1664,2.9388,-.322;-.0349,-1.974,-1.248;-3.7695,-1.0087,1.4873;1.0525,1.9175,.3072;1.5818,-.4059,-.1193;1.9335,.8449,.3759;-1.5348,3.4188,1.0921;-.5949,4.0906,-1.1657;.9129,-2.4092,-2.3782;-.0664,-3.0172,-.1179;-2.9595,-.1345,-.8036;-2.9654,-1.1254,2.7911;-4.2262,-2.4062,1.0452;-4.9659,-.0733,1.7109;4.2624,.3441,.6577;4.6821,.2708,-.6699;4.9943,-.2523,1.6791;5.8517,-.4232,-.9723;6.1684,-.9374,1.365;6.5978,-1.0286,.0411;-2.0851,2.6005,-.8041;-1.04,-1.9119,-1.6678;1.3633,2.8733,.7116;2.2776,-1.2315,-.0426;-1.9417,.5805,-2.3884;-.6609,3.8113,1.6211;-1.9556,2.605,1.6893;-2.2804,4.2179,1.037;-1.3248,4.9025,-1.2416;-.3522,3.7571,-2.179;.3158,4.499,-.7167;1.9409,-2.5163,-2.0186;.5974,-3.3748,-2.7853;.9147,-1.6811,-3.1948;.9275,-3.1664,.3153;-.7435,-2.7108,.6841;-.4129,-3.9811,-.5028;-1.8891,-.2679,.8709;-2.6151,-.1445,3.1275;-2.0976,-1.7799,2.6621;-3.5948,-1.5483,3.5766;-3.3631,-3.0588,.8859;-4.8012,-2.3597,.1206;-4.8544,-2.8489,1.8232;-5.6057,-.4812,2.4986;-5.5588,.0344,.8032;-4.6242,.9176,2.0236;4.098,.7479,-1.448;4.6409,-.1741,2.7006;6.1836,-.4842,-2.0029;6.7429,-1.4037,2.1578;7.5084,-1.5652,-.2006;</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 Diafenthiuron CONF3 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="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">32 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">31.9720718 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 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 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="59">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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">13.6000000 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 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 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">1511</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">1349</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1349</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1932</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1511</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">104</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2710.2119092832</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">-0.0711671042</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">C23H32N2OS</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">0.2852702 0.0976587 0.0892846</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= 1349 RedAO= T EigKep= 1.29D-06 NBF= 1349</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1343 1.00D-06 EigRej= 7.75D-07 NBFU= 1343</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= 1469 1469 1469 1469 1469 MxSgAt= 59 MxSgA2= 59.</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">-1479.08675779528</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.15443725003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067679454747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.15432738257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000109867457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.15473261375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000405231177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.15476069708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028083331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.15476386813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003171051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.15476406501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.15476409207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.15476409414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.15476409480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1479.15476409440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000408</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">-1479.15476409</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.473149197795e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.876302050647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.213861306138e+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=  1410985093 LenY=  1408700461</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">PT64265.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-08-24T00:16:23.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-88.78314 -19.16916 -14.34046 -14.33961 -10.28292 -10.24187 -10.23952 -10.22222 -10.21102 -10.18991 -10.18947 -10.18007 -10.17988 -10.17839 -10.17737 -10.17532 -10.17522 -10.17462 -10.17239 -10.17108 -10.15703 -10.15300 -10.15293 -10.15290 -10.15287 -10.14831 -10.14803 -7.87016 -5.83425 -5.82830 -5.82598 -1.08350 -0.99092 -0.91663 -0.86936 -0.85714 -0.81688 -0.79862 -0.78978 -0.76149 -0.75553 -0.74086 -0.73047 -0.70391 -0.68454 -0.68430 -0.68061 -0.68039 -0.64536 -0.63467 -0.62042 -0.61707 -0.60318 -0.57833 -0.55106 -0.54854 -0.54239 -0.53650 -0.52221 -0.50587 -0.49974 -0.47868 -0.46800 -0.45386 -0.44990 -0.44724 -0.44508 -0.43868 -0.43128 -0.42962 -0.42883 -0.42179 -0.41924 -0.41198 -0.40794 -0.40335 -0.39778 -0.39085 -0.38479 -0.38299 -0.38226 -0.37590 -0.37209 -0.37072 -0.36302 -0.36086 -0.35791 -0.35582 -0.35170 -0.34466 -0.34389 -0.33886 -0.33349 -0.32767 -0.32581 -0.32204 -0.31839 -0.26670 -0.26117 -0.25670 -0.24885 -0.23237 -0.21795 -0.21029</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1239">-0.02944 -0.02255 -0.01418 -0.00835 -0.00508 -0.00201 0.00739 0.01387 0.01487 0.02135 0.02619 0.02693 0.03066 0.03189 0.03625 0.03894 0.04408 0.04492 0.04866 0.05051 0.05262 0.05548 0.05719 0.06022 0.06246 0.06360 0.06832 0.07087 0.07730 0.07843 0.08158 0.08297 0.08583 0.08808 0.08936 0.09366 0.09521 0.09768 0.09882 0.10353 0.10548 0.10761 0.11175 0.11358 0.11495 0.11655 0.11930 0.12240 0.12596 0.12754 0.13027 0.13153 0.13314 0.13590 0.13720 0.13898 0.13967 0.14140 0.14408 0.14911 0.14997 0.15190 0.15462 0.15651 0.15994 0.16563 0.16730 0.16908 0.17143 0.17501 0.17830 0.17917 0.17943 0.18166 0.18561 0.18593 0.18792 0.19014 0.19221 0.19422 0.19675 0.19786 0.20048 0.20248 0.20328 0.20545 0.20678 0.21013 0.21148 0.21322 0.21442 0.21631 0.21778 0.21908 0.22114 0.22434 0.22661 0.22951 0.23052 0.23212 0.23591 0.23733 0.23870 0.23981 0.24096 0.24451 0.24560 0.24662 0.24786 0.25307 0.25491 0.25851 0.25905 0.26152 0.26489 0.26602 0.26679 0.26824 0.27072 0.27121 0.27732 0.27802 0.28089 0.28545 0.28768 0.28950 0.29108 0.29246 0.29408 0.29758 0.29873 0.30380 0.30624 0.30744 0.30953 0.31086 0.31493 0.31596 0.31718 0.32232 0.32401 0.32457 0.32991 0.33098 0.33340 0.33815 0.33874 0.33999 0.34433 0.34981 0.35262 0.35333 0.35563 0.35824 0.36102 0.36402 0.37064 0.37158 0.37494 0.37671 0.37948 0.38437 0.38628 0.38990 0.39173 0.39308 0.39412 0.40113 0.40380 0.40839 0.41160 0.41472 0.41603 0.41987 0.42355 0.42495 0.42823 0.43202 0.43622 0.43726 0.43888 0.44291 0.44315 0.44970 0.45385 0.45422 0.45703 0.46030 0.46317 0.46565 0.46845 0.47034 0.47175 0.47496 0.47682 0.47955 0.48415 0.48592 0.49131 0.49294 0.49515 0.49598 0.49877 0.50588 0.51083 0.51539 0.51884 0.52300 0.52478 0.52952 0.53513 0.53680 0.53994 0.54503 0.54762 0.55013 0.55252 0.55620 0.56135 0.56149 0.56274 0.56626 0.56948 0.57119 0.57499 0.57707 0.57858 0.58124 0.58244 0.58423 0.58581 0.58757 0.59096 0.59295 0.59512 0.59767 0.59883 0.60013 0.60505 0.60781 0.60986 0.61272 0.61518 0.61718 0.62275 0.62403 0.62855 0.63117 0.63416 0.63811 0.64014 0.64715 0.65072 0.65326 0.65684 0.65903 0.66325 0.66434 0.66663 0.67092 0.67311 0.67660 0.67928 0.68025 0.68270 0.68432 0.68988 0.69126 0.69683 0.69899 0.69979 0.70414 0.70861 0.71011 0.71423 0.71567 0.72180 0.72321 0.72691 0.73056 0.73203 0.73698 0.73794 0.74136 0.74443 0.74561 0.74790 0.75404 0.75517 0.75927 0.76531 0.76572 0.76945 0.77160 0.77390 0.77766 0.78243 0.78479 0.78830 0.78912 0.79337 0.79582 0.79814 0.80085 0.80493 0.80889 0.80950 0.81636 0.81891 0.82328 0.82472 0.83034 0.83257 0.83757 0.83841 0.84378 0.84950 0.85140 0.85318 0.85836 0.85973 0.86824 0.87093 0.87178 0.87535 0.88245 0.88314 0.88776 0.89121 0.89326 0.89737 0.90148 0.91138 0.91446 0.91996 0.92642 0.92720 0.92965 0.93810 0.94128 0.95199 0.95269 0.95985 0.96399 0.96974 0.97539 0.97913 0.98091 0.98718 0.99165 0.99786 1.00194 1.00345 1.01215 1.01732 1.02136 1.02510 1.03026 1.03447 1.03696 1.04177 1.04576 1.04770 1.04863 1.05880 1.06006 1.06116 1.06464 1.06780 1.07592 1.08055 1.08256 1.08722 1.08962 1.09496 1.09605 1.10224 1.10920 1.11035 1.11410 1.11780 1.12025 1.12649 1.13088 1.13374 1.14121 1.14838 1.14924 1.15239 1.15813 1.16009 1.16291 1.16657 1.17126 1.17186 1.17443 1.17806 1.18156 1.18438 1.18652 1.19401 1.20039 1.20204 1.20533 1.20991 1.21146 1.21340 1.21457 1.22033 1.22303 1.22828 1.22913 1.23114 1.23516 1.23713 1.24067 1.24416 1.24770 1.25075 1.25360 1.26139 1.26612 1.27046 1.27194 1.27801 1.27822 1.28197 1.28432 1.28800 1.29210 1.29354 1.29759 1.30118 1.30883 1.31314 1.31950 1.32119 1.32300 1.32696 1.33319 1.33682 1.33883 1.34134 1.34449 1.34978 1.35457 1.35674 1.35903 1.36297 1.36556 1.36627 1.37339 1.37354 1.38003 1.38227 1.38868 1.39228 1.39757 1.40144 1.40572 1.40869 1.40998 1.41643 1.41722 1.41996 1.42353 1.42672 1.43283 1.43755 1.44081 1.44184 1.44698 1.44932 1.45261 1.45601 1.45902 1.46044 1.46541 1.46691 1.47373 1.47748 1.47910 1.48354 1.48576 1.48708 1.48966 1.49526 1.50180 1.50302 1.50524 1.50961 1.51327 1.51613 1.52042 1.52173 1.52498 1.52940 1.53263 1.53592 1.53984 1.54253 1.55030 1.55179 1.55833 1.56210 1.56458 1.56882 1.57031 1.57917 1.58142 1.58494 1.59393 1.60174 1.60487 1.60689 1.61312 1.61791 1.61937 1.62811 1.63279 1.63711 1.63911 1.65370 1.65807 1.66057 1.66339 1.66787 1.67093 1.67355 1.68758 1.69304 1.69686 1.70660 1.70993 1.72104 1.72325 1.72777 1.73214 1.74146 1.74282 1.74661 1.75456 1.75883 1.76793 1.77382 1.77964 1.78602 1.79126 1.79445 1.80123 1.80705 1.81141 1.81844 1.82310 1.83312 1.83670 1.85260 1.85592 1.86195 1.86640 1.87221 1.87496 1.88287 1.88835 1.89570 1.90058 1.90529 1.91599 1.92086 1.92664 1.93249 1.94305 1.94554 1.95097 1.95865 1.96692 1.98017 1.98345 1.99531 1.99947 2.00336 2.00835 2.00927 2.01857 2.02123 2.02714 2.03872 2.04850 2.04996 2.05604 2.05821 2.06296 2.07168 2.07789 2.08253 2.08928 2.09363 2.10049 2.10439 2.10860 2.11104 2.11904 2.12145 2.12855 2.13856 2.14217 2.14749 2.15532 2.15570 2.15865 2.16215 2.16902 2.17785 2.18443 2.19405 2.19659 2.20637 2.21532 2.22632 2.23041 2.23942 2.24481 2.25205 2.25783 2.27077 2.27920 2.28873 2.29831 2.30502 2.31828 2.32432 2.32887 2.33127 2.34294 2.34861 2.35548 2.37758 2.38572 2.39034 2.39330 2.40830 2.41179 2.41539 2.41950 2.42623 2.43256 2.44357 2.45021 2.46208 2.46667 2.47452 2.48441 2.49442 2.50498 2.51617 2.52197 2.53472 2.54694 2.54910 2.55758 2.57979 2.58907 2.59729 2.61015 2.62596 2.63684 2.64602 2.65107 2.66459 2.67749 2.69081 2.70132 2.71714 2.75255 2.75673 2.77416 2.78486 2.79432 2.80078 2.80458 2.81194 2.81243 2.81738 2.82539 2.83060 2.83373 2.83800 2.84083 2.84354 2.84753 2.85399 2.85802 2.87078 2.87559 2.87819 2.88203 2.88480 2.88699 2.88836 2.89194 2.89647 2.89906 2.90700 2.91181 2.91684 2.92142 2.92838 2.92948 2.93682 2.94192 2.95126 2.95491 2.96099 2.96570 2.96706 2.97686 2.98041 2.98469 2.98819 2.99085 2.99302 2.99921 3.00065 3.00379 3.00943 3.01545 3.01740 3.02749 3.03590 3.04014 3.04723 3.05135 3.05701 3.06917 3.07141 3.07717 3.08313 3.08659 3.09165 3.10020 3.10729 3.11553 3.12209 3.12784 3.13269 3.13623 3.14604 3.15600 3.15821 3.16245 3.16477 3.17003 3.18028 3.18422 3.18677 3.19373 3.20492 3.21405 3.21882 3.22208 3.22723 3.23321 3.24143 3.24631 3.25063 3.25210 3.26284 3.26359 3.26523 3.27006 3.27696 3.27823 3.28325 3.28600 3.29119 3.29423 3.29727 3.30256 3.30673 3.31012 3.31626 3.32157 3.32774 3.33170 3.33463 3.33726 3.34244 3.34544 3.36212 3.36876 3.37005 3.37785 3.38188 3.39011 3.39756 3.40608 3.41346 3.41511 3.42136 3.42244 3.42962 3.43810 3.44824 3.45519 3.45763 3.46275 3.47146 3.47427 3.47876 3.48372 3.49012 3.49618 3.50434 3.51965 3.52393 3.53837 3.53965 3.54896 3.56186 3.56325 3.56756 3.57366 3.58295 3.59384 3.59934 3.60448 3.61267 3.61644 3.62666 3.63135 3.63379 3.64429 3.65661 3.66126 3.68128 3.68186 3.68554 3.69708 3.69979 3.70326 3.71003 3.72139 3.73410 3.74220 3.75831 3.76324 3.77996 3.78904 3.79594 3.80131 3.80253 3.81010 3.81647 3.82018 3.82540 3.82805 3.84944 3.85426 3.86052 3.86491 3.87719 3.87859 3.88287 3.88549 3.89313 3.89897 3.90939 3.91228 3.92261 3.92998 3.94014 3.94587 3.95092 3.95502 3.95812 3.96070 3.96382 3.97564 3.99325 4.00350 4.02101 4.02236 4.03779 4.04175 4.04436 4.05708 4.06551 4.10166 4.10841 4.12022 4.13610 4.14597 4.16528 4.17287 4.18591 4.18870 4.20516 4.21110 4.22500 4.23085 4.23623 4.23825 4.24130 4.26452 4.27133 4.27899 4.29668 4.29931 4.30509 4.31170 4.32873 4.33235 4.33833 4.34349 4.34612 4.34911 4.35058 4.35309 4.35730 4.36209 4.36937 4.37615 4.37891 4.38408 4.38679 4.38978 4.39535 4.39909 4.40589 4.40813 4.40933 4.41691 4.41985 4.42457 4.42768 4.43613 4.43747 4.44680 4.45541 4.46362 4.46939 4.47447 4.47761 4.48128 4.49606 4.49900 4.51206 4.51826 4.51991 4.52255 4.53698 4.54440 4.54611 4.55517 4.55810 4.56402 4.56582 4.57597 4.57866 4.58494 4.59257 4.59808 4.60155 4.60708 4.60994 4.61209 4.61393 4.62204 4.62708 4.62926 4.63235 4.64052 4.64616 4.65400 4.66383 4.67095 4.67715 4.68783 4.69572 4.70461 4.71638 4.71950 4.73744 4.74485 4.74708 4.75223 4.75955 4.76152 4.77491 4.77734 4.78149 4.79034 4.79630 4.80123 4.81499 4.81976 4.82381 4.83247 4.83756 4.85933 4.86069 4.86884 4.87634 4.90801 4.91983 4.94685 4.95534 4.97076 4.98044 4.99996 5.00737 5.01125 5.01711 5.02953 5.08159 5.08854 5.11021 5.13918 5.18233 5.20772 5.29686 5.31330 5.31592 5.34027 5.37850 5.40032 5.40688 5.46080 5.46820 5.47695 5.48371 5.48777 5.49138 5.50643 5.52433 5.54250 5.56885 5.63414 5.65169 5.69656 5.78529 5.78720 5.79984 5.80488 5.80566 5.81553 5.81837 5.82886 5.82947 5.83324 5.84065 5.84204 5.84660 5.85050 5.85413 5.86206 5.87847 5.90169 5.91837 5.92512 5.93078 5.95125 5.96839 5.97898 6.00513 6.01774 6.08087 6.20548 6.24185 6.26327 6.29843 6.40252 6.47248 6.60192 6.62044 6.68450 6.77865 6.84368 7.09253 7.09589 7.13688 7.16311 7.17431 7.18268 7.19064 7.20042 7.22656 7.23806 7.25367 7.26636 7.27555 7.28229 7.28841 7.29343 7.30161 7.30862 7.31115 7.31263 7.31415 7.32116 7.32466 7.33091 7.33384 7.33736 7.34317 7.35257 7.36447 7.37850 7.40807 7.42962 7.43873 7.45206 7.45557 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25.77978 25.80552 36.19347 36.22840 50.29819 189.68094</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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">S 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 C H H H H H H H H H 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="59">-0.945331 -0.816192 -0.618387 -0.174335 0.786357 0.713460 0.075117 -0.018881 -0.066655 -0.552112 -0.589761 -0.454809 0.265095 -0.561142 -0.449971 -0.466327 -0.616089 0.236649 -0.394696 -0.341068 -0.302750 0.805287 -0.145008 -0.329742 -0.145365 -0.087491 -0.413475 0.150056 0.151644 0.153031 0.171632 0.274035 0.169080 0.192833 0.153552 0.152818 0.156872 0.166382 0.174193 0.152651 0.156637 0.169849 0.220946 0.153752 0.323444 0.183778 0.183734 0.171389 0.178895 0.185488 0.164754 0.164144 0.184799 0.164292 0.167425 0.156590 0.153934 0.152945 0.152051</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.1013 -0.6971 3.4108</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0246</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-197.6247 -168.9971 -171.7129</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.9117 -23.7782 -5.1531</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.1798 10.4478 7.7320 -8.9117 -23.7782 -5.1531</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">242.0858 17.5041 26.3582 -9.2807 -54.2464 96.2049 39.9254 -4.4458 3.9775 5.5717</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12772.2283 -3483.0238 -2040.8176 -386.3028 -478.5451 -5.1472 18.7980 -90.3995 -44.5323 -2711.0489 -2392.9014 -940.5114 -117.9845 -15.0514 -9.5845</array>
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="104">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17</scalar>
                           <formula concise="C 23.0 H 32.0 N 2.0 O 1.0 S 1.0" formalCharge="0">
                              <atomArray count="23.0 32.0 2.0 1.0 1.0" elementType="C H N O S"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-08-24T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Single Point Diafenthiuron CONF3 octanol</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
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                        <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=-1479.1547641</scalar>
                           <scalar dataType="xsd:string">RMSD=5.830e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=2.3911911,-0.1961708,1.3717679</scalar>
                           <scalar dataType="xsd:string">Quadrupole=-16.4960051,8.3796066,8.1163985,-8.5687082,-15.149713,-1.4488489</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C23H32N2O1S1)]</scalar>
                        </list>
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                     <module id="moleculeRoot">
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                           <atom elementType="S" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-4.4999469523</scalar>
                           <scalar dataType="xsd:string">-0.1407395899</scalar>
                           <scalar dataType="xsd:string">-1.5551567165</scalar>
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                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.2580712292</scalar>
                           <scalar dataType="xsd:string">0.8595627706</scalar>
                           <scalar dataType="xsd:string">0.6521891775</scalar>
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                           <atom elementType="N" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.8698051682</scalar>
                           <scalar dataType="xsd:string">0.1326152036</scalar>
                           <scalar dataType="xsd:string">-1.4401393624</scalar>
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                           <atom elementType="N" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-2.8704536196</scalar>
                           <scalar dataType="xsd:string">0.1855229854</scalar>
                           <scalar dataType="xsd:string">0.6117531292</scalar>
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                           <atom elementType="C" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.0058529364</scalar>
                           <scalar dataType="xsd:string">1.5957593677</scalar>
                           <scalar dataType="xsd:string">-0.803046748</scalar>
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                           <atom elementType="C" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.1682732555</scalar>
                           <scalar dataType="xsd:string">-0.8331396793</scalar>
                           <scalar dataType="xsd:string">-0.4715166057</scalar>
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