Gaussian 16 GINC-EXP-1-11 ACOOKSY title ES64L-G16RevC.01 20-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 81 81 152 152 765 (5D, 7F) CC-pVDZ RB3LYP CC-pVDZ FOpt # opt b3lyp/cc-pvdz scrf=(smd,solvent=1,4-dioxane) empiricaldispersion=gd3bj 526.3029999999997 0 1 AuxInfo=1/0/N:20,10,9,11,7,1,5,6,2,3,4,15,17,18,19,24;25,26,28,27,37,38;39,40,42,41,51,52;53,54,56,55,65,66;67,68,70,69,79,80/E:;4*(1,2,3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1;;;;/rA:81C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHOCCCCHHHHHHHHOOCCCCHHHHHHHHOOCCCCHHHHHHHHOOCCCCHHHHHHHHOOH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;s2s6;;s25;;s27;s26;s26;s25;s25;s27;s27;s28;s28;s25s28;s26s27;;s39;;s41;s40;s40;s39;s39;s41;s41;s42;s42;s39s42;s40s41;;s53;;s55;s54;s54;s53;s53;s55;s55;s56;s56;s53s56;s54s55;;s67;;s69;s68;s68;s67;s67;s69;s69;s70;s70;s67s70;s68s69;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/g16 /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/acooksy/job_28111429/Gau-1313399.inp" -scrdir="/scratch/acooksy/job_28111429/" CPU=30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45 mem=400MW nprocshared=16 chk=tCo-H+4dioxane_b3_ccpVDZ.chk # opt b3lyp/cc-pvdz scrf=(smd,solvent=1,4-dioxane) empiricaldispersion 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=16,11=2,25=1,30=1,70=32201,71=1,72=31,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=31/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=16,11=2,25=1,30=1,70=32205,71=1,72=31,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 title Add virtual bond connecting atoms O38 and H16 Dist= 3.42D+00. Add virtual bond connecting atoms O65 and H12 Dist= 4.04D+00. Add virtual bond connecting atoms H44 and O19 Dist= 4.23D+00. Add virtual bond connecting atoms O52 and H21 Dist= 4.28D+00. Add virtual bond connecting atoms H14 and H76 Dist= 4.78D+00. Add virtual bond connecting atoms H14 and H78 Dist= 4.95D+00. Add virtual bond connecting atoms H81 and H78 Dist= 4.66D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 14 14 15 16 18 19 20 20 20 21 25 25 25 25 26 26 26 27 27 27 27 28 28 28 39 39 39 39 40 40 40 41 41 41 41 42 42 42 53 53 53 53 54 54 54 55 55 55 55 56 56 56 67 67 67 67 68 68 68 69 69 69 69 70 70 70 78 2 12 18 3 24 15 17 17 18 19 6 11 15 7 24 8 9 10 13 11 81 14 65 76 78 16 38 20 44 21 22 23 52 26 31 32 37 29 30 38 28 33 34 38 35 36 37 40 45 46 51 43 44 52 42 47 48 52 49 50 51 54 59 60 65 57 58 66 56 61 62 66 63 64 65 68 73 74 79 71 72 80 70 75 76 80 77 78 79 81 1.3589 1.0915 1.3674 1.4318 1.3877 1.3605 1.3181 1.374 1.4123 1.2319 1.4069 1.3969 1.3962 1.3903 1.3818 1.0913 1.4009 1.3946 1.0911 1.3976 1.0892 1.0909 2.1372 2.5284 2.6197 1.0299 1.809 1.461 2.2405 1.1006 1.0978 1.0987 2.264 1.5211 1.1092 1.101 1.4213 1.1082 1.1007 1.4308 1.5164 1.1076 1.0989 1.4407 1.1003 1.1087 1.4274 1.5187 1.1095 1.1008 1.4274 1.1089 1.0988 1.4329 1.5211 1.1092 1.1013 1.4246 1.1014 1.1105 1.4224 1.5192 1.1084 1.0994 1.4321 1.1094 1.1007 1.4249 1.5211 1.1094 1.1009 1.4235 1.1007 1.1089 1.4282 1.5197 1.1095 1.101 1.4254 1.1091 1.1007 1.4257 1.5217 1.109 1.1 1.4251 1.1013 1.1104 1.4241 2.4685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 2 2 12 1 1 3 2 2 15 17 17 18 6 6 11 5 5 7 6 6 8 7 7 10 9 9 11 5 5 10 1 11 11 76 3 3 5 3 1 1 4 4 18 18 18 21 21 22 2 26 26 26 31 31 32 25 25 25 29 29 30 28 28 28 33 33 34 27 27 27 35 35 36 25 16 16 26 40 40 40 45 45 46 39 39 39 43 43 44 42 42 42 47 47 48 41 41 41 49 49 50 19 39 21 21 40 54 54 54 59 59 60 53 53 53 57 57 58 56 56 56 61 61 62 55 55 55 63 63 64 12 12 53 54 68 68 68 73 73 74 67 67 67 71 71 72 70 70 70 75 75 76 69 69 69 77 77 78 14 14 14 70 67 68 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 14 14 14 15 15 15 17 18 18 18 19 20 20 20 20 20 20 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 37 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 44 51 52 52 52 53 53 53 53 53 53 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 56 56 56 65 65 65 66 67 67 67 67 67 67 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 70 70 70 76 78 78 78 79 80 81 12 18 18 3 24 24 15 17 17 18 19 19 11 15 15 7 24 24 8 9 9 10 13 13 11 81 81 10 14 14 65 76 78 78 5 16 16 4 4 20 20 44 21 22 23 22 23 23 6 31 32 37 32 37 37 29 30 38 30 38 38 33 34 38 34 38 38 35 36 37 36 37 37 28 26 27 27 45 46 51 46 51 51 43 44 52 44 52 52 47 48 52 48 52 52 49 50 51 50 51 51 40 42 40 41 41 59 60 65 60 65 65 57 58 66 58 66 66 61 62 66 62 66 66 63 64 65 64 65 65 53 56 56 55 73 74 79 74 79 79 71 72 80 72 80 80 75 76 80 76 80 80 77 78 79 78 79 79 69 70 81 81 70 69 78 122.2576 120.0513 117.6661 117.2768 120.2299 122.4725 117.9066 122.7933 119.3001 117.7112 123.1427 119.1461 118.8311 119.531 121.6369 120.5876 121.3246 118.0838 118.4949 120.0824 121.4223 119.7837 119.6367 120.5791 119.9459 121.9417 118.1035 120.7692 118.7402 120.4906 155.4973 103.8982 117.9651 57.5078 120.8246 118.5651 120.0342 120.4519 121.682 120.4581 117.8275 119.5158 110.5778 108.5858 109.5295 109.9482 108.4659 109.7245 117.0534 109.2638 110.5367 110.9455 108.6085 110.3632 107.0791 109.9239 110.8651 110.0724 109.2671 109.805 106.8546 110.0291 112.5294 109.8113 108.933 109.1845 106.2434 110.4802 109.634 110.9958 108.6442 106.922 110.1049 110.2227 121.4099 105.7053 110.7481 109.4266 110.6253 111.415 108.3781 110.0703 106.8549 109.8493 110.369 110.5677 110.0152 109.3046 106.6826 109.5239 110.9083 110.859 108.6665 109.8394 106.989 110.7582 109.4155 110.9108 108.5073 107.0095 110.1878 157.3986 110.117 104.1602 129.0879 110.6134 109.7526 111.5024 110.3338 108.6854 109.7413 106.7626 109.5298 110.6521 110.8882 108.6441 110.134 106.9392 109.4077 110.69 110.8779 108.6504 110.1938 106.9731 110.9481 109.6872 110.4626 108.8887 106.8705 109.933 97.9901 121.2887 110.2631 110.1865 109.3668 110.851 110.897 108.4308 110.4978 106.7453 109.7 110.9524 110.5895 108.7043 109.9485 106.8907 109.5324 111.2549 110.6318 108.696 109.9352 106.7359 110.8599 109.7439 110.9668 108.5339 106.6348 110.0305 123.4764 115.3606 57.8468 122.502 110.7192 110.1967 125.5207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A166 A167 A168 A169 15 20 15 20 16 21 16 21 38 52 38 52 14 19 14 19 -1 -1 -2 -2 181.6548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.0629 172.498 178.6986 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 12 12 18 18 2 18 2 2 12 12 1 1 24 24 1 3 2 2 17 17 2 15 18 19 17 17 19 19 17 18 11 11 15 15 6 6 15 15 6 6 11 11 5 5 24 24 5 7 6 6 8 8 7 7 13 13 9 9 81 81 9 11 5 5 10 10 1 1 11 78 11 11 76 76 3 3 5 5 1 1 1 4 4 4 4 18 18 22 22 23 23 31 31 31 32 32 32 37 37 37 26 31 32 25 25 29 29 30 30 33 33 33 34 34 34 38 38 38 28 28 33 33 34 34 27 35 36 45 45 45 46 46 46 51 51 51 40 45 46 39 43 52 39 39 43 43 44 44 47 47 47 48 48 48 52 52 52 42 42 47 47 48 48 41 49 50 59 59 59 60 60 60 65 65 65 54 54 59 59 60 60 53 57 58 61 61 61 62 62 62 66 66 66 56 61 62 55 55 63 63 64 64 73 73 73 74 74 74 79 79 79 68 73 74 67 71 72 75 75 75 76 76 76 80 80 80 70 75 80 70 75 76 69 69 77 77 79 79 69 77 78 14 70 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 67 67 67 67 67 67 67 67 67 67 67 67 68 68 68 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 70 70 70 70 70 70 70 70 70 78 78 2 2 2 2 12 12 18 18 18 18 3 3 3 3 24 24 15 15 15 15 17 17 17 17 18 18 18 18 19 19 6 6 6 6 11 11 11 11 15 15 15 15 7 7 7 7 24 24 9 9 9 9 10 10 10 10 11 11 11 11 81 81 14 14 14 14 65 65 76 76 78 78 78 78 38 38 38 38 20 20 20 20 20 20 44 52 52 52 52 52 52 26 26 26 26 26 26 26 26 26 37 37 37 38 38 38 38 38 38 28 28 28 28 28 28 28 28 28 38 38 38 38 38 38 37 37 37 40 40 40 40 40 40 40 40 40 51 51 51 44 44 44 52 52 52 52 52 52 42 42 42 42 42 42 42 42 42 52 52 52 52 52 52 51 51 51 54 54 54 54 54 54 54 54 54 65 65 65 65 65 65 66 66 66 56 56 56 56 56 56 56 56 56 66 66 66 65 65 65 65 65 65 68 68 68 68 68 68 68 68 68 79 79 79 80 80 80 70 70 70 70 70 70 70 70 70 76 76 76 80 80 80 78 78 78 78 78 78 79 79 79 81 81 3 24 3 24 65 65 4 20 4 20 15 17 15 17 6 6 5 16 5 16 4 4 3 3 1 20 1 20 44 44 7 24 7 24 10 14 10 14 3 16 3 16 8 9 8 9 2 2 10 13 10 13 11 81 11 81 5 14 5 14 78 78 76 78 76 78 53 56 69 69 70 81 70 81 26 27 26 27 21 22 23 21 22 23 40 40 41 40 41 40 41 29 30 38 29 30 38 29 30 38 28 28 28 16 27 16 27 16 27 35 36 37 35 36 37 35 36 37 16 26 16 26 16 26 25 25 25 43 44 52 43 44 52 43 44 52 42 42 42 19 19 19 21 41 21 41 21 41 49 50 51 49 50 51 49 50 51 21 40 21 40 21 40 39 39 39 57 58 66 57 58 66 57 58 66 12 56 12 56 12 56 55 55 55 63 64 65 63 64 65 63 64 65 54 54 54 12 53 12 53 12 53 71 72 80 71 72 80 71 72 80 70 70 70 69 69 69 77 78 79 77 78 79 77 78 79 14 14 14 68 68 68 14 81 14 81 14 81 67 67 67 10 10 -178.1851 0.2002 -0.0467 178.3386 70.8304 -107.3503 1.5071 179.3905 179.7296 -2.3869 179.3408 -0.6752 0.9945 -179.0215 173.2516 -8.4496 6.6567 177.9557 -173.3279 -2.0289 -0.1024 179.8814 1.5135 -178.5297 -2.247 179.8161 177.7944 -0.1425 109.6638 -70.38 -0.1585 179.097 179.4655 -1.279 0.1619 -179.8639 -179.4539 0.5203 -6.6264 -177.7983 172.9867 1.8148 -179.6634 0.0876 1.0575 -179.1915 8.4898 -172.2367 -0.0176 -179.7798 179.726 -0.0362 0.0206 -178.872 179.7806 0.8879 -0.0946 179.9317 178.8402 -1.1336 -178.0218 3.0659 -120.7623 178.9187 59.212 -1.107 -23.2107 96.4295 -107.008 7.52 115.5054 1.6515 26.4059 -87.4481 -159.3104 -34.343 6.8082 131.7755 -109.0177 11.6939 131.5006 68.9456 -170.3427 -50.5361 86.2106 -74.7537 153.6169 164.3326 32.7032 40.8155 -90.8139 -174.4954 -53.58 64.4308 -55.0305 65.8848 -176.1044 63.6029 -175.4817 -57.471 57.6305 -63.6268 178.3316 -178.0379 57.1777 60.817 -63.9674 -57.5788 177.6367 55.6951 175.4025 -62.7387 -65.9801 53.7273 175.5861 175.9001 -64.3925 57.4663 169.4847 -57.2456 -69.7988 63.471 47.5364 -179.1938 -57.8802 -178.4435 63.7033 -173.7995 -52.3202 65.4795 -54.4618 67.0175 -175.1828 64.2494 -174.2712 -56.4715 56.8617 -64.7162 177.8045 65.9645 -172.6546 -54.1997 -86.1145 56.0385 152.8407 -65.0064 33.9218 176.0748 54.734 174.3064 -63.9329 -65.1988 54.3737 176.1344 176.0969 -64.3307 57.43 73.3571 -56.6055 -165.4658 64.5716 -47.6902 -177.6528 -56.9721 -177.8797 64.3354 -174.7998 -55.0515 63.4453 -54.3136 65.4347 -176.0685 64.1484 -176.1033 -57.6065 -175.018 57.3303 63.9234 -63.7282 -53.6946 178.6538 57.3873 -64.0131 178.1082 54.0697 174.4103 -64.2587 -65.6322 54.7084 176.0394 175.8112 -63.8482 57.4828 -57.2323 64.0476 -178.0145 -170.6954 -57.2575 68.5127 -178.0494 -49.5102 63.9277 -173.6727 -53.5509 64.8862 -54.1684 65.9534 -175.6095 64.2196 -175.6586 -57.2215 56.2013 -65.2443 177.0483 57.7403 -63.5538 178.6231 53.8553 173.7348 -64.4451 -66.3392 53.5403 175.3604 175.1969 -64.9237 56.8965 -30.5519 -151.2397 90.2297 -57.5465 63.5567 -178.7252 -48.115 18.5363 73.1735 139.8248 -170.4931 -103.8418 -56.0241 -176.8532 65.6284 -2.5108 -104.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 805 A 765 A 1607 805 4620.9600171748 81 1.00e+00 60 T Berny optimization. local minimum Step number 143 out of a maximum of 486 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00063 0.00086 0.00107 0.00131 0.00159 0.00174 0.00217 0.00244 0.00313 0.00416 0.00583 0.00619 0.00663 0.00713 0.00766 0.00841 0.00898 0.00958 0.01018 0.01045 0.01128 0.01181 0.01214 0.01280 0.01342 0.01377 0.01476 0.01503 0.01665 0.01716 0.01805 0.01830 0.01849 0.01904 0.01947 0.01987 0.02035 0.02063 0.02104 0.02120 0.02152 0.02194 0.02221 0.02362 0.02394 0.02629 0.02785 0.02919 0.03094 0.03257 0.03402 0.03693 0.03834 0.03913 0.04246 0.04330 0.04425 0.04523 0.04625 0.04681 0.04793 0.04866 0.04937 0.05071 0.05113 0.05154 0.05253 0.05326 0.05421 0.05459 0.05562 0.05634 0.05642 0.05803 0.05867 0.05938 0.05989 0.06007 0.06097 0.06205 0.06330 0.06375 0.06389 0.06410 0.06438 0.06496 0.06546 0.06732 0.06842 0.07026 0.07229 0.07376 0.07836 0.08177 0.08335 0.08728 0.08908 0.08994 0.09118 0.09330 0.09363 0.09461 0.09486 0.09522 0.09910 0.10125 0.10280 0.10411 0.10688 0.10869 0.10961 0.11153 0.11465 0.11521 0.11563 0.11581 0.11649 0.11714 0.11763 0.11990 0.12110 0.12415 0.13163 0.13345 0.13450 0.14364 0.15018 0.15584 0.15866 0.15959 0.16088 0.16130 0.16568 0.16785 0.17071 0.17255 0.17628 0.18749 0.20544 0.20990 0.21607 0.21904 0.22555 0.23214 0.23631 0.23824 0.24280 0.24379 0.24897 0.25611 0.25743 0.26323 0.27505 0.28684 0.28826 0.28931 0.29454 0.30001 0.30530 0.30641 0.30716 0.31245 0.32103 0.32249 0.32479 0.32601 0.32624 0.32676 0.32684 0.32700 0.32716 0.32733 0.32757 0.32780 0.32841 0.32877 0.32900 0.32954 0.33066 0.33270 0.33518 0.33533 0.33563 0.33579 0.33602 0.33610 0.33632 0.33648 0.33656 0.33686 0.33750 0.33801 0.33894 0.33955 0.34106 0.34353 0.34396 0.34664 0.34692 0.34827 0.35428 0.35791 0.36026 0.36840 0.37764 0.37842 0.38481 0.38531 0.38716 0.38912 0.39769 0.40240 0.40896 0.41304 0.41482 0.41498 0.41758 0.41911 0.42302 0.42494 0.43086 0.43574 0.44137 0.45227 0.45856 0.46731 0.47419 0.47488 0.48993 0.50047 0.50666 0.53512 0.56259 0.63289 0.85846 0.92295 -6.03625255e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 2.56737 2.06210 2.58600 2.70677 2.61954 2.56943 2.49098 2.59678 2.66851 2.32711 2.65962 2.64187 2.63995 2.62652 2.61060 2.06226 2.64588 2.63782 2.06230 2.64316 2.06252 2.06245 4.11461 5.76150 4.22915 1.94803 3.39684 2.75987 4.69547 2.07683 2.07340 2.08073 4.32603 2.87406 2.09606 2.08038 2.68643 2.09402 2.07822 2.70259 2.86547 2.09358 2.07666 2.72102 2.07928 2.09515 2.69721 2.87025 2.08900 2.08012 2.70225 2.09586 2.07407 2.70655 2.87488 2.09658 2.08141 2.69273 2.08179 2.09876 2.68535 2.87097 2.09411 2.07673 2.70576 2.09645 2.08000 2.69283 2.87456 2.09669 2.08028 2.68951 2.08021 2.09553 2.69965 2.87264 2.09683 2.08014 2.69373 2.09506 2.07965 2.69773 2.87376 2.09474 2.07976 2.69722 2.08060 2.09422 2.69056 5.81975 2.13109 2.09613 2.05557 2.04723 2.09841 2.13734 2.05918 2.14189 2.08211 2.05493 2.14746 2.08079 2.07491 2.08294 2.12532 2.10495 2.12103 2.05718 2.06873 2.09368 2.12077 2.09577 2.08650 2.10092 2.08903 2.11033 2.08378 2.10802 2.07067 2.10448 2.61877 1.81621 2.45158 0.92723 2.11232 2.06317 2.10644 2.10345 2.12273 2.10588 2.05457 2.14990 1.92665 1.89603 1.92427 1.91790 1.89038 1.90862 2.04550 1.90733 1.92794 1.93743 1.89505 1.92535 1.87012 1.92006 1.93284 1.92399 1.90656 1.91569 1.86386 1.92018 1.96316 1.91729 1.90476 1.90612 1.85057 1.92815 1.91327 1.93744 1.89620 1.86629 1.92165 1.92207 2.11306 1.87054 1.93743 1.90621 1.92881 1.93877 1.89321 1.93214 1.86400 1.92065 1.91967 1.93438 1.91803 1.90674 1.86356 1.91008 1.93719 1.93656 1.89606 1.91694 1.86623 1.93082 1.91107 1.93473 1.89296 1.86904 1.92450 2.13852 1.91899 1.83133 2.02227 1.92890 1.91463 1.94676 1.92714 1.89438 1.91626 1.86376 1.91278 1.93101 1.93460 1.89639 1.92188 1.86643 1.90907 1.93158 1.93573 1.89617 1.92325 1.86740 1.93368 1.91498 1.92925 1.90094 1.86557 1.91871 1.70774 1.91207 1.92210 1.92215 1.91270 1.93347 1.93328 1.89598 1.92151 1.86616 1.91356 1.93739 1.93449 1.89867 1.91477 1.86407 1.91415 1.93811 1.93241 1.89898 1.91582 1.86353 1.93412 1.91090 1.93764 1.89794 1.86735 1.91510 1.80236 2.46147 0.92510 1.86756 1.92017 1.92975 1.85118 3.22409 3.09987 3.06124 3.29152 -3.11121 0.00872 -0.00087 3.11906 1.28957 -1.82146 -0.00345 -3.14133 3.10822 -0.02966 -3.13641 0.00196 0.02737 -3.11745 3.04929 -0.11512 0.07376 -3.12121 -3.06473 0.02349 0.00141 3.13974 -0.00557 3.13936 0.00669 -3.13851 -3.13810 -0.00012 1.80052 -1.33769 0.00399 3.13708 3.14002 -0.01007 -0.00619 3.13386 3.14110 -0.00203 -0.08316 3.11313 3.05270 -0.03419 -3.13841 0.00068 0.01139 -3.13271 0.10524 -3.04463 -0.00324 -3.14076 3.13577 -0.00175 0.00107 -3.12942 3.13856 0.00807 0.00370 -3.13631 3.13436 -0.00565 -3.07904 0.07363 -2.44202 3.00233 0.69803 -0.14080 -0.57272 1.42886 -2.10191 0.40625 1.33911 0.12511 0.21469 -0.99931 -2.91711 -0.69185 0.11677 2.34203 -2.17761 -0.07357 2.01765 0.96756 3.07159 -1.12037 2.08103 -1.00318 -3.10397 3.11684 1.01605 1.06889 -1.03190 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-0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00007 -0.00010 -0.00008 -0.00008 -0.00011 -0.00008 -0.00004 -0.00007 -0.00005 0.00011 0.00009 0.00009 0.00003 0.00008 0.00008 -0.00014 -0.00001 -0.00016 -0.00003 -0.00016 -0.00003 0.00003 0.00003 0.00003 0.00002 -0.00003 2.56737 2.06210 2.58600 2.70677 2.61954 2.56943 2.49098 2.59678 2.66851 2.32711 2.65962 2.64187 2.63995 2.62652 2.61059 2.06226 2.64588 2.63782 2.06230 2.64315 2.06253 2.06245 4.11428 5.76164 4.22926 1.94802 3.39691 2.75988 4.69551 2.07684 2.07340 2.08073 4.32584 2.87406 2.09606 2.08038 2.68644 2.09401 2.07822 2.70261 2.86547 2.09358 2.07666 2.72101 2.07928 2.09515 2.69721 2.87024 2.08900 2.08012 2.70225 2.09585 2.07406 2.70656 2.87488 2.09657 2.08141 2.69274 2.08179 2.09876 2.68535 2.87097 2.09412 2.07673 2.70576 2.09645 2.08000 2.69281 2.87456 2.09669 2.08028 2.68950 2.08021 2.09554 2.69965 2.87264 2.09683 2.08014 2.69373 2.09506 2.07965 2.69772 2.87377 2.09473 2.07976 2.69723 2.08060 2.09423 2.69055 5.81927 2.13109 2.09612 2.05557 2.04723 2.09841 2.13733 2.05918 2.14189 2.08211 2.05493 2.14746 2.08079 2.07492 2.08295 2.12531 2.10494 2.12103 2.05718 2.06874 2.09368 2.12077 2.09577 2.08650 2.10091 2.08903 2.11030 2.08381 2.10803 2.07065 2.10450 2.61895 1.81607 2.45138 0.92717 2.11232 2.06316 2.10645 2.10344 2.12273 2.10588 2.05456 2.14987 1.92663 1.89604 1.92427 1.91791 1.89039 1.90862 2.04549 1.90732 1.92796 1.93744 1.89505 1.92535 1.87011 1.92008 1.93285 1.92397 1.90656 1.91569 1.86386 1.92018 1.96316 1.91728 1.90476 1.90612 1.85057 1.92816 1.91326 1.93745 1.89620 1.86629 1.92165 1.92209 2.11303 1.87057 1.93743 1.90620 1.92882 1.93878 1.89320 1.93215 1.86399 1.92066 1.91968 1.93437 1.91803 1.90675 1.86356 1.91010 1.93718 1.93654 1.89606 1.91694 1.86623 1.93082 1.91107 1.93475 1.89296 1.86903 1.92451 2.13856 1.91902 1.83128 2.02229 1.92888 1.91464 1.94677 1.92714 1.89438 1.91625 1.86376 1.91277 1.93102 1.93460 1.89639 1.92189 1.86643 1.90907 1.93158 1.93573 1.89616 1.92325 1.86740 1.93368 1.91498 1.92925 1.90095 1.86556 1.91871 1.70769 1.91216 1.92210 1.92217 1.91270 1.93347 1.93328 1.89598 1.92151 1.86616 1.91355 1.93740 1.93450 1.89867 1.91477 1.86407 1.91418 1.93807 1.93242 1.89898 1.91583 1.86351 1.93410 1.91088 1.93766 1.89794 1.86735 1.91512 1.80246 2.46155 0.92520 1.86757 1.92018 1.92976 1.85123 3.22410 3.09998 3.06129 3.29139 -3.11122 0.00872 -0.00088 3.11907 1.28972 -1.82132 -0.00343 -3.14141 3.10825 -0.02973 -3.13638 0.00197 0.02737 -3.11745 3.04924 -0.11515 0.07377 -3.12130 -3.06470 0.02341 0.00139 3.13970 -0.00554 3.13940 0.00666 -3.13844 -3.13815 -0.00006 1.80048 -1.33772 0.00398 3.13707 3.14001 -0.01009 -0.00618 3.13384 3.14112 -0.00204 -0.08318 3.11322 3.05268 -0.03410 -3.13840 0.00068 0.01140 -3.13271 0.10528 -3.04459 -0.00324 -3.14075 3.13576 -0.00175 0.00107 -3.12942 3.13855 0.00805 0.00369 -3.13630 3.13436 -0.00563 -3.07905 0.07360 -2.44209 3.00241 0.69793 -0.14076 -0.57302 1.42856 -2.10190 0.40615 1.33914 0.12506 0.21484 -0.99924 -2.91696 -0.69168 0.11686 2.34213 -2.17756 -0.07352 2.01770 0.96751 3.07155 -1.12042 2.08087 -1.00339 -3.10416 3.11671 1.01593 1.06873 -1.03204 -3.03710 -0.92771 1.13107 -0.95327 1.15611 -3.06829 1.11867 -3.05513 -0.99635 1.00676 -1.11010 3.11324 -3.08084 0.98725 1.08471 -1.13039 -0.98004 3.08805 0.97111 3.06021 -1.09620 -1.15630 0.93279 3.05956 3.07003 -1.12406 1.00271 2.94975 -0.99104 -1.22602 1.11637 0.82423 -3.11657 -1.01452 -3.11885 1.10735 -3.02527 -0.90974 1.14694 -0.94389 1.17164 -3.05487 1.12184 -3.04582 -0.98914 1.00019 -1.12078 3.10467 0.68796 2.80506 -1.41207 -1.21706 0.97476 2.94694 -1.14443 0.87353 3.06535 0.95742 3.04277 -1.11329 -1.13513 0.95022 3.07734 3.07558 -1.12225 1.00487 1.09800 -0.98153 -3.07105 1.13260 -1.01678 -3.09631 -1.00344 -3.11115 1.11580 -3.05211 -0.96131 1.10620 -0.95258 1.13822 -3.07746 1.11685 -3.07554 -1.00803 2.99472 1.00102 0.88145 -1.11224 -1.16906 3.12043 1.00226 -1.11726 3.10850 0.94298 3.04255 -1.12175 -1.14554 0.95403 3.07291 3.06783 -1.11578 1.00310 -0.99867 1.11786 -3.10688 -2.85726 -0.99802 1.32006 -3.10389 -0.74059 1.11865 -3.04321 -0.94503 1.12356 -0.95142 1.14676 -3.06784 1.11648 -3.06853 -0.99994 1.00317 -1.11515 3.11146 0.98405 -1.13165 3.09653 0.95194 3.04539 -1.12067 -1.14746 0.94599 3.06312 3.06874 -1.12100 0.99613 -0.73775 -2.84614 1.37039 -0.98002 1.13580 -3.09177 -0.63519 0.26376 1.48028 2.37923 -2.76588 -1.86693 -1.00290 -3.11528 1.11174 -0.08616 -2.56387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001442 0.000284 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.142013e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 14 14 15 16 18 19 20 20 20 21 25 25 25 25 26 26 26 27 27 27 27 28 28 28 39 39 39 39 40 40 40 41 41 41 41 42 42 42 53 53 53 53 54 54 54 55 55 55 55 56 56 56 67 67 67 67 68 68 68 69 69 69 69 70 70 70 78 2 12 18 3 24 15 17 17 18 19 6 11 15 7 24 8 9 10 13 11 81 14 65 76 78 16 38 20 44 21 22 23 52 26 31 32 37 29 30 38 28 33 34 38 35 36 37 40 45 46 51 43 44 52 42 47 48 52 49 50 51 54 59 60 65 57 58 66 56 61 62 66 63 64 65 68 73 74 79 71 72 80 70 75 76 80 77 78 79 81 1.3586 1.0912 1.3685 1.4324 1.3862 1.3597 1.3182 1.3742 1.4121 1.2315 1.4074 1.398 1.397 1.3899 1.3815 1.0913 1.4001 1.3959 1.0913 1.3987 1.0914 1.0914 2.1774 3.0489 2.238 1.0309 1.7975 1.4605 2.4847 1.099 1.0972 1.1011 2.2892 1.5209 1.1092 1.1009 1.4216 1.1081 1.0997 1.4302 1.5163 1.1079 1.0989 1.4399 1.1003 1.1087 1.4273 1.5189 1.1054 1.1008 1.43 1.1091 1.0975 1.4322 1.5213 1.1095 1.1014 1.4249 1.1016 1.1106 1.421 1.5193 1.1082 1.099 1.4318 1.1094 1.1007 1.425 1.5212 1.1095 1.1008 1.4232 1.1008 1.1089 1.4286 1.5201 1.1096 1.1008 1.4255 1.1087 1.1005 1.4276 1.5207 1.1085 1.1006 1.4273 1.101 1.1082 1.4238 3.0797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 2 2 12 1 1 3 2 2 15 17 17 18 6 6 11 5 5 7 6 6 8 7 7 10 9 9 11 5 5 10 1 11 11 76 3 3 5 3 1 1 4 4 18 18 18 21 21 22 2 26 26 26 31 31 32 25 25 25 29 29 30 28 28 28 33 33 34 27 27 27 35 35 36 25 16 16 26 40 40 40 45 45 46 39 39 39 43 43 44 42 42 42 47 47 48 41 41 41 49 49 50 19 39 21 21 40 54 54 54 59 59 60 53 53 53 57 57 58 56 56 56 61 61 62 55 55 55 63 63 64 12 12 53 54 68 68 68 73 73 74 67 67 67 71 71 72 70 70 70 75 75 76 69 69 69 77 77 78 14 14 14 70 67 68 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 14 14 14 15 15 15 17 18 18 18 19 20 20 20 20 20 20 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 37 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 44 51 52 52 52 53 53 53 53 53 53 54 54 54 54 54 54 55 55 55 55 55 55 56 56 56 56 56 56 65 65 65 66 67 67 67 67 67 67 68 68 68 68 68 68 69 69 69 69 69 69 70 70 70 70 70 70 76 78 78 78 79 80 81 12 18 18 3 24 24 15 17 17 18 19 19 11 15 15 7 24 24 8 9 9 10 13 13 11 81 81 10 14 14 65 76 78 78 5 16 16 4 4 20 20 44 21 22 23 22 23 23 6 31 32 37 32 37 37 29 30 38 30 38 38 33 34 38 34 38 38 35 36 37 36 37 37 28 26 27 27 45 46 51 46 51 51 43 44 52 44 52 52 47 48 52 48 52 52 49 50 51 50 51 51 40 42 40 41 41 59 60 65 60 65 65 57 58 66 58 66 66 61 62 66 62 66 66 63 64 65 64 65 65 53 56 56 55 73 74 79 74 79 79 71 72 80 72 80 80 75 76 80 76 80 80 77 78 79 78 79 79 69 70 81 81 70 69 78 122.1023 120.0991 117.7754 117.2976 120.2299 122.4603 117.9824 122.7212 119.2962 117.7388 123.0402 119.2207 118.8837 119.3439 121.7717 120.6045 121.5263 117.8676 118.5297 119.9588 121.5114 120.0785 119.5474 120.3737 119.6927 120.9127 119.3916 120.7809 118.6409 120.5781 150.0447 104.061 140.465 53.1263 121.027 118.2109 120.6903 120.5189 121.6234 120.6579 117.7184 123.1803 110.3888 108.6347 110.2527 109.8876 108.3106 109.3561 117.1983 109.2821 110.463 111.0067 108.5784 110.3142 107.15 110.0112 110.7437 110.2367 109.238 109.761 106.7915 110.018 112.4807 109.8527 109.1347 109.2127 106.0296 110.4749 109.6223 111.0073 108.6441 106.9305 110.1022 110.1267 121.0694 107.1741 111.0064 109.2176 110.5125 111.0835 108.4731 110.7035 106.7996 110.0454 109.9887 110.8321 109.895 109.2483 106.7741 109.4396 110.9925 110.9567 108.6362 109.8327 106.9269 110.6278 109.4961 110.8519 108.4585 107.0882 110.2659 122.5284 109.9499 104.9274 115.8677 110.5179 109.7003 111.5411 110.417 108.5402 109.7933 106.7858 109.5941 110.6387 110.8444 108.6549 110.1158 106.9384 109.3815 110.6716 110.9092 108.6424 110.194 106.9942 110.7918 109.7204 110.5378 108.916 106.8891 109.9341 97.8464 109.5537 110.1282 110.1313 109.5898 110.7794 110.7688 108.6318 110.0943 106.923 109.6391 111.0042 110.8384 108.7859 109.7085 106.8035 109.6725 111.0454 110.7189 108.8033 109.7686 106.7722 110.8167 109.4867 111.0188 108.744 106.9915 109.727 103.2676 141.0318 53.0043 107.0035 110.0179 110.5665 106.0647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A166 A167 A168 15 20 15 16 21 16 38 52 38 14 19 14 -1 -1 -2 184.7265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.6096 175.3959 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 12 12 18 18 2 18 2 2 12 12 1 1 24 24 1 3 2 2 17 17 2 15 18 19 17 17 19 19 17 18 11 11 15 15 6 6 15 15 6 6 11 11 5 5 24 24 5 7 6 6 8 8 7 7 13 13 9 9 81 81 9 11 5 5 10 10 1 1 11 78 11 11 76 76 3 3 5 5 1 1 1 4 4 4 4 18 18 22 22 23 23 31 31 31 32 32 32 37 37 37 26 31 32 25 25 29 29 30 30 33 33 33 34 34 34 38 38 38 28 28 33 33 34 34 27 35 36 45 45 45 46 46 46 51 51 51 40 45 46 39 43 52 39 39 43 43 44 44 47 47 47 48 48 48 52 52 52 42 42 47 47 48 48 41 49 50 59 59 59 60 60 60 65 65 65 54 54 59 59 60 60 53 57 58 61 61 61 62 62 62 66 66 66 56 61 62 55 55 63 63 64 64 73 73 73 74 74 74 79 79 79 68 73 74 67 71 72 75 75 75 76 76 76 80 80 80 70 75 80 70 75 76 69 69 77 77 79 79 69 77 78 14 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 20 20 20 20 20 20 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 39 39 39 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 42 42 42 53 53 53 53 53 53 53 53 53 53 53 53 53 53 53 54 54 54 55 55 55 55 55 55 55 55 55 55 55 55 56 56 56 56 56 56 67 67 67 67 67 67 67 67 67 67 67 67 68 68 68 69 69 69 69 69 69 69 69 69 69 69 69 69 69 69 70 70 70 70 70 70 70 70 70 78 2 2 2 2 12 12 18 18 18 18 3 3 3 3 24 24 15 15 15 15 17 17 17 17 18 18 18 18 19 19 6 6 6 6 11 11 11 11 15 15 15 15 7 7 7 7 24 24 9 9 9 9 10 10 10 10 11 11 11 11 81 81 14 14 14 14 65 65 76 76 78 78 78 78 38 38 38 38 20 20 20 20 20 20 44 52 52 52 52 52 52 26 26 26 26 26 26 26 26 26 37 37 37 38 38 38 38 38 38 28 28 28 28 28 28 28 28 28 38 38 38 38 38 38 37 37 37 40 40 40 40 40 40 40 40 40 51 51 51 44 44 44 52 52 52 52 52 52 42 42 42 42 42 42 42 42 42 52 52 52 52 52 52 51 51 51 54 54 54 54 54 54 54 54 54 65 65 65 65 65 65 66 66 66 56 56 56 56 56 56 56 56 56 66 66 66 65 65 65 65 65 65 68 68 68 68 68 68 68 68 68 79 79 79 80 80 80 70 70 70 70 70 70 70 70 70 76 76 76 80 80 80 78 78 78 78 78 78 79 79 79 81 3 24 3 24 65 65 4 20 4 20 15 17 15 17 6 6 5 16 5 16 4 4 3 3 1 20 1 20 44 44 7 24 7 24 10 14 10 14 3 16 3 16 8 9 8 9 2 2 10 13 10 13 11 81 11 81 5 14 5 14 78 78 76 78 76 78 53 56 69 69 70 81 70 81 26 27 26 27 21 22 23 21 22 23 40 40 41 40 41 40 41 29 30 38 29 30 38 29 30 38 28 28 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23.2763 76.7255 7.1682 12.3011 -57.2563 -167.1382 -39.64 6.6903 134.1886 -124.7676 -4.2154 115.6027 55.437 175.9893 -64.1927 119.2342 -57.4779 -177.8443 178.5816 58.2152 61.2428 -59.1236 -174.0123 -53.1546 64.8059 -54.6181 66.2395 -175.8 64.0954 -175.047 -57.0864 57.684 -63.6041 178.3757 -176.5218 56.5631 62.1473 -64.7678 -56.1542 176.9308 55.6402 175.3368 -62.808 -66.252 53.4445 175.2997 175.8992 -64.4043 57.4509 169.0097 -56.7803 -70.2441 63.9659 47.2261 -178.5639 -58.1288 -178.6976 63.4458 -173.3343 -52.124 65.715 -54.0798 67.1306 -175.0305 64.2778 -174.5118 -56.6729 57.3104 -64.2123 177.8872 39.4155 160.7159 -80.9083 -69.7385 55.8448 168.8406 -65.5761 50.043 175.6263 54.8572 174.3395 -63.7865 -65.0366 54.4457 176.3197 176.2191 -64.2986 57.5755 62.9183 -56.2338 -175.9509 64.8969 -58.2501 -177.4022 -57.4969 -178.2602 63.9255 -174.8731 -55.0788 63.3805 -54.579 65.2153 -176.3253 63.9908 -176.2149 -57.7556 171.5799 57.3538 50.4991 -63.727 -66.9871 178.7868 57.4256 -64.0144 178.1042 54.0304 174.3268 -64.2703 -65.6337 54.6628 176.0656 175.7752 -63.9284 57.4745 -57.2205 64.0473 -178.0119 -163.7099 -57.1827 75.633 -177.8398 -42.4335 64.0937 -174.3625 -54.1458 64.3753 -54.5114 65.7053 -175.7736 63.9703 -175.813 -57.2918 57.4777 -63.8925 178.2742 56.3821 -64.8392 177.4179 54.5463 174.4938 -64.2051 -65.7402 54.2072 175.5084 175.8282 -64.2243 57.0768 -42.2763 -163.0769 78.5126 -56.1532 65.0719 -177.1503 -36.3856 15.1128 84.8234 136.3218 -158.4638 -106.9654 -57.4636 -178.4945 63.6963 -4.9378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1.74007 1.74322 1.74400 1.74558 1.74641 1.74841 1.74898 1.75314 1.75498 1.75595 1.75783 1.76408 1.76601 1.76755 1.77316 1.77635 1.78744 1.79014 1.79306 1.79940 1.80655 1.81175 1.81702 1.82129 1.82384 1.82739 1.83233 1.83268 1.84598 1.84979 1.85257 1.85436 1.85969 1.86428 1.86781 1.87383 1.88471 1.88866 1.89968 1.90112 1.90973 1.91107 1.92301 1.93053 1.93419 1.93596 1.94314 1.94943 1.95851 1.97419 1.97936 1.98249 1.98850 1.99195 1.99364 1.99535 1.99849 2.00059 2.00100 2.00580 2.01125 2.01599 2.01840 2.02490 2.02775 2.03575 2.04113 2.04909 2.05051 2.05232 2.05468 2.06051 2.06117 2.06661 2.07052 2.07505 2.08570 2.10166 2.10504 2.10734 2.11132 2.11734 2.11900 2.12236 2.12432 2.13131 2.13465 2.13827 2.14176 2.14231 2.16019 2.18331 2.18785 2.19128 2.21543 2.21990 2.22437 2.22735 2.23122 2.25730 2.25844 2.25918 2.27020 2.27696 2.30821 2.31565 2.33956 2.34031 2.34983 2.34994 2.35433 2.35977 2.37312 2.37448 2.38196 2.38938 2.39010 2.39852 2.41075 2.42496 2.42671 2.42897 2.43072 2.43354 2.43460 2.44045 2.44279 2.44524 2.44930 2.45551 2.46249 2.46758 2.46943 2.46987 2.47218 2.47383 2.47731 2.48599 2.48820 2.49079 2.49855 2.50048 2.50513 2.51026 2.52016 2.52482 2.53332 2.54965 2.55963 2.56107 2.56209 2.56761 2.56971 2.59053 2.60423 2.60599 2.61653 2.62158 2.64240 2.64995 2.68972 2.69894 2.71619 2.74650 2.78009 2.79198 2.80429 2.85108 2.85963 2.88162 2.90949 2.91213 2.92012 2.92386 2.97432 2.97602 2.97681 2.97874 2.98877 3.00123 3.00498 3.00584 3.00782 3.01228 3.01270 3.01635 3.01748 3.02234 3.02533 3.02922 3.03170 3.04176 3.07822 3.08093 3.08441 3.09592 3.11062 3.12793 3.21286 3.22648 3.23731 3.23953 3.24534 3.27027 3.27641 3.27745 3.28321 3.28882 3.31314 3.31421 3.32080 3.32328 3.32359 3.32721 3.33831 3.33972 3.41809 3.46719 3.53432 3.64851 3.69605 1-A. Mulliken charges: 1 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 C C C C C C C H C C C H H H N H N N O C H H H O C C C C H H H H H H H H O O C C C C H H H H H H H H O O C C C C H H H H H H H H O O C C C C H H H H H H H H O O H 0.133032 0.040903 0.182551 0.212986 0.074520 0.127658 -0.021383 -0.017578 0.036544 0.035495 0.005807 0.039841 -0.025158 -0.037603 -0.124788 0.108653 -0.272954 -0.224655 -0.310422 0.061235 0.057325 0.032929 0.043748 -0.259513 0.172196 0.109700 0.121965 0.159555 0.016980 0.036784 0.011244 0.020828 0.011419 0.043165 0.022459 0.013995 -0.330361 -0.361847 0.137067 0.141894 0.143637 0.144462 0.004283 0.026170 0.019795 0.011030 0.008678 0.011043 0.011314 0.001140 -0.333850 -0.326781 0.119896 0.162354 0.160957 0.121709 0.007435 0.020114 0.014712 0.027651 0.008009 0.018897 0.024326 0.013824 -0.338201 -0.328086 0.141623 0.144702 0.147393 0.108331 0.012963 0.020959 0.010103 0.019154 0.016560 0.023476 0.022814 0.032005 -0.328730 -0.320235 -0.031851 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8485 4.0275 1.2035 5.0778 -203.8937 -244.7397 -245.2399 -12.4169 -10.5978 -3.1570 27.3974 -13.4486 -13.9488 -12.4169 -10.5978 -3.1570 36.6190 58.7077 -12.0208 32.8618 169.2004 46.6681 20.4362 -32.8281 43.2028 -6.6605 -28259.5073 -13746.6961 -1500.8844 -160.6185 -552.4644 150.1321 175.3798 -63.3747 45.3021 -7819.9342 -5459.1973 -2612.1117 -335.0642 -243.8530 17.4205 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1970.2409863 4.552E-9 2.933E-6 21.1202138,-10.5616672,-10.5585466,-7.4101558,-8.2020948,-2.7014225 C01 [X(C27H41N3O10)] 1.0462255 1.6131811 0.5422751 -0.000006951 -0.000006991 0.000003665 0.000002474 -0.000001199 -0.000000818 0.000002594 0.000000436 0.000001372 0.000007390 0.000001030 -0.000004177 -0.000000778 -0.000000977 -0.000002231 -0.000002824 -0.000001233 0.000000337 -0.000000055 0.000001126 0.000001150 -0.000000398 -0.000000478 0.000000807 0.000001303 0.000001357 -0.000000723 -0.000004481 -0.000006595 -0.000000222 0.000004512 0.000004330 0.000001352 0.000003599 0.000003979 -0.000007408 0.000000049 -0.000000667 0.000001327 -0.000004143 0.000000267 -0.000002110 -0.000002527 -0.000002138 -0.000000458 -0.000001428 0.000004547 0.000001203 0.000001518 -0.000000366 -0.000000342 0.000000592 0.000009440 0.000003029 -0.000004600 -0.000002452 0.000004427 -0.000000718 -0.000002137 -0.000000776 0.000000209 -0.000008921 0.000000643 0.000000208 0.000000148 -0.000000647 0.000000203 0.000002408 -0.000002527 0.000001650 0.000002605 0.000001189 0.000000869 0.000000788 -0.000000552 0.000011534 0.000000012 0.000002936 0.000001566 0.000004988 -0.000002204 0.000003944 -0.000001488 0.000000143 -0.000001378 0.000001084 -0.000002240 0.000000035 0.000000219 -0.000000466 -0.000000572 0.000001554 -0.000000326 0.000000119 -0.000000337 0.000000227 0.000000718 -0.000000467 -0.000000190 -0.000001396 0.000000272 0.000000063 0.000000226 -0.000000325 -0.000000658 -0.000000438 0.000000564 -0.000000466 -0.000003200 0.000000714 -0.000002006 -0.000009356 -0.000007711 -0.000000356 0.000002878 -0.000003159 0.000004151 0.000002153 -0.000001757 -0.000003888 -0.000003124 -0.000003950 0.000001033 0.000001421 0.000002194 0.000000890 -0.000001058 -0.000001017 -0.000003224 -0.000002888 0.000000733 0.000001963 0.000001883 -0.000000543 -0.000001574 -0.000000544 0.000000427 -0.000002396 0.000000395 0.000000320 -0.000001798 0.000000010 -0.000001565 0.000000215 0.000000257 -0.000002044 -0.000000736 -0.000001564 -0.000001137 0.000000225 -0.000002265 0.000000650 -0.000004184 0.000004698 0.000008556 -0.000000649 0.000002559 0.000002242 0.000003424 -0.000004361 -0.000002383 -0.000003873 0.000005134 0.000000298 -0.000003777 -0.000004978 -0.000000069 0.000001631 -0.000000213 -0.000000544 0.000002093 -0.000000331 0.000000150 0.000000108 0.000000206 -0.000000900 0.000001131 -0.000000155 -0.000001632 -0.000000069 -0.000001608 0.000000508 -0.000000746 -0.000000970 -0.000000387 0.000001332 0.000000713 -0.000000461 0.000001092 0.000001232 -0.000000210 -0.000000817 -0.000003171 -0.000001664 -0.000001500 0.000000180 0.000000329 0.000008530 -0.000000254 0.000000899 -0.000000253 -0.000001612 0.000002621 0.000001337 0.000005099 -0.000001578 0.000011867 0.000009508 0.000002081 -0.000007850 -0.000001267 -0.000000164 -0.000000240 -0.000000638 0.000000791 0.000001382 0.000002225 -0.000001206 0.000000527 -0.000000526 0.000000643 0.000000467 -0.000002769 0.000001608 0.000001348 -0.000002217 0.000000192 -0.000001351 -0.000000320 -0.000000969 0.000000032 -0.000008128 0.000002435 0.000002594 -0.000002632 -0.000000076 0.000000677 0.000003085 0.000002346 -0.000001384 0.000003886 0.000000003 0.000000292 526.3029999999997 AuxInfo=1/0/N:20,10,9,11,7,1,5,6,2,3,4,15,17,18,19,24;25,26,28,27,37,38;39,40,42,41,51,52;53,54,56,55,65,66;67,68,70,69,79,80/E:;4*(1,2,3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1;;;;/rA:81C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHOCCCCHHHHHHHHOOCCCCHHHHHHHHOOCCCCHHHHHHHHOOCCCCHHHHHHHHOOH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;s2s6;;s25;;s27;s26;s26;s25;s25;s27;s27;s28;s28;s25s28;s26s27;;s39;;s41;s40;s40;s39;s39;s41;s41;s42;s42;s39s42;s40s41;;s53;;s55;s54;s54;s53;s53;s55;s55;s56;s56;s53s56;s54s55;;s67;;s69;s68;s68;s67;s67;s69;s69;s70;s70;s67s70;s68s69;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 20-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RB3LYP TD-FC CC-pVDZ SP # td=(nstates=10) b3lyp/cc-pvdz scrf=(smd,solvent=1,4-dioxane)empiricaldispersion=gd3bj geom=check guess=check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526.3029999999997 AuxInfo=1/0/N:20,10,9,11,7,1,5,6,2,3,4,15,17,18,19,24;25,26,28,27,37,38;39,40,42,41,51,52;53,54,56,55,65,66;67,68,70,69,79,80/E:;4*(1,2,3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1;;;;/rA:81C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHOCCCCHHHHHHHHOOCCCCHHHHHHHHOOCCCCHHHHHHHHOOCCCCHHHHHHHHOOH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;s2s6;;s25;;s27;s26;s26;s25;s25;s27;s27;s28;s28;s25s28;s26s27;;s39;;s41;s40;s40;s39;s39;s41;s41;s42;s42;s39s42;s40s41;;s53;;s55;s54;s54;s53;s53;s55;s55;s56;s56;s53s56;s54s55;;s67;;s69;s68;s68;s67;s67;s69;s69;s70;s70;s67s70;s68s69;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; mem=400MW nprocshared=16 chk=tCo-H+4dioxane_b3_ccpVDZ.chk # td=(nstates=10) b3lyp/cc-pvdz scrf=(smd,solvent=1,4-dioxane) empiric 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=16,11=9,14=-4,25=1,30=1,70=32201,72=31,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=31/2 8/6=1,10=1,108=10/1 9/41=10,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 title Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "tCo-H+4dioxane_b3_ccpVDZ.chk" Charge = 0 Multiplicity = 1 CC-pVDZ (5D, 7F) 805 A 765 A 765 1607 805 152 152 4637.8279666794 81 81 81 1.00e+00 60 T 0.0880552 0.0400666 0.0290363 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 1 Singlet-A 3.5177 352.45 0.1904 0.000 152 153 0.69365 152 155 0.11861 -1970.11171193 2 Singlet-A 4.2255 293.42 0.0958 0.000 151 153 -0.20038 152 154 0.59482 152 155 -0.27383 3 Singlet-A 4.3841 282.80 0.0404 0.000 151 153 0.12120 152 154 0.30894 152 155 0.59394 4 Singlet-A 4.6015 269.44 0.2943 0.000 151 153 0.65283 152 154 0.10819 152 155 -0.19327 5 Singlet-A 4.7788 259.45 0.0097 0.000 146 153 0.21109 150 153 0.66528 6 Singlet-A 4.8798 254.08 0.0006 0.000 144 153 -0.19085 146 153 0.56368 148 153 -0.26376 150 153 -0.22764 7 Singlet-A 5.1020 243.01 0.0072 0.000 146 153 0.24222 148 153 0.63973 8 Singlet-A 5.1560 240.47 0.0855 0.000 144 153 -0.12990 145 153 0.43456 147 153 -0.22984 149 153 0.21879 151 154 0.39370 152 154 -0.11613 9 Singlet-A 5.1599 240.29 0.0285 0.000 143 153 -0.16852 144 153 0.41096 145 153 0.19647 146 153 0.24359 147 153 0.31946 149 153 -0.18524 151 154 0.21349 10 Singlet-A 5.1867 239.04 0.0036 0.000 143 153 -0.16277 144 153 0.42721 145 153 -0.10185 147 153 -0.31735 149 153 0.39603 151 154 -0.10168 PT15928.300S 2024-01-20T19:56:16.000 -19.19515 -19.15832 -19.15090 -19.14888 -19.14401 -19.14164 -19.14059 -19.13609 -19.12911 -19.08779 -14.38019 -14.36269 -14.31125 -10.29450 -10.27924 -10.25441 -10.24909 -10.23897 -10.23754 -10.23523 -10.23419 -10.23360 -10.23319 -10.23283 -10.23216 -10.23196 -10.23156 -10.23015 -10.22981 -10.22739 -10.22533 -10.22359 -10.22234 -10.21370 -10.21273 -10.21180 -10.19305 -10.19213 -10.18798 -10.18439 -1.09636 -1.05902 -1.05767 -1.05691 -1.04308 -1.03704 -1.02112 -1.02060 -1.01968 -1.00615 -0.97939 -0.95343 -0.89780 -0.85105 -0.79143 -0.78038 -0.77871 -0.77855 -0.76531 -0.75354 -0.74033 -0.70128 -0.69705 -0.69561 -0.69521 -0.68239 -0.66840 -0.66356 -0.66170 -0.66139 -0.65808 -0.64838 -0.62461 -0.58350 -0.57813 -0.57599 -0.57449 -0.57043 -0.56245 -0.55586 -0.52160 -0.50815 -0.50780 -0.50234 -0.50005 -0.49235 -0.48162 -0.48040 -0.47938 -0.47888 -0.47868 -0.47581 -0.47538 -0.47509 -0.47415 -0.47113 -0.47032 -0.46952 -0.46629 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0.24563 0.24806 0.24820 0.25156 0.25486 0.25622 0.25843 0.26177 0.26278 0.26881 0.27019 0.28500 0.30477 0.31106 0.31442 0.32967 0.33530 0.35077 0.35794 0.38823 0.39373 0.39773 0.41825 0.42195 0.42338 0.43102 0.43258 0.44458 0.44934 0.45107 0.45519 0.45808 0.45844 0.45893 0.46102 0.46291 0.46546 0.46621 0.46728 0.46909 0.46981 0.47126 0.47446 0.47630 0.48094 0.48250 0.48739 0.49008 0.49235 0.49343 0.49588 0.49819 0.50028 0.50398 0.50894 0.51191 0.51282 0.51461 0.51959 0.52273 0.52433 0.52655 0.52951 0.53146 0.53414 0.53631 0.54208 0.54682 0.55206 0.55610 0.56155 0.56390 0.56820 0.57550 0.57556 0.58172 0.58505 0.58809 0.59254 0.59534 0.59931 0.60236 0.60520 0.60949 0.61052 0.61521 0.61683 0.61862 0.62058 0.62514 0.62672 0.62803 0.62979 0.63138 0.63506 0.63695 0.64311 0.64454 0.64615 0.64721 0.65034 0.65574 0.66095 0.66639 0.66808 0.67083 0.67376 0.67942 0.67965 0.68397 0.68564 0.68909 0.68993 0.69267 0.69748 0.70034 0.70217 0.70737 0.70824 0.71063 0.71868 0.71923 0.72480 0.72936 0.73325 0.73970 0.74735 0.74982 0.75438 0.76006 0.76871 0.77325 0.78362 0.79275 0.81298 0.81951 0.82941 0.83445 0.84007 0.84432 0.84899 0.85495 0.85770 0.86340 0.86451 0.86804 0.86844 0.87313 0.87568 0.87909 0.88407 0.89033 0.89284 0.89751 0.90331 0.91075 0.91683 0.92216 0.92967 0.94402 0.94561 0.94793 0.95175 0.95474 0.95843 0.96171 0.96876 0.97114 0.97593 0.98156 0.98635 0.99068 0.99433 0.99689 1.00814 1.01962 1.02194 1.02892 1.03227 1.03659 1.04405 1.04941 1.06320 1.06521 1.07945 1.08158 1.08438 1.08727 1.09129 1.10943 1.11941 1.12471 1.12812 1.14353 1.15445 1.15603 1.16336 1.16739 1.17151 1.17765 1.18339 1.18789 1.18970 1.19737 1.20021 1.20451 1.21208 1.21392 1.22022 1.22780 1.22863 1.23267 1.23640 1.23786 1.24450 1.24871 1.25134 1.25540 1.26155 1.26360 1.27070 1.27435 1.28224 1.28731 1.29209 1.29963 1.30339 1.30898 1.31357 1.32138 1.32651 1.33137 1.33716 1.34028 1.34227 1.34621 1.34946 1.36083 1.36877 1.36894 1.38153 1.39160 1.40420 1.42303 1.42433 1.42825 1.43230 1.43721 1.45279 1.45894 1.46362 1.47096 1.47790 1.48168 1.48416 1.49057 1.49465 1.50557 1.51290 1.51577 1.51897 1.52290 1.52612 1.52748 1.52948 1.53634 1.54473 1.54666 1.55112 1.56278 1.57073 1.58043 1.58449 1.58702 1.58929 1.58987 1.59416 1.59488 1.59826 1.60192 1.60229 1.60327 1.60413 1.60607 1.60980 1.61455 1.61588 1.61971 1.62243 1.62706 1.62943 1.63350 1.63848 1.64253 1.64682 1.64758 1.65113 1.65352 1.65580 1.65631 1.66058 1.66292 1.66517 1.66560 1.66755 1.66876 1.67056 1.67247 1.67544 1.67577 1.67855 1.67913 1.67999 1.68268 1.68694 1.69671 1.70080 1.70223 1.70805 1.71202 1.72374 1.72859 1.72954 1.73116 1.73438 1.73823 1.73963 1.74007 1.74322 1.74400 1.74558 1.74641 1.74841 1.74898 1.75314 1.75498 1.75595 1.75783 1.76408 1.76601 1.76755 1.77316 1.77635 1.78744 1.79014 1.79305 1.79940 1.80655 1.81175 1.81702 1.82129 1.82384 1.82739 1.83233 1.83268 1.84598 1.84979 1.85257 1.85436 1.85969 1.86428 1.86781 1.87383 1.88471 1.88866 1.89968 1.90112 1.90973 1.91107 1.92301 1.93053 1.93419 1.93596 1.94314 1.94943 1.95851 1.97419 1.97936 1.98249 1.98850 1.99195 1.99364 1.99535 1.99849 2.00059 2.00100 2.00580 2.01125 2.01599 2.01840 2.02490 2.02775 2.03575 2.04113 2.04909 2.05051 2.05232 2.05468 2.06051 2.06117 2.06661 2.07052 2.07505 2.08570 2.10166 2.10504 2.10734 2.11132 2.11734 2.11900 2.12236 2.12432 2.13131 2.13465 2.13827 2.14176 2.14231 2.16019 2.18331 2.18785 2.19128 2.21543 2.21990 2.22437 2.22735 2.23122 2.25730 2.25844 2.25918 2.27020 2.27696 2.30821 2.31565 2.33956 2.34031 2.34983 2.34994 2.35433 2.35977 2.37312 2.37448 2.38196 2.38938 2.39010 2.39852 2.41075 2.42496 2.42671 2.42897 2.43072 2.43354 2.43460 2.44045 2.44279 2.44524 2.44930 2.45551 2.46249 2.46758 2.46943 2.46987 2.47218 2.47383 2.47731 2.48599 2.48820 2.49079 2.49855 2.50049 2.50513 2.51026 2.52016 2.52482 2.53332 2.54964 2.55963 2.56107 2.56209 2.56761 2.56971 2.59053 2.60423 2.60599 2.61653 2.62158 2.64240 2.64995 2.68972 2.69894 2.71619 2.74650 2.78009 2.79198 2.80429 2.85108 2.85963 2.88162 2.90949 2.91213 2.92012 2.92386 2.97432 2.97602 2.97681 2.97874 2.98877 3.00123 3.00498 3.00584 3.00782 3.01228 3.01270 3.01635 3.01748 3.02234 3.02533 3.02922 3.03170 3.04176 3.07822 3.08093 3.08441 3.09592 3.11062 3.12793 3.21286 3.22648 3.23731 3.23953 3.24534 3.27027 3.27641 3.27745 3.28321 3.28882 3.31314 3.31421 3.32080 3.32328 3.32359 3.32721 3.33831 3.33972 3.41809 3.46719 3.53432 3.64851 3.69605 1-A. Mulliken charges: 1 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 C C C C C C C H C C C H H H N H N N O C H H H O C C C C H H H H H H H H O O C C C C H H H H H H H H O O C C C C H H H H H H H H O O C C C C H H H H H H H H O O H 0.133033 0.040901 0.182551 0.212988 0.074517 0.127658 -0.021382 -0.017578 0.036545 0.035496 0.005806 0.039841 -0.025159 -0.037603 -0.124790 0.108653 -0.272955 -0.224651 -0.310424 0.061235 0.057325 0.032929 0.043747 -0.259512 0.172196 0.109700 0.121965 0.159555 0.016980 0.036784 0.011244 0.020828 0.011419 0.043165 0.022459 0.013995 -0.330361 -0.361848 0.137067 0.141893 0.143638 0.144461 0.004283 0.026170 0.019795 0.011029 0.008678 0.011043 0.011314 0.001140 -0.333851 -0.326781 0.119895 0.162354 0.160957 0.121709 0.007436 0.020114 0.014712 0.027652 0.008009 0.018897 0.024326 0.013824 -0.338200 -0.328086 0.141624 0.144702 0.147394 0.108331 0.012963 0.020959 0.010103 0.019154 0.016560 0.023476 0.022814 0.032005 -0.328730 -0.320236 -0.031851 -0.00000 2.8485 4.0276 1.2035 5.0778 -203.8936 -244.7396 -245.2399 -12.4169 -10.5978 -3.1569 27.3975 -13.4486 -13.9489 -12.4169 -10.5978 -3.1569 36.6198 58.7078 -12.0207 32.8624 169.2007 46.6684 20.4363 -32.8281 43.2031 -6.6604 -28259.5036 -13746.6942 -1500.8844 -160.6192 -552.4653 150.1321 175.3808 -63.3747 45.3022 -7819.9339 -5459.1972 -2612.1117 -335.0640 -243.8533 17.4208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-EXP-1-11 ACOOKSY 2024-01-20T00:00:00.000 0 title 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1970.2409863 RMSD=4.879e-09 PG=C01 [X(C27H41N3O10)] 0 -2.2767558614 1.0355579719 0.5610095142 0 -0.9222384549 1.1267351406 0.5085843219 0 -0.206603376 -0.0067208119 0.0038038366 0 -2.1786086191 -1.2090224916 -0.35846233 0 1.8309552858 1.177358906 0.4563779487 0 1.0960122889 2.2775486669 0.9362168491 0 1.7465691219 3.3948288135 1.4463763566 0 1.1433394046 4.2274715796 1.8121047195 0 3.1456689239 3.4322850795 1.4851203216 0 3.8878297597 2.3473001684 1.0155776244 0 3.2272967747 1.224737208 0.50576417 0 -2.9007022587 1.861893251 0.905408479 0 3.649526027 4.3125991135 1.887805061 0 3.7931358087 0.3664009655 0.1393763366 0 1.1500453363 0.0671550594 -0.0490208667 0 1.6675757045 -0.739449892 -0.4287621209 0 -0.8090103317 -1.1064015802 -0.4028579027 0 -2.9045680593 -0.1053964193 0.1406012278 0 -2.7890591405 -2.2125565754 -0.728256176 0 -4.3599201181 -0.2164525403 0.1912723968 0 -4.6563244616 -1.1052807207 0.7656936513 0 -4.7641247218 0.6864942716 0.6657688074 0 -4.770751904 -0.30919882 -0.8260673571 0 -0.2851149649 2.2910205728 0.9086619496 0 4.2367846772 -3.8015746167 -1.4928896863 0 3.8430886915 -2.473372109 -0.8652099636 0 1.6967136646 -3.3531433971 -0.4024857784 0 2.1132420452 -4.6631395869 -1.0425653129 0 4.1296786434 -2.4600234121 0.2051105435 0 4.3352416981 -1.6369709248 -1.382572347 0 4.0442977371 -3.7621533829 -2.5845373754 0 5.3075758587 -4.0006806288 -1.3325067349 0 1.897500813 -3.382484119 0.6866464902 0 0.6345711348 -3.1241352691 -0.5669193746 0 1.6101127866 -5.5090084511 -0.5505916616 0 1.8328233603 -4.6591627874 -2.1152147067 0 3.517578459 -4.8768591173 -0.9034398385 0 2.4337783555 -2.2651874861 -0.9910487694 0 -5.4058031844 -4.1189843247 -0.5201580995 0 -4.8300857308 -4.094700742 0.8851628071 0 -6.8539710542 -3.2131823564 1.6846680586 0 -7.4168695058 -3.2360073849 0.2715023985 0 -4.9966123938 -5.0726175926 1.381151329 0 -3.7557318637 -3.8735656852 0.8467073181 0 -5.1284777941 -3.1854048556 -1.0431678817 0 -5.000911113 -4.970483988 -1.0881997734 0 -7.1237431773 -4.1552771045 2.204843679 0 -7.2612557114 -2.3654946021 2.2579911922 0 -8.5024886347 -3.4223419663 0.2891364733 0 -7.236469542 -2.2541694483 -0.2152414973 0 -6.8264473129 -4.2794448949 -0.4913545266 0 -5.4374720899 -3.0594456579 1.6666071968 0 -2.7420897925 4.3806729036 -0.2227847455 0 -3.1706365674 5.7184938804 -0.8013306488 0 -5.3971087182 5.0149407414 -0.8026193637 0 -4.978140787 3.6743663811 -0.2184650689 0 -3.3452671995 6.4411448754 0.0220988226 0 -2.3904285187 6.1222024071 -1.4645098306 0 -2.4782038782 3.6856146091 -1.0445322192 0 -1.8705252851 4.4874145405 0.4380415757 0 -5.6712919725 5.7059454273 0.0210111383 0 -6.2675827364 4.8949006204 -1.4657243745 0 -5.7590760482 3.2773577679 0.448080663 0 -4.801338707 2.9481057468 -1.0375897051 0 -3.79463593 3.8184968592 0.5685668127 0 -4.3508035548 5.5764138639 -1.5872025558 0 8.0930888122 1.0538954474 -0.8943916352 0 8.2497672557 1.8193998191 0.4095520743 0 6.9750609865 0.1880174387 1.5143076026 0 6.8279953813 -0.5709260857 0.2047335983 0 9.186437103 1.5078972735 0.914270128 0 8.2889033947 2.9041043313 0.2279153099 0 7.2110675983 1.4377522399 -1.4474725337 0 8.9852361238 1.1746821321 -1.5277672821 0 7.8498621903 -0.1995454861 2.0740058055 0 6.0760767081 0.0758735661 2.1391997572 0 6.777425595 -1.6559222999 0.384843569 0 5.8977649041 -0.250909752 -0.3055539447 0 7.9461633586 -0.342126538 -0.6464470294 0 7.1370193496 1.585371124 1.2726816216 0 4.9786849534 2.3573221404 1.0497424815 Gaussian 16 20-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RB3LYP TD-FC Aug-CC-pVDZ SP # td=(nstates=10) b3lyp/aug-cc-pvdz scrf=(smd,solvent=1,4-dioxane) empiricaldispersion=gd3bj geom=check guess=check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526.3029999999997 AuxInfo=1/0/N:20,10,9,11,7,1,5,6,2,3,4,15,17,18,19,24;25,26,28,27,37,38;39,40,42,41,51,52;53,54,56,55,65,66;67,68,70,69,79,80/E:;4*(1,2,3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1;;;;/rA:81C3C3C3C3C3C3C3HC3C3C3HHHNHN2NO1CHHHOCCCCHHHHHHHHOOCCCCHHHHHHHHOOCCCCHHHHHHHHOOCCCCHHHHHHHHOOH/rB:s1;s2;;;s5;s6;s7;s7;s9;s5s10;s1;s9;s11;s3s5;s15;s3s4;s1s4;s4;s18;s20;s20;s20;s2s6;;s25;;s27;s26;s26;s25;s25;s27;s27;s28;s28;s25s28;s26s27;;s39;;s41;s40;s40;s39;s39;s41;s41;s42;s42;s39s42;s40s41;;s53;;s55;s54;s54;s53;s53;s55;s55;s56;s56;s53s56;s54s55;;s67;;s69;s68;s68;s67;s67;s69;s69;s70;s70;s67s70;s68s69;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; mem=400MW nprocshared=16 chk=tCo-H+4dioxane_b3_ccpVDZ.chk # td=(nstates=10) b3lyp/aug-cc-pvdz scrf=(smd,solvent=1,4-dioxane) emp 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=16,7=10,11=9,14=-4,25=1,30=1,70=32201,72=31,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=31/2 8/6=1,10=1,108=10/1 9/41=10,42=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 title Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "tCo-H+4dioxane_b3_ccpVDZ.chk" Charge = 0 Multiplicity = 1 Aug-CC-pVDZ (5D, 7F) 1369 A 1289 A 1289 2171 1369 152 152 4637.8279666794 81 81 81 1.00e+00 60 T 0.0880552 0.0400666 0.0290363 13 -1970.39238064 1 Singlet-A 3.4366 360.78 0.1988 0.000 152 153 0.69620 152 155 -0.10034 -1970.26608830 2 Singlet-A 4.0826 303.69 0.0616 0.000 151 153 0.12881 152 154 0.65694 152 155 -0.15961 3 Singlet-A 4.2214 293.70 0.0735 0.000 151 153 -0.15649 152 154 0.18499 152 155 0.64226 4 Singlet-A 4.4570 278.18 0.0036 0.000 152 156 0.63066 152 158 0.10481 152 159 -0.21579 152 162 -0.11144 5 Singlet-A 4.4983 275.63 0.2551 0.000 151 153 0.66359 152 155 0.17873 6 Singlet-A 4.6786 265.00 0.0052 0.000 152 157 0.68055 7 Singlet-A 4.7470 261.18 0.0060 0.000 145 153 0.11667 150 153 0.69333 8 Singlet-A 4.7877 258.96 0.0036 0.000 152 158 0.63862 152 159 0.14886 152 162 0.17854 152 164 -0.11908 9 Singlet-A 4.8482 255.73 0.0034 0.000 152 156 0.30098 152 158 -0.19641 152 159 0.48937 152 160 0.14539 152 161 0.12309 152 162 0.19958 152 165 -0.11347 10 Singlet-A 4.8916 253.46 0.0011 0.000 144 153 -0.22904 145 153 0.55926 148 153 -0.30710 150 153 -0.11659 PT394640.300S 2024-01-21T03:32:44.000 -19.20555 -19.16899 -19.16277 -19.15980 -19.15929 -19.15719 -19.15559 -19.14738 -19.14475 -19.09998 -14.38736 -14.36882 -14.31954 -10.29989 -10.28329 -10.25835 -10.25413 -10.24205 -10.23877 -10.23836 -10.23626 -10.23584 -10.23449 -10.23430 -10.23398 -10.23384 -10.23368 -10.23256 -10.23215 -10.22912 -10.22681 -10.22529 -10.22466 -10.21548 -10.21424 -10.21263 -10.19549 -10.19497 -10.19092 -10.18708 -1.10304 -1.06603 -1.06490 -1.06477 -1.05065 -1.04629 -1.02921 -1.02846 -1.02834 -1.01444 -0.98686 -0.96147 -0.90482 -0.85706 -0.79771 -0.78494 -0.78370 -0.78328 -0.77017 -0.75933 -0.74603 -0.70700 -0.70205 -0.70118 -0.70028 -0.68769 -0.67525 -0.66896 -0.66765 -0.66705 -0.66466 -0.65404 -0.63069 -0.59002 -0.58313 -0.58164 -0.57953 -0.57671 -0.56772 -0.56287 -0.52819 -0.51432 -0.51417 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0.43360 0.43618 0.43775 0.44112 0.44206 0.44332 0.44574 0.44904 0.44930 0.45028 0.45204 0.45357 0.45674 0.45800 0.46129 0.46299 0.46462 0.46570 0.46750 0.46846 0.47158 0.47319 0.47501 0.47779 0.48041 0.48234 0.48277 0.48433 0.48791 0.48936 0.49054 0.49301 0.49468 0.49884 0.50029 0.50226 0.50272 0.50522 0.50792 0.50917 0.51033 0.51217 0.51515 0.51535 0.51821 0.52148 0.52449 0.52562 0.52738 0.52909 0.53079 0.53289 0.53445 0.53553 0.53772 0.54022 0.54289 0.54466 0.54603 0.54652 0.54868 0.55000 0.55283 0.55437 0.55782 0.55912 0.56127 0.56225 0.56400 0.56659 0.56746 0.57156 0.57293 0.57488 0.57544 0.57710 0.58178 0.58325 0.58472 0.58723 0.58941 0.59010 0.59091 0.59356 0.59656 0.59817 0.59886 0.60166 0.60231 0.60411 0.60535 0.60661 0.60851 0.60904 0.61144 0.61459 0.61667 0.61704 0.61843 0.62035 0.62285 0.62415 0.62612 0.62752 0.62905 0.63039 0.63233 0.63601 0.63637 0.63695 0.63949 0.64165 0.64444 0.64599 0.64720 0.64748 0.64881 0.64949 0.65236 0.65419 0.65621 0.65717 0.65914 0.66181 0.66292 0.66494 0.66714 0.66880 0.67092 0.67259 0.67458 0.67477 0.67545 0.67649 0.68108 0.68344 0.68520 0.68635 0.68687 0.68822 0.69103 0.69311 0.69565 0.69614 0.69690 0.69998 0.70124 0.70230 0.70403 0.70699 0.70999 0.71070 0.71216 0.71347 0.71391 0.71699 0.71827 0.72190 0.72421 0.72538 0.72746 0.72820 0.73027 0.73142 0.73416 0.73689 0.73830 0.73968 0.74126 0.74217 0.74478 0.74682 0.74779 0.75037 0.75303 0.75525 0.75658 0.75730 0.75912 0.76022 0.76210 0.76677 0.76889 0.76938 0.77030 0.77271 0.77589 0.77662 0.77833 0.78127 0.78282 0.78365 0.78591 0.79030 0.79254 0.79313 0.79564 0.79625 0.79813 0.80380 0.80447 0.80715 0.80763 0.81210 0.81359 0.81647 0.81780 0.82022 0.82253 0.82613 0.82937 0.83263 0.83307 0.83545 0.83703 0.83817 0.84014 0.84113 0.84544 0.84803 0.84918 0.85137 0.85335 0.85872 0.86085 0.86466 0.86703 0.86737 0.87037 0.87354 0.87469 0.87706 0.88085 0.88247 0.88454 0.88740 0.89090 0.89436 0.89821 0.89890 0.90182 0.90263 0.90422 0.90993 0.91135 0.91833 0.92011 0.92357 0.92524 0.92772 0.93369 0.93567 0.93788 0.94358 0.94434 0.94908 0.95132 0.95603 0.95835 0.96760 0.97249 0.97662 0.97968 0.98286 0.98324 0.98768 0.99079 0.99384 0.99797 1.00113 1.00199 1.00565 1.00979 1.01077 1.01293 1.02067 1.02341 1.02444 1.03204 1.03290 1.03745 1.03922 1.04196 1.04565 1.04895 1.05121 1.05175 1.05785 1.05997 1.06496 1.06752 1.07127 1.07622 1.08095 1.08242 1.08553 1.08779 1.09297 1.09611 1.09904 1.10027 1.10546 1.10636 1.11092 1.11953 1.12502 1.12759 1.13354 1.13550 1.13988 1.14100 1.14734 1.15147 1.15504 1.16006 1.16431 1.16661 1.16773 1.17708 1.17853 1.18063 1.18814 1.19252 1.19555 1.19697 1.20501 1.20989 1.21158 1.21704 1.21796 1.22206 1.22565 1.23366 1.23653 1.23838 1.24122 1.24737 1.24976 1.25133 1.25723 1.26004 1.26230 1.26803 1.27194 1.27680 1.28081 1.29078 1.29158 1.29802 1.30086 1.30477 1.30676 1.31045 1.31490 1.32178 1.32398 1.33131 1.33513 1.33930 1.34364 1.34872 1.35521 1.36099 1.36660 1.36950 1.37426 1.37720 1.38249 1.38647 1.38929 1.38966 1.39341 1.39995 1.40453 1.41114 1.41445 1.42078 1.42120 1.42477 1.42771 1.43244 1.43418 1.43754 1.43905 1.44030 1.44475 1.45213 1.45549 1.45766 1.46013 1.46325 1.46687 1.47085 1.47297 1.47681 1.48231 1.48463 1.48571 1.48869 1.49137 1.49329 1.49721 1.50050 1.50396 1.51239 1.51403 1.51500 1.51699 1.51948 1.52335 1.52511 1.52746 1.53527 1.53693 1.54098 1.54477 1.54781 1.55136 1.55933 1.56204 1.56694 1.56887 1.57190 1.57262 1.57749 1.58045 1.58203 1.58490 1.58845 1.59196 1.59552 1.59603 1.60205 1.60444 1.60536 1.60586 1.61032 1.61484 1.61835 1.62085 1.62322 1.62526 1.62612 1.62798 1.62970 1.63721 1.64073 1.64268 1.64415 1.64885 1.65009 1.65664 1.65885 1.66280 1.66515 1.66767 1.67246 1.67394 1.67743 1.68175 1.68526 1.68684 1.69422 1.69754 1.69982 1.70546 1.70722 1.71117 1.71514 1.71894 1.72106 1.72273 1.72369 1.72879 1.73300 1.73416 1.73696 1.73926 1.74430 1.74655 1.74759 1.74921 1.75083 1.75376 1.75663 1.75944 1.76129 1.76893 1.77066 1.77226 1.77756 1.77989 1.78069 1.78451 1.79244 1.79359 1.79544 1.80248 1.80526 1.80587 1.81475 1.81658 1.81764 1.82179 1.82649 1.82795 1.82920 1.83437 1.84250 1.84319 1.85027 1.85409 1.85576 1.86156 1.86510 1.86815 1.87159 1.87278 1.87696 1.87879 1.88038 1.88384 1.88961 1.89079 1.89498 1.89633 1.89991 1.90271 1.90520 1.91008 1.91390 1.91799 1.91908 1.92201 1.92730 1.92952 1.93201 1.93440 1.93732 1.93748 1.94101 1.94391 1.94741 1.95063 1.95265 1.95565 1.95791 1.96074 1.96292 1.96651 1.96967 1.97170 1.97774 1.97920 1.98013 1.98540 1.98758 1.99098 1.99478 1.99765 2.00564 2.00723 2.00871 2.01006 2.01824 2.01957 2.02775 2.02946 2.03405 2.03670 2.03901 2.04298 2.04806 2.05097 2.05466 2.05667 2.06187 2.06667 2.07246 2.07817 2.07938 2.08162 2.08927 2.09186 2.09468 2.09684 2.10297 2.10560 2.11379 2.11805 2.12101 2.12440 2.12754 2.13241 2.13670 2.14024 2.14262 2.14852 2.15245 2.15401 2.15943 2.16486 2.16936 2.17058 2.17624 2.17934 2.18454 2.18972 2.19084 2.19530 2.19879 2.20317 2.20778 2.21029 2.21181 2.21748 2.22038 2.22216 2.23207 2.23812 2.24512 2.24755 2.25366 2.26066 2.26397 2.26958 2.27459 2.27893 2.28509 2.30237 2.30586 2.30641 2.31197 2.31574 2.32298 2.32670 2.33154 2.33849 2.33878 2.34082 2.34516 2.34678 2.35767 2.36080 2.36370 2.36587 2.37433 2.38018 2.38547 2.39285 2.39735 2.39950 2.40784 2.41204 2.41937 2.42157 2.42423 2.42993 2.43440 2.43647 2.43821 2.44235 2.44483 2.44621 2.45440 2.46133 2.46224 2.47238 2.47414 2.47759 2.48194 2.49332 2.50047 2.50944 2.51233 2.51631 2.52248 2.52308 2.52698 2.53144 2.53390 2.53514 2.54140 2.54275 2.54583 2.54944 2.55239 2.55456 2.55947 2.56178 2.56614 2.57056 2.57966 2.58421 2.58781 2.59515 2.59875 2.60573 2.60973 2.61505 2.61661 2.62283 2.62861 2.63777 2.64258 2.64704 2.64858 2.65204 2.65436 2.66309 2.67191 2.67941 2.68167 2.68969 2.69125 2.70415 2.71323 2.71819 2.72274 2.72725 2.73320 2.74186 2.74433 2.75653 2.75792 2.76969 2.77378 2.78176 2.78842 2.78923 2.79026 2.79976 2.80335 2.81128 2.81562 2.82092 2.83669 2.83812 2.83817 2.84406 2.85822 2.87662 2.87976 2.89023 2.90264 2.90534 2.91714 2.92255 2.92968 2.95168 2.96005 2.97658 3.01670 3.02118 3.03000 3.04672 3.06320 3.10461 3.12079 3.12997 3.14560 3.16071 3.17892 3.18655 3.20334 3.21174 3.23664 3.25796 3.28347 3.29702 3.31175 3.34650 3.36068 3.38617 3.41230 3.42818 3.43454 3.44552 3.44764 3.45873 3.47397 3.48530 3.49763 3.49885 3.50221 3.50944 3.51695 3.54908 3.55216 3.56038 3.56317 3.56965 3.58011 3.59771 3.60685 3.61058 3.61914 3.62484 3.62956 3.63664 3.63873 3.65138 3.66403 3.67859 3.68331 3.68704 3.69605 3.70671 3.70820 3.71808 3.72663 3.72817 3.73194 3.73854 3.74619 3.76054 3.76232 3.76730 3.77356 3.77827 3.78333 3.79336 3.80475 3.82650 3.83316 3.86029 3.88640 3.97840 4.00985 4.01776 4.10438 4.26495 4.31502 4.34988 4.36170 4.64681 4.97508 1-A. Mulliken charges: 1 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 C C C C C C C H C C C H H H N H N N O C H H H O C C C C H H H H H H H H O O C C C C H H H H H H H H O O C C C C H H H H H H H H O O C C C C H H H H H H H H O O H 1.700544 0.230947 -0.629018 0.348842 0.632171 0.107652 0.752300 -0.970508 0.091172 1.451985 1.680341 -1.316459 -0.905905 -1.066829 0.231131 -0.217652 -0.048201 0.093153 -0.746476 1.883215 -0.541032 -0.634129 -0.347201 -0.675346 1.118453 1.900819 1.415340 1.314979 -0.683840 -0.855196 -0.363917 -0.586213 -0.475097 -0.852552 -0.508968 -0.358240 -0.596163 -0.692323 1.344501 1.360327 1.189338 1.204005 -0.467607 -0.514722 -0.438854 -0.548218 -0.395843 -0.504664 -0.516060 -0.397401 -0.618696 -0.663026 1.568303 1.217100 1.225698 1.340844 -0.357109 -0.508052 -0.482691 -0.766627 -0.344541 -0.501122 -0.669469 -0.453051 -0.692055 -0.614324 1.286069 1.152660 1.387512 1.720721 -0.416709 -0.516302 -0.357664 -0.553758 -0.468919 -0.613881 -0.571751 -0.785554 -0.635037 -0.512474 -0.992680 -0.00000 2.8534 4.6716 1.4438 5.6613 -211.2803 -251.8823 -250.6921 -12.6350 -11.6572 -2.9152 26.6712 -13.9307 -12.7405 -12.6350 -11.6572 -2.9152 25.3895 77.6912 -10.0230 40.2676 197.5305 52.2536 25.6671 -35.9149 48.7375 -8.1225 -29081.9355 -14121.0500 -1570.0911 -194.3237 -588.6602 149.9143 210.9855 -77.4930 54.9628 -8099.6194 -5585.3406 -2692.0806 -356.5129 -280.9241 24.7023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-EXP-1-11 ACOOKSY 2024-01-21T00:00:00.000 0 title 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1970.3923806 RMSD=3.074e-09 PG=C01 [X(C27H41N3O10)] 0 -2.2767558614 1.0355579719 0.5610095142 0 -0.9222384549 1.1267351406 0.5085843219 0 -0.206603376 -0.0067208119 0.0038038366 0 -2.1786086191 -1.2090224916 -0.35846233 0 1.8309552858 1.177358906 0.4563779487 0 1.0960122889 2.2775486669 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-1.6559222999 0.384843569 0 5.8977649041 -0.250909752 -0.3055539447 0 7.9461633586 -0.342126538 -0.6464470294 0 7.1370193496 1.585371124 1.2726816216 0 4.9786849534 2.3573221404 1.0497424815