Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization bromuconazole_trans CONF8octanol EM64L-G16RevC.01 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 94 94 554 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C13H12BrCl2N3O)] C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 364.9685999999998 0 1 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2502301/Gau-101840.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2502301/" chk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Optimization bromuconazole_trans CONF8 octanol 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 79 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 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 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 1.9705 1.7391 1.728 1.4136 1.4094 1.3347 1.4415 1.3368 1.3076 1.3105 1.3481 1.5511 1.541 1.5235 1.5172 1.094 1.0854 1.5088 1.0883 1.0878 1.0899 1.0893 1.0993 1.3951 1.3933 1.3872 1.3836 1.0793 1.3824 1.0811 1.383 1.0811 1.0793 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 110.2516 121.3733 109.7341 128.8224 102.681 102.4748 105.4353 107.3328 108.201 110.6568 113.8934 110.9362 103.8166 110.2275 114.4758 108.01 113.4992 106.6886 110.8658 110.883 106.7001 101.304 113.5313 113.615 112.2011 108.8631 107.3033 111.7496 109.444 107.0537 104.77 109.0549 111.5876 115.3916 108.399 107.6883 123.745 119.8109 116.4065 121.9451 115.6042 122.4499 122.5023 119.2749 118.2223 118.9146 120.251 120.8344 119.0712 119.9679 120.9609 110.1616 123.3677 126.4657 119.2923 120.0531 120.6545 114.9481 121.7862 123.265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 12 12 8 8 8 11 18 6 6 6 18 18 18 6 6 11 11 5 5 20 20 18 18 4 4 4 11 11 11 13 13 13 4 4 4 9 9 9 13 13 13 4 4 9 9 11 11 8 8 8 21 21 21 22 22 22 1 1 1 9 9 9 23 23 23 8 8 15 15 8 8 14 14 2 2 13 13 13 13 28 28 14 14 29 29 15 15 30 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 12 12 12 6 6 11 11 11 11 11 11 18 18 18 18 20 20 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 11 13 10 26 27 20 20 8 24 25 8 24 25 7 31 7 31 7 32 5 31 6 32 10 21 22 10 21 22 10 21 22 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 1 12 23 1 12 23 1 12 23 4 26 27 4 26 27 4 26 27 2 16 2 16 17 28 17 28 19 29 19 29 19 30 19 30 3 17 3 17 3 16 3 16 12.2705 -105.7347 134.4861 -32.3476 -156.4192 84.7407 -177.4237 -0.2156 91.2984 -144.4818 -28.9482 -85.3279 38.892 154.4255 0.1382 179.3693 177.0784 -3.6906 0.2311 -179.4643 0.0034 -179.198 -0.1526 179.5378 12.3222 -103.1418 136.5934 128.0692 12.6053 -107.6595 -106.1498 138.3863 18.1215 -58.066 179.3336 60.93 -172.6249 64.7747 -53.6289 59.9516 -62.6488 178.9475 -176.7758 5.5376 -59.8981 122.4153 65.7353 -111.9513 87.7564 -29.9681 -152.1502 -155.2204 87.0551 -35.127 -37.1451 -154.8696 82.9483 -79.5661 40.3596 161.1791 38.1459 158.0716 -81.109 160.2698 -79.8045 41.0149 1.5412 -178.1175 179.3001 -0.3586 178.0195 -2.2352 0.1671 179.9125 -179.349 0.5876 0.3299 -179.7335 0.0475 -179.892 -179.7004 0.3601 179.8661 -0.0969 -0.07 179.967 179.9518 -0.0854 -0.1093 179.8534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 576 A 554 A 908 576 2349.5598203401 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 2.24D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.46D-07 NBFU= 551 Berny optimization. local minimum Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00263 0.00743 0.00912 0.01313 0.01400 0.01812 0.01971 0.02251 0.02267 0.02281 0.02290 0.02309 0.02321 0.02641 0.02670 0.02997 0.03290 0.04046 0.04470 0.04855 0.05021 0.05203 0.05253 0.05421 0.05831 0.06520 0.06735 0.07115 0.07250 0.08010 0.08860 0.09702 0.10008 0.10779 0.11164 0.13094 0.13312 0.14269 0.15577 0.15902 0.15944 0.16000 0.16011 0.16355 0.20152 0.21338 0.21971 0.22299 0.23173 0.23458 0.24342 0.24995 0.25087 0.25428 0.26272 0.27161 0.28410 0.29810 0.29991 0.31276 0.32365 0.33086 0.33800 0.34369 0.34870 0.34893 0.34991 0.35173 0.35745 0.35845 0.35872 0.36106 0.36154 0.36365 0.38727 0.39692 0.40787 0.41937 0.43421 0.46020 0.48075 0.48463 0.48965 0.50051 0.52483 0.54612 0.58693 0.62294 0.63374 -5.24244229e-10 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 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 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 3.80266 3.34964 3.32971 2.71863 2.69772 2.57128 2.74953 2.54507 2.49643 2.50351 2.57363 2.95322 2.93055 2.89334 2.88158 2.06789 2.05054 2.86066 2.05242 2.05615 2.05926 2.05736 2.07826 2.64944 2.64474 2.63124 2.62621 2.04161 2.62229 2.04346 2.62312 2.04543 2.03878 2.03986 1.91293 2.12548 1.90957 2.24692 1.79427 1.79570 1.83781 1.87141 1.88656 1.92228 1.99091 1.94739 1.82045 1.92324 1.98096 1.88733 1.97307 1.87708 1.93852 1.93251 1.82300 1.78506 1.99406 1.99433 1.97347 1.88703 1.87596 1.93875 1.89230 1.89393 1.82884 1.89001 1.93284 2.01654 1.89333 1.90133 2.16512 2.08481 2.03257 2.13291 2.01239 2.13788 2.13873 2.06598 2.07846 2.06993 2.10175 2.11150 2.07222 2.10216 2.10881 1.92452 2.14272 2.21594 2.07666 2.09156 2.11497 2.00071 2.12698 2.15547 0.26681 -1.78029 2.40118 -0.58478 -2.74616 1.45335 -3.09624 -0.00326 1.54370 -2.58543 -0.54410 -1.53910 0.61496 2.65629 0.00360 -3.13678 3.09220 -0.04818 0.00196 -3.13234 -0.00222 3.13810 0.00010 3.13427 0.15006 -1.87194 2.30496 2.16235 0.14035 -1.96593 -1.91548 2.34570 0.23942 -1.09892 3.05901 0.97946 -3.08988 1.06805 -1.01150 0.96369 -1.16157 3.04207 -3.07239 0.11020 -1.03489 2.14770 1.15728 -1.94331 1.58592 -0.47637 -2.64075 -2.65030 1.57060 -0.59379 -0.57409 -2.63638 1.48242 -1.41763 0.66048 2.80044 0.64892 2.72702 -1.41620 2.81312 -1.39196 0.74801 0.02438 -3.11452 3.12609 -0.01281 3.11258 -0.03377 0.00893 -3.13742 -3.12994 0.01062 0.00914 -3.13349 -0.00153 -3.14158 -3.13833 0.00481 3.13934 -0.00105 -0.00120 3.14159 3.14017 -0.00263 -0.00297 3.13742 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00003 -0.00004 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00012 0.00012 0.00013 0.00009 0.00009 0.00010 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00000 0.00005 0.00007 0.00004 0.00004 0.00006 0.00003 0.00004 0.00006 0.00004 0.00005 0.00005 0.00003 0.00005 0.00005 0.00003 0.00005 0.00005 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00006 -0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00003 -0.00004 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00012 0.00012 0.00013 0.00009 0.00009 0.00010 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00000 0.00005 0.00007 0.00004 0.00004 0.00006 0.00003 0.00004 0.00006 0.00004 0.00005 0.00005 0.00003 0.00005 0.00005 0.00003 0.00005 0.00005 0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00006 -0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 3.80266 3.34965 3.32971 2.71864 2.69772 2.57129 2.74954 2.54508 2.49644 2.50351 2.57364 2.95321 2.93054 2.89334 2.88158 2.06789 2.05054 2.86066 2.05242 2.05615 2.05926 2.05736 2.07825 2.64944 2.64474 2.63123 2.62621 2.04161 2.62229 2.04346 2.62312 2.04543 2.03878 2.03986 1.91293 2.12546 1.90957 2.24694 1.79427 1.79570 1.83781 1.87141 1.88656 1.92227 1.99091 1.94740 1.82045 1.92325 1.98096 1.88731 1.97307 1.87710 1.93851 1.93251 1.82299 1.78506 1.99406 1.99434 1.97347 1.88703 1.87594 1.93874 1.89230 1.89394 1.82884 1.89001 1.93285 2.01653 1.89332 1.90134 2.16513 2.08480 2.03258 2.13292 2.01239 2.13787 2.13873 2.06598 2.07847 2.06994 2.10175 2.11150 2.07221 2.10216 2.10881 1.92453 2.14273 2.21593 2.07666 2.09156 2.11497 2.00071 2.12698 2.15547 0.26677 -1.78032 2.40114 -0.58476 -2.74613 1.45336 -3.09625 -0.00325 1.54382 -2.58531 -0.54397 -1.53901 0.61505 2.65639 0.00361 -3.13680 3.09224 -0.04817 0.00194 -3.13233 -0.00224 3.13810 0.00013 3.13426 0.15011 -1.87187 2.30501 2.16239 0.14041 -1.96590 -1.91544 2.34576 0.23946 -1.09887 3.05906 0.97949 -3.08983 1.06810 -1.01147 0.96374 -1.16151 3.04210 -3.07241 0.11018 -1.03491 2.14769 1.15727 -1.94333 1.58588 -0.47640 -2.64081 -2.65035 1.57056 -0.59385 -0.57412 -2.63640 1.48238 -1.41761 0.66048 2.80045 0.64893 2.72702 -1.41619 2.81315 -1.39194 0.74803 0.02438 -3.11452 3.12610 -0.01281 3.11258 -0.03377 0.00893 -3.13742 -3.12994 0.01061 0.00914 -3.13350 -0.00153 -3.14158 -3.13833 0.00481 3.13934 -0.00105 -0.00120 3.14159 3.14017 -0.00263 -0.00297 3.13741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000459 0.000079 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.773608e-10 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 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 2.0123 1.7726 1.762 1.4386 1.4276 1.3607 1.455 1.3468 1.3211 1.3248 1.3619 1.5628 1.5508 1.5311 1.5249 1.0943 1.0851 1.5138 1.0861 1.0881 1.0897 1.0887 1.0998 1.402 1.3995 1.3924 1.3897 1.0804 1.3877 1.0814 1.3881 1.0824 1.0789 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 109.6029 121.7808 109.4103 128.7393 102.8042 102.8859 105.2988 107.2241 108.0918 110.1384 114.0706 111.5774 104.3044 110.1936 113.5009 108.136 113.0485 107.5489 111.0688 110.7249 104.45 102.2766 114.251 114.2667 113.0714 108.119 107.4846 111.0819 108.4207 108.5139 104.7847 108.2898 110.7435 115.5391 108.4798 108.938 124.0525 119.4507 116.458 122.2067 115.3014 122.4917 122.5401 118.3722 119.0871 118.5985 120.4214 120.9801 118.7295 120.4446 120.8258 110.267 122.7689 126.964 118.984 119.8373 121.1787 114.6322 121.8672 123.4992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 8 8 8 11 18 6 6 6 18 18 18 6 6 11 11 5 5 20 20 18 18 4 4 4 11 11 11 13 13 13 4 4 4 9 9 9 13 13 13 4 4 9 9 11 11 8 8 8 21 21 21 22 22 22 1 1 1 9 9 9 23 23 23 8 8 15 15 8 8 14 14 2 2 13 13 13 13 28 28 14 14 29 29 15 15 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 12 12 12 6 6 11 11 11 11 11 11 18 18 18 18 20 20 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 11 13 10 26 27 20 20 8 24 25 8 24 25 7 31 7 31 7 32 5 31 6 32 10 21 22 10 21 22 10 21 22 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 1 12 23 1 12 23 1 12 23 4 26 27 4 26 27 4 26 27 2 16 2 16 17 28 17 28 19 29 19 29 19 30 19 30 3 17 3 17 3 16 3 15.2872 -102.0031 137.5772 -33.5053 -157.3434 83.2709 -177.4014 -0.1868 88.4475 -148.134 -31.1744 -88.1838 35.2347 152.1943 0.2061 -179.7245 177.1703 -2.7603 0.1124 -179.4697 -0.1273 179.7997 0.0058 179.5802 8.598 -107.2543 132.0647 123.8937 8.0414 -112.6396 -109.7488 134.3989 13.7179 -62.9635 175.2685 56.1191 -177.0373 61.1947 -57.9547 55.2153 -66.5528 174.2979 -176.0352 6.314 -59.2948 123.0544 66.3074 -111.3434 90.8666 -27.2937 -151.304 -151.8509 89.9888 -34.0215 -32.8929 -151.0532 84.9365 -81.2241 37.8424 160.4534 37.1803 156.2468 -81.1422 161.18 -79.7534 42.8576 1.3968 -178.4491 179.1119 -0.734 178.3377 -1.935 0.5117 -179.7611 -179.3321 0.6082 0.5237 -179.536 -0.0875 -179.9992 -179.8129 0.2754 179.8711 -0.0602 -0.0688 179.9999 179.9186 -0.1507 -0.17 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0456367185 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.207415 0.000000 6.810551 5.324469 0.000000 3.308422 4.559655 6.605562 0.000000 5.856642 4.195236 6.598209 2.825104 0.000000 6.351456 5.490299 7.521847 3.062100 1.334709 0.000000 7.461705 5.579700 6.437369 4.467508 2.170722 2.239289 0.000000 3.485272 3.168714 6.054765 1.413563 2.476196 3.286220 4.351215 0.000000 2.883450 3.230159 6.871142 2.360351 3.829137 4.587260 5.839602 1.551120 0.000000 1.970461 4.659252 7.539998 2.312433 4.671089 5.095904 6.595094 2.414937 1.517204 0.000000 4.974732 3.319063 6.746242 2.381354 1.441535 2.421325 3.575229 1.541021 2.543064 3.592627 0.000000 2.877315 5.292667 7.728010 1.409406 3.969572 4.041338 5.753758 2.315991 2.340080 1.508848 3.246449 0.000000 3.702706 2.745616 4.532347 2.380052 2.970129 3.962937 4.247768 1.523525 2.577099 3.414122 2.524625 3.489508 0.000000 4.489902 1.739127 3.975835 3.710436 3.698062 4.901560 4.785666 2.574657 3.205105 4.329421 3.187892 4.707427 1.395109 0.000000 3.886877 4.003954 3.980789 2.663912 3.525170 4.223021 4.237840 2.524438 3.660801 4.057636 3.533982 3.852293 1.393252 2.369891 0.000000 5.280276 2.652216 2.689656 4.810399 4.694432 5.856918 5.275582 3.854159 4.514294 5.503695 4.455436 5.870374 2.438786 1.387250 2.760176 0.000000 4.770768 4.495092 2.700406 4.043172 4.552459 5.288742 4.771792 3.816788 4.850588 5.287699 4.708300 5.197136 2.434535 2.758383 1.383558 2.402765 0.000000 6.600141 4.284341 5.883523 3.787179 1.336768 2.184785 1.310519 3.326933 4.751055 5.690089 2.506208 5.081310 3.210838 3.623933 3.544804 4.278992 4.206093 0.000000 5.391865 3.949647 1.727958 4.929181 5.044867 6.011054 5.259215 4.326901 5.187226 5.896746 5.074337 6.060836 2.804403 2.385352 2.384630 1.382385 1.383014 4.527616 0.000000 7.267318 6.130518 7.383891 4.036857 2.063386 1.307614 1.348128 4.253685 5.684025 6.219542 3.450630 5.152521 4.554698 5.379344 4.548965 6.087801 5.352159 2.073205 6.064365 0.000000 3.806705 3.493109 7.747336 2.976962 3.933792 4.640487 6.070544 2.185485 1.094035 2.127260 2.521838 2.782302 3.408348 3.894111 4.582356 5.258750 5.791142 4.973823 6.060980 5.829538 0.000000 2.913990 2.680642 6.476019 3.230864 4.497044 5.425824 6.392497 2.231384 1.085388 2.189342 3.223884 3.299990 2.674688 2.863460 3.824920 4.063543 4.797735 5.214293 4.883399 6.428920 1.748423 0.000000 2.509920 5.323061 8.537962 3.274024 5.498729 5.856655 7.508988 3.363719 2.192006 1.088337 4.330275 2.185576 4.442456 5.244781 5.142647 6.440641 6.354883 6.597413 6.912534 7.052347 2.371491 2.725516 0.000000 5.488768 2.611668 6.685899 3.340990 2.067642 3.233905 3.940027 2.190940 2.843217 4.173271 1.087752 4.137523 2.813726 2.973565 4.016689 4.216929 5.013450 2.720086 5.084001 4.091468 2.669951 3.220575 4.831007 0.000000 5.235855 4.114398 7.810208 2.633425 2.049531 2.522014 4.180732 2.163539 2.720516 3.550810 1.089923 3.084214 3.464003 4.188518 4.422193 5.500194 5.678254 3.301834 6.121756 3.745222 2.340360 3.580495 4.073009 1.751147 0.000000 2.961451 6.229479 8.065316 2.043374 4.712471 4.581307 6.260140 3.225459 3.326572 2.207412 4.204411 1.089278 4.164111 5.456695 4.195891 6.492490 5.457709 5.753270 6.479778 5.572590 3.838318 4.186457 2.726293 5.149083 4.060745 0.000000 3.828457 5.684150 8.604302 2.082038 3.993687 3.894666 5.878380 2.803489 2.730948 2.128862 3.244872 1.099270 4.202303 5.347623 4.714513 6.602899 6.090879 5.250223 6.905165 5.118023 2.735148 3.786223 2.401050 4.130446 2.719567 1.767076 0.000000 3.783884 4.880385 4.819629 2.251971 3.598733 3.960271 4.280703 2.705670 3.869471 3.917221 3.731080 3.383626 2.139320 3.355537 1.079299 3.839280 2.119301 3.816168 3.353905 4.306733 4.769391 4.263690 4.989176 4.451386 4.441569 3.501658 4.266144 0.000000 6.081721 2.757486 2.841512 5.790275 5.468633 6.697604 5.986614 4.719412 5.213781 6.307035 5.178557 6.799161 3.412045 2.145806 3.841268 1.081135 3.385948 4.968490 2.147539 6.899170 5.857560 4.617863 7.170905 4.743931 6.205185 7.473911 7.485396 4.920405 0.000000 5.278343 5.576073 2.861598 4.625807 5.247662 5.790537 5.174917 4.663663 5.726585 5.967969 5.561403 5.738157 3.405777 3.839358 2.139432 3.386609 1.081057 4.853525 2.149360 5.705504 6.692677 5.738262 7.032805 5.966404 6.482983 5.813137 6.664836 2.434005 4.285946 0.000000 6.697487 3.631596 5.216231 4.282552 2.130443 3.213225 2.136244 3.523709 4.826340 5.937562 2.843485 5.581941 3.063407 3.050068 3.528117 3.531788 3.952883 1.079264 3.946186 3.130913 5.093622 5.068438 6.856614 2.693041 3.790518 6.317460 5.845746 4.082664 4.076090 4.713225 0.000000 8.001786 7.205449 8.163560 4.760701 3.103195 2.088190 2.139509 5.182536 6.586291 6.971422 4.436081 5.766689 5.518919 6.407029 5.364770 7.066685 6.118396 3.114825 6.926060 1.079012 6.718596 7.387586 7.768147 5.124132 4.592959 6.038989 5.670492 4.975858 7.896643 6.325777 4.143100 0.000000 C13H12BrCl2N3O C1 1 C1 1 C1 1 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2455329 0.2070221 0.1464193 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.361929 0.000000 7.049163 5.381913 0.000000 3.371034 4.627265 6.656380 0.000000 6.002616 4.193152 6.613657 2.914590 0.000000 6.475479 5.517353 7.450901 3.123871 1.360663 0.000000 7.699041 5.515628 6.414258 4.631392 2.192040 2.258255 0.000000 3.584009 3.212596 6.101876 1.438637 2.508061 3.317939 4.418036 0.000000 2.929274 3.264967 6.927653 2.387125 3.864953 4.660485 5.900560 1.562776 0.000000 2.012281 4.723828 7.664443 2.330768 4.721227 5.166765 6.714995 2.438247 1.524867 0.000000 5.060229 3.379958 6.817305 2.407457 1.454990 2.460438 3.609378 1.550782 2.552641 3.580568 0.000000 2.914932 5.360019 7.825429 1.427570 4.040607 4.121524 5.915689 2.342156 2.366104 1.513796 3.237324 0.000000 3.870421 2.785079 4.571985 2.404569 2.974639 3.932393 4.273064 1.531088 2.595828 3.479593 2.548638 3.541617 0.000000 4.665645 1.772554 4.011857 3.744663 3.682835 4.868630 4.740261 2.591119 3.227399 4.399294 3.227140 4.763793 1.402021 0.000000 4.079896 4.049684 4.018414 2.673895 3.537422 4.153854 4.302905 2.531812 3.684877 4.139079 3.553249 3.911688 1.399538 2.381771 0.000000 5.478172 2.681477 2.720265 4.844188 4.678451 5.799732 5.212487 3.874407 4.540930 5.587677 4.500943 5.935435 2.449841 1.392390 2.774687 0.000000 4.982021 4.542842 2.732266 4.057960 4.558340 5.199867 4.806576 3.831696 4.880254 5.381225 4.739973 5.263549 2.445900 2.773000 1.389730 2.418021 0.000000 6.821807 4.220979 5.942716 3.940956 1.346791 2.209810 1.324798 3.389112 4.788089 5.780081 2.526529 5.209925 3.262699 3.606914 3.653429 4.268427 4.303298 0.000000 5.600222 3.984548 1.762006 4.948792 5.032803 5.924446 5.229197 4.339946 5.211129 5.985124 5.110488 6.124033 2.810001 2.390412 2.390122 1.387657 1.388097 4.565591 0.000000 7.452935 6.117828 7.291149 4.158382 2.096025 1.321055 1.361906 4.308858 5.765572 6.332111 3.496814 5.293736 4.541147 5.330168 4.518523 6.006168 5.282337 2.101097 5.969194 0.000000 3.840989 3.463985 7.771561 3.034577 3.960057 4.750581 6.106346 2.195531 1.094279 2.135758 2.517185 2.837846 3.405464 3.875532 4.595656 5.244700 5.803345 4.965043 6.054677 5.927362 0.000000 2.918846 2.740687 6.500030 3.225985 4.526126 5.481275 6.422586 2.229828 1.085101 2.190496 3.259340 3.306029 2.665666 2.875241 3.808594 4.072691 4.786993 5.233468 4.876382 6.480182 1.758107 0.000000 2.513882 5.376010 8.662519 3.297870 5.539535 5.939211 7.615754 3.385319 2.205741 1.086093 4.307717 2.196041 4.502069 5.308556 5.221567 6.520229 6.447860 6.664070 6.999158 7.170283 2.387136 2.746424 0.000000 5.560881 2.681510 6.810775 3.362694 2.070163 3.277042 3.952495 2.191510 2.810596 4.126107 1.088070 4.104883 2.860727 3.046122 4.069892 4.307178 5.090369 2.710658 5.169762 4.131353 2.576871 3.240736 4.758485 0.000000 5.260465 4.219639 7.868066 2.600142 2.063302 2.570222 4.214583 2.158796 2.744494 3.497471 1.089716 3.006127 3.473946 4.238031 4.405047 5.550833 5.677630 3.317681 6.143826 3.797753 2.399899 3.646713 4.018967 1.767590 0.000000 2.975171 6.298480 8.172543 2.049080 4.798389 4.662186 6.465609 3.249913 3.344926 2.213126 4.200245 1.088707 4.219580 5.516153 4.265110 6.563417 5.535279 5.919167 6.552324 5.737756 3.890088 4.175658 2.738966 5.126075 3.977213 0.000000 3.867572 5.721728 8.666988 2.087959 4.015189 3.958104 5.982261 2.802977 2.758760 2.134586 3.187210 1.099765 4.220341 5.371213 4.737962 6.633736 6.121932 5.309482 6.932899 5.229986 2.804568 3.810879 2.425810 4.040691 2.595619 1.780993 0.000000 3.951707 4.917328 4.867108 2.232753 3.614480 3.883035 4.397328 2.693317 3.877567 3.980075 3.722849 3.425960 2.136104 3.362257 1.080375 3.855051 2.135032 3.955423 3.367337 4.303135 4.779632 4.229551 5.052784 4.472197 4.379300 3.562212 4.273355 0.000000 6.272634 2.779495 2.864705 5.827286 5.447529 6.645167 5.891173 4.742327 5.241335 6.389011 5.229771 6.863698 3.424319 2.152412 3.856016 1.081353 3.400436 4.926266 2.153997 6.806616 5.838380 4.637692 7.248817 4.841264 6.273773 7.543165 7.517203 4.936385 0.000000 5.492910 5.625018 2.882336 4.641604 5.263861 5.695156 5.240314 4.682802 5.761193 6.069800 5.594069 5.811878 3.421418 3.855373 2.151125 3.400315 1.082396 4.979093 2.153651 5.639006 6.715417 5.726619 7.136900 6.044384 6.474157 5.902099 6.704346 2.463426 4.297773 0.000000 6.933982 3.529299 5.383916 4.437309 2.133244 3.236766 2.153597 3.584245 4.834835 6.012194 2.850765 5.698246 3.160840 3.066720 3.717525 3.586007 4.159712 1.078878 4.088330 3.159185 5.022918 5.065616 6.894310 2.660952 3.790085 6.478319 5.878773 4.287982 4.078770 4.952210 0.000000 8.178855 7.190919 8.012852 4.871913 3.136971 2.101458 2.154709 5.233789 6.676728 7.093568 4.484501 5.916871 5.487817 6.341324 5.299807 6.955475 6.000622 3.143170 6.787098 1.079447 6.841824 7.441151 7.906122 5.169424 4.652952 6.214115 5.807682 4.937896 7.774758 6.200491 4.172706 0.000000 C13H12BrCl2N3O C1 1 C1 1 C1 1 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2470883 0.1946419 0.1410223 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 571 571 571 571 571 MxSgAt= 32 MxSgA2= 32. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2321.9578531607 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0451500953 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2308.6886729178 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0440236774 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2318.8759260471 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448679082 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2325.4791172719 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0453324968 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2321.4734275451 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450329530 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2321.6434250672 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450729940 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2320.9018643472 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450080349 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2320.5546655635 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450025001 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2320.5682248616 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450186112 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2320.4040963335 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450191613 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2320.1095490842 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0450112050 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2319.3551414297 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0449886637 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2318.2204004990 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0449547725 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2318.4484494010 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0449613885 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2318.5284687895 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0449629210 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2318.4393107554 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0449594598 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2318.2601073443 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0449533775 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2318.3080662206 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0449547898 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 2.40D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 9.03D-07 NBFU= 551 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.47958177784 -4236.65239544251 -0.172813664677 -4236.80740212931 -0.155006686799 -4236.89250763175 -0.085105502435 -4236.91751658421 -0.025008952459 -4236.91894453931 -0.001427955105 -4236.91901928258 -0.000074743274 -4236.91902909589 -0.000009813307 -4236.91903003520 -0.000000939311 -4236.91903010454 -0.000000069340 -4236.91903011128 -0.000000006738 -4236.91903011226 -0.000000000980 -4236.91903011241 -0.000000000151 -4236.91903011246 -0.000000000052 -4236.91903011236 0.000000000105 -4236.91903011 15 4.229166817953e+03 -1.476697412026e+04 3.951381607074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349933 LenY= 6605017581 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.75013583e+00 1.42417251e-01 1.54014904e+00 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 35 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008726910 -0.005378427 -0.003138353 -0.001013360 0.003770902 0.014420303 0.012156929 0.006912864 -0.006129469 -0.004433768 0.000356583 -0.013724571 0.007041651 -0.000055451 0.010683186 -0.013635137 -0.012610185 -0.001516263 0.000220169 0.011191594 -0.010015872 0.004045271 0.006161135 0.006783277 0.001476973 0.000461485 0.007541788 -0.006883240 -0.001163457 0.005991738 -0.003012633 -0.000410384 0.009226813 -0.006035032 -0.011384787 0.000236074 0.000118161 -0.001002802 -0.000884053 0.001211107 -0.000212330 -0.005631574 -0.001930781 -0.002405621 -0.003672387 0.002997831 0.002715068 0.002652487 -0.000035184 -0.001503213 -0.004887571 0.013528616 0.007318751 0.008306189 -0.006168499 -0.003467224 0.003165155 -0.010845404 0.002275898 -0.014407809 -0.000685724 0.000231134 -0.000227068 0.000279552 -0.000297161 -0.001460334 0.001886217 -0.000482094 -0.001214429 0.000964989 0.000454677 -0.000813262 0.000299992 -0.001610927 -0.001419568 0.001102518 0.000522508 -0.000870400 -0.000735281 0.001655229 0.000654001 -0.001625059 -0.000763064 0.000892340 0.000285458 0.000190079 0.000232819 0.000760998 0.000214846 -0.001047550 0.000398111 -0.001595281 0.000758322 -0.000462352 -0.000090343 -0.000483957 0.014420303 0.005452999 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4236.92343531805 -4236.92343641190 -0.000001093855 -4236.92343641461 -0.000000002708 -4236.92343642687 -0.000000012264 -4236.92343642763 -0.000000000760 -4236.92343642737 0.000000000260 -4236.92343642779 -0.000000000418 -4236.92343642758 0.000000000211 -4236.92343643 8 4.228522671792e+03 -1.470400483449e+04 3.920302794237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349933 LenY= 6605017581 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT194406.400S Sun Jul 4 19:56:54 2021 -1.76644456e+00 4.49693917e-01 1.55212011e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -4236.9234364 4.318E-9 5.325E-6 -2.5327277,-5.4900965,8.0228242,10.0805059,-7.2917531,4.6029404 C01 [X(C13H12Br1Cl2N3O1)] -0.6544853 -1.1183323 2.0131094 -0.000000109 0.000002077 0.000009542 0.000004462 0.000008805 -0.000004806 -0.000003211 -0.000005788 -0.000013294 -0.000000997 -0.000004463 0.000004352 0.000000720 -0.000001003 0.000000789 -0.000004256 -0.000005982 0.000001788 -0.000002088 -0.000001151 -0.000005280 0.000001687 0.000003299 0.000005637 0.000003841 0.000006911 0.000005235 -0.000000376 0.000004723 0.000010946 0.000002807 -0.000001120 0.000001933 0.000000499 0.000002608 0.000009152 0.000001056 0.000000643 -0.000003723 0.000001718 0.000003213 -0.000004932 -0.000001955 -0.000003610 -0.000000142 -0.000001909 -0.000001072 -0.000010547 -0.000002974 -0.000006191 -0.000005387 0.000000104 -0.000000729 -0.000008458 -0.000001679 -0.000003491 -0.000008720 -0.000002600 -0.000006796 -0.000004057 0.000002135 0.000006941 0.000005254 0.000003064 0.000006690 0.000001841 0.000004545 0.000005879 0.000012228 0.000003500 0.000006173 -0.000002209 0.000001711 0.000003829 0.000002820 -0.000000374 -0.000001821 0.000012751 0.000001442 0.000001614 0.000012702 -0.000003193 -0.000006256 0.000001641 0.000001404 0.000003029 -0.000012088 -0.000004676 -0.000009279 -0.000005193 -0.000000268 0.000000850 -0.000009332 -0.000004029 -0.000008533 -0.000000442 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization bromuconazole_trans CONF8 octanol EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization bromuconazole_trans CONF8 octanol Redundant internal coordinates found in file. (old form). 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 79 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/octanol/CONF8/opt-b3lyp-pople.chk" 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 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 2.0123 1.7726 1.762 1.4386 1.4276 1.3607 1.455 1.3468 1.3211 1.3248 1.3619 1.5628 1.5508 1.5311 1.5249 1.0943 1.0851 1.5138 1.0861 1.0881 1.0897 1.0887 1.0998 1.402 1.3995 1.3924 1.3897 1.0804 1.3877 1.0814 1.3881 1.0824 1.0789 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 109.6029 121.7808 109.4103 128.7393 102.8042 102.8859 105.2988 107.2241 108.0918 110.1384 114.0706 111.5774 104.3044 110.1936 113.5009 108.136 113.0485 107.5489 111.0688 110.7249 104.45 102.2766 114.251 114.2667 113.0714 108.119 107.4846 111.0819 108.4207 108.5139 104.7847 108.2898 110.7435 115.5391 108.4798 108.938 124.0525 119.4507 116.458 122.2067 115.3014 122.4917 122.5401 118.3722 119.0871 118.5985 120.4214 120.9801 118.7295 120.4446 120.8258 110.267 122.7689 126.964 118.984 119.8373 121.1787 114.6322 121.8672 123.4992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 12 12 8 8 8 11 18 6 6 6 18 18 18 6 6 11 11 5 5 20 20 18 18 4 4 4 11 11 11 13 13 13 4 4 4 9 9 9 13 13 13 4 4 9 9 11 11 8 8 8 21 21 21 22 22 22 1 1 1 9 9 9 23 23 23 8 8 15 15 8 8 14 14 2 2 13 13 13 13 28 28 14 14 29 29 15 15 30 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 12 12 12 6 6 11 11 11 11 11 11 18 18 18 18 20 20 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 11 13 10 26 27 20 20 8 24 25 8 24 25 7 31 7 31 7 32 5 31 6 32 10 21 22 10 21 22 10 21 22 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 1 12 23 1 12 23 1 12 23 4 26 27 4 26 27 4 26 27 2 16 2 16 17 28 17 28 19 29 19 29 19 30 19 30 3 17 3 17 3 16 3 16 15.2872 -102.0031 137.5772 -33.5053 -157.3434 83.2709 -177.4014 -0.1868 88.4475 -148.134 -31.1744 -88.1838 35.2347 152.1943 0.2061 -179.7245 177.1703 -2.7603 0.1124 -179.4697 -0.1273 179.7997 0.0058 179.5802 8.598 -107.2543 132.0647 123.8937 8.0414 -112.6396 -109.7488 134.3989 13.7179 -62.9635 175.2685 56.1191 -177.0373 61.1947 -57.9547 55.2153 -66.5528 174.2979 -176.0352 6.314 -59.2948 123.0544 66.3074 -111.3434 90.8666 -27.2937 -151.304 -151.8509 89.9888 -34.0215 -32.8929 -151.0532 84.9365 -81.2241 37.8424 160.4534 37.1803 156.2468 -81.1422 161.18 -79.7534 42.8576 1.3968 -178.4491 179.1119 -0.734 178.3377 -1.935 0.5117 -179.7611 -179.3321 0.6082 0.5237 -179.536 -0.0875 -179.9992 -179.8129 0.2754 179.8711 -0.0602 -0.0688 179.9999 179.9186 -0.1507 -0.17 179.7607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00144 0.00356 0.00611 0.00790 0.00829 0.01238 0.01466 0.01699 0.01823 0.02105 0.02444 0.02459 0.02524 0.02565 0.02683 0.02697 0.02986 0.03657 0.03874 0.04265 0.04339 0.04641 0.04991 0.05137 0.05788 0.05872 0.06337 0.06598 0.06691 0.07138 0.07312 0.08405 0.08456 0.09508 0.09610 0.10386 0.11045 0.11339 0.11624 0.11796 0.11810 0.12216 0.12311 0.14240 0.14607 0.15222 0.15457 0.18238 0.19464 0.19641 0.20426 0.21072 0.21840 0.22858 0.23358 0.24477 0.24769 0.25202 0.25486 0.26332 0.26905 0.27447 0.29500 0.30310 0.30611 0.32936 0.32971 0.33756 0.34206 0.34602 0.34908 0.35048 0.35209 0.35370 0.36172 0.36438 0.36761 0.36875 0.37208 0.39014 0.39276 0.42006 0.43055 0.45297 0.45821 0.46537 0.49726 0.50540 0.55542 0.58289 Angle between quadratic step and forces= 75.08 degrees. 1 2 0.00007792 0.00000000 0.00000000 0.00000000 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 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 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 3.80266 3.34964 3.32971 2.71863 2.69772 2.57128 2.74953 2.54507 2.49643 2.50351 2.57363 2.95322 2.93055 2.89334 2.88158 2.06789 2.05054 2.86066 2.05242 2.05615 2.05926 2.05736 2.07826 2.64944 2.64474 2.63124 2.62621 2.04161 2.62229 2.04346 2.62312 2.04543 2.03878 2.03986 1.91293 2.12548 1.90957 2.24692 1.79427 1.79570 1.83781 1.87141 1.88656 1.92228 1.99091 1.94739 1.82045 1.92324 1.98096 1.88733 1.97307 1.87708 1.93852 1.93251 1.82300 1.78506 1.99406 1.99433 1.97347 1.88703 1.87596 1.93875 1.89230 1.89393 1.82884 1.89001 1.93284 2.01654 1.89333 1.90133 2.16512 2.08481 2.03257 2.13291 2.01239 2.13788 2.13873 2.06598 2.07846 2.06993 2.10175 2.11150 2.07222 2.10216 2.10881 1.92452 2.14272 2.21594 2.07666 2.09156 2.11497 2.00071 2.12698 2.15547 0.26681 -1.78029 2.40118 -0.58478 -2.74616 1.45335 -3.09624 -0.00326 1.54370 -2.58543 -0.54410 -1.53910 0.61496 2.65629 0.00360 -3.13678 3.09220 -0.04818 0.00196 -3.13234 -0.00222 3.13810 0.00010 3.13427 0.15006 -1.87194 2.30496 2.16235 0.14035 -1.96593 -1.91548 2.34570 0.23942 -1.09892 3.05901 0.97946 -3.08988 1.06805 -1.01150 0.96369 -1.16157 3.04207 -3.07239 0.11020 -1.03489 2.14770 1.15728 -1.94331 1.58592 -0.47637 -2.64075 -2.65030 1.57060 -0.59379 -0.57409 -2.63638 1.48242 -1.41763 0.66048 2.80044 0.64892 2.72702 -1.41620 2.81312 -1.39196 0.74801 0.02438 -3.11452 3.12609 -0.01281 3.11258 -0.03377 0.00893 -3.13742 -3.12994 0.01062 0.00914 -3.13349 -0.00153 -3.14158 -3.13833 0.00481 3.13934 -0.00105 -0.00120 3.14159 3.14017 -0.00263 -0.00297 3.13742 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00004 0.00000 0.00011 0.00011 0.00011 0.00005 0.00005 0.00006 0.00001 -0.00001 0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00004 0.00008 0.00005 0.00003 0.00007 0.00004 0.00004 0.00008 0.00005 0.00004 0.00004 0.00003 0.00005 0.00005 0.00003 0.00004 0.00004 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00006 -0.00007 -0.00006 -0.00008 -0.00006 -0.00004 -0.00006 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00004 0.00003 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00004 0.00000 0.00011 0.00011 0.00011 0.00005 0.00005 0.00006 0.00001 -0.00001 0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00004 0.00008 0.00005 0.00003 0.00007 0.00004 0.00004 0.00008 0.00005 0.00004 0.00004 0.00003 0.00005 0.00005 0.00003 0.00004 0.00004 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00006 -0.00007 -0.00006 -0.00008 -0.00006 -0.00004 -0.00006 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00004 0.00003 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.80266 3.34964 3.32971 2.71864 2.69771 2.57129 2.74954 2.54507 2.49644 2.50351 2.57363 2.95321 2.93054 2.89334 2.88158 2.06789 2.05054 2.86066 2.05242 2.05615 2.05926 2.05736 2.07826 2.64944 2.64474 2.63123 2.62621 2.04161 2.62229 2.04346 2.62312 2.04543 2.03878 2.03986 1.91293 2.12546 1.90957 2.24694 1.79427 1.79569 1.83781 1.87141 1.88656 1.92227 1.99092 1.94740 1.82045 1.92324 1.98097 1.88730 1.97307 1.87710 1.93852 1.93251 1.82299 1.78506 1.99406 1.99435 1.97348 1.88703 1.87594 1.93874 1.89230 1.89394 1.82884 1.89001 1.93285 2.01654 1.89332 1.90133 2.16513 2.08480 2.03258 2.13292 2.01239 2.13788 2.13873 2.06598 2.07846 2.06994 2.10175 2.11150 2.07222 2.10216 2.10881 1.92453 2.14272 2.21593 2.07666 2.09156 2.11497 2.00071 2.12698 2.15547 0.26678 -1.78031 2.40115 -0.58477 -2.74615 1.45335 -3.09628 -0.00326 1.54381 -2.58532 -0.54398 -1.53905 0.61502 2.65635 0.00360 -3.13679 3.09226 -0.04814 0.00195 -3.13233 -0.00223 3.13810 0.00011 3.13426 0.15011 -1.87187 2.30501 2.16239 0.14041 -1.96589 -1.91543 2.34578 0.23947 -1.09888 3.05905 0.97949 -3.08983 1.06810 -1.01147 0.96373 -1.16153 3.04210 -3.07242 0.11017 -1.03492 2.14767 1.15726 -1.94334 1.58587 -0.47641 -2.64081 -2.65037 1.57054 -0.59386 -0.57414 -2.63642 1.48236 -1.41760 0.66050 2.80047 0.64894 2.72704 -1.41618 2.81316 -1.39193 0.74804 0.02437 -3.11453 3.12609 -0.01281 3.11259 -0.03377 0.00893 -3.13742 -3.12994 0.01061 0.00914 -3.13350 -0.00153 -3.14158 -3.13833 0.00481 3.13935 -0.00105 -0.00120 -3.14159 3.14017 -0.00263 -0.00297 3.13741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000469 0.000078 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.932383e-10 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 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 2.0123 1.7726 1.762 1.4386 1.4276 1.3607 1.455 1.3468 1.3211 1.3248 1.3619 1.5628 1.5508 1.5311 1.5249 1.0943 1.0851 1.5138 1.0861 1.0881 1.0897 1.0887 1.0998 1.402 1.3995 1.3924 1.3897 1.0804 1.3877 1.0814 1.3881 1.0824 1.0789 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 109.6029 121.7808 109.4103 128.7393 102.8042 102.8859 105.2988 107.2241 108.0918 110.1384 114.0706 111.5774 104.3044 110.1936 113.5009 108.136 113.0485 107.5489 111.0688 110.7249 104.45 102.2766 114.251 114.2667 113.0714 108.119 107.4846 111.0819 108.4207 108.5139 104.7847 108.2898 110.7435 115.5391 108.4798 108.938 124.0525 119.4507 116.458 122.2067 115.3014 122.4917 122.5401 118.3722 119.0871 118.5985 120.4214 120.9801 118.7295 120.4446 120.8258 110.267 122.7689 126.964 118.984 119.8373 121.1787 114.6322 121.8672 123.4992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 8 8 8 11 18 6 6 6 18 18 18 6 6 11 11 5 5 20 20 18 18 4 4 4 11 11 11 13 13 13 4 4 4 9 9 9 13 13 13 4 4 9 9 11 11 8 8 8 21 21 21 22 22 22 1 1 1 9 9 9 23 23 23 8 8 15 15 8 8 14 14 2 2 13 13 13 13 28 28 14 14 29 29 15 15 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 12 12 12 6 6 11 11 11 11 11 11 18 18 18 18 20 20 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 11 13 10 26 27 20 20 8 24 25 8 24 25 7 31 7 31 7 32 5 31 6 32 10 21 22 10 21 22 10 21 22 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 1 12 23 1 12 23 1 12 23 4 26 27 4 26 27 4 26 27 2 16 2 16 17 28 17 28 19 29 19 29 19 30 19 30 3 17 3 17 3 16 3 15.2872 -102.0031 137.5772 -33.5053 -157.3434 83.2709 -177.4014 -0.1868 88.4475 -148.134 -31.1744 -88.1838 35.2347 152.1943 0.2061 -179.7245 177.1703 -2.7603 0.1124 -179.4697 -0.1273 179.7997 0.0058 179.5802 8.598 -107.2543 132.0647 123.8937 8.0414 -112.6396 -109.7488 134.3989 13.7179 -62.9635 175.2685 56.1191 -177.0373 61.1947 -57.9547 55.2153 -66.5528 174.2979 -176.0352 6.314 -59.2948 123.0544 66.3074 -111.3434 90.8666 -27.2937 -151.304 -151.8509 89.9888 -34.0215 -32.8929 -151.0532 84.9365 -81.2241 37.8424 160.4534 37.1803 156.2468 -81.1422 161.18 -79.7534 42.8576 1.3968 -178.4491 179.1119 -0.734 178.3377 -1.935 0.5117 -179.7611 -179.3321 0.6082 0.5237 -179.536 -0.0875 -179.9992 -179.8129 0.2754 179.8711 -0.0602 -0.0688 -180.0001 179.9186 -0.1507 -0.17 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2318.3080662206 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0449547898 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.361929 0.000000 7.049163 5.381913 0.000000 3.371034 4.627265 6.656380 0.000000 6.002616 4.193152 6.613657 2.914590 0.000000 6.475479 5.517353 7.450901 3.123871 1.360663 0.000000 7.699041 5.515628 6.414258 4.631392 2.192040 2.258255 0.000000 3.584009 3.212596 6.101876 1.438637 2.508061 3.317939 4.418036 0.000000 2.929274 3.264967 6.927653 2.387125 3.864953 4.660485 5.900560 1.562776 0.000000 2.012281 4.723828 7.664443 2.330768 4.721227 5.166765 6.714995 2.438247 1.524867 0.000000 5.060229 3.379958 6.817305 2.407457 1.454990 2.460438 3.609378 1.550782 2.552641 3.580568 0.000000 2.914932 5.360019 7.825429 1.427570 4.040607 4.121524 5.915689 2.342156 2.366104 1.513796 3.237324 0.000000 3.870421 2.785079 4.571985 2.404569 2.974639 3.932393 4.273064 1.531088 2.595828 3.479593 2.548638 3.541617 0.000000 4.665645 1.772554 4.011857 3.744663 3.682835 4.868630 4.740261 2.591119 3.227399 4.399294 3.227140 4.763793 1.402021 0.000000 4.079896 4.049684 4.018414 2.673895 3.537422 4.153854 4.302905 2.531812 3.684877 4.139079 3.553249 3.911688 1.399538 2.381771 0.000000 5.478172 2.681477 2.720265 4.844188 4.678451 5.799732 5.212487 3.874407 4.540930 5.587677 4.500943 5.935435 2.449841 1.392390 2.774687 0.000000 4.982021 4.542842 2.732266 4.057960 4.558340 5.199867 4.806576 3.831696 4.880254 5.381225 4.739973 5.263549 2.445900 2.773000 1.389730 2.418021 0.000000 6.821807 4.220979 5.942716 3.940956 1.346791 2.209810 1.324798 3.389112 4.788089 5.780081 2.526529 5.209925 3.262699 3.606914 3.653429 4.268427 4.303298 0.000000 5.600222 3.984548 1.762006 4.948792 5.032803 5.924446 5.229197 4.339946 5.211129 5.985124 5.110488 6.124033 2.810001 2.390412 2.390122 1.387657 1.388097 4.565591 0.000000 7.452935 6.117828 7.291149 4.158382 2.096025 1.321055 1.361906 4.308858 5.765572 6.332111 3.496814 5.293736 4.541147 5.330168 4.518523 6.006168 5.282337 2.101097 5.969194 0.000000 3.840989 3.463985 7.771561 3.034577 3.960057 4.750581 6.106346 2.195531 1.094279 2.135758 2.517185 2.837846 3.405464 3.875532 4.595656 5.244700 5.803345 4.965043 6.054677 5.927362 0.000000 2.918846 2.740687 6.500030 3.225985 4.526126 5.481275 6.422586 2.229828 1.085101 2.190496 3.259340 3.306029 2.665666 2.875241 3.808594 4.072691 4.786993 5.233468 4.876382 6.480182 1.758107 0.000000 2.513882 5.376010 8.662519 3.297870 5.539535 5.939211 7.615754 3.385319 2.205741 1.086093 4.307717 2.196041 4.502069 5.308556 5.221567 6.520229 6.447860 6.664070 6.999158 7.170283 2.387136 2.746424 0.000000 5.560881 2.681510 6.810775 3.362694 2.070163 3.277042 3.952495 2.191510 2.810596 4.126107 1.088070 4.104883 2.860727 3.046122 4.069892 4.307178 5.090369 2.710658 5.169762 4.131353 2.576871 3.240736 4.758485 0.000000 5.260465 4.219639 7.868066 2.600142 2.063302 2.570222 4.214583 2.158796 2.744494 3.497471 1.089716 3.006127 3.473946 4.238031 4.405047 5.550833 5.677630 3.317681 6.143826 3.797753 2.399899 3.646713 4.018967 1.767590 0.000000 2.975171 6.298480 8.172543 2.049080 4.798389 4.662186 6.465609 3.249913 3.344926 2.213126 4.200245 1.088707 4.219580 5.516153 4.265110 6.563417 5.535279 5.919167 6.552324 5.737756 3.890088 4.175658 2.738966 5.126075 3.977213 0.000000 3.867572 5.721728 8.666988 2.087959 4.015189 3.958104 5.982261 2.802977 2.758760 2.134586 3.187210 1.099765 4.220341 5.371213 4.737962 6.633736 6.121932 5.309482 6.932899 5.229986 2.804568 3.810879 2.425810 4.040691 2.595619 1.780993 0.000000 3.951707 4.917328 4.867108 2.232753 3.614480 3.883035 4.397328 2.693317 3.877567 3.980075 3.722849 3.425960 2.136104 3.362257 1.080375 3.855051 2.135032 3.955423 3.367337 4.303135 4.779632 4.229551 5.052784 4.472197 4.379300 3.562212 4.273355 0.000000 6.272634 2.779495 2.864705 5.827286 5.447529 6.645167 5.891173 4.742327 5.241335 6.389011 5.229771 6.863698 3.424319 2.152412 3.856016 1.081353 3.400436 4.926266 2.153997 6.806616 5.838380 4.637692 7.248817 4.841264 6.273773 7.543165 7.517203 4.936385 0.000000 5.492910 5.625018 2.882336 4.641604 5.263861 5.695156 5.240314 4.682802 5.761193 6.069800 5.594069 5.811878 3.421418 3.855373 2.151125 3.400315 1.082396 4.979093 2.153651 5.639006 6.715417 5.726619 7.136900 6.044384 6.474157 5.902099 6.704346 2.463426 4.297773 0.000000 6.933982 3.529299 5.383916 4.437309 2.133244 3.236766 2.153597 3.584245 4.834835 6.012194 2.850765 5.698246 3.160840 3.066720 3.717525 3.586007 4.159712 1.078878 4.088330 3.159185 5.022918 5.065616 6.894310 2.660952 3.790085 6.478319 5.878773 4.287982 4.078770 4.952210 0.000000 8.178855 7.190919 8.012852 4.871913 3.136971 2.101458 2.154709 5.233789 6.676728 7.093568 4.484501 5.916871 5.487817 6.341324 5.299807 6.955475 6.000622 3.143170 6.787098 1.079447 6.841824 7.441151 7.906122 5.169424 4.652952 6.214115 5.807682 4.937896 7.774758 6.200491 4.172706 0.000000 C13H12BrCl2N3O C1 1 C1 1 C1 1 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2470883 0.1946419 0.1410223 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 2.40D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 9.03D-07 NBFU= 551 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92343642771 -4236.92343643 1 4.228522669344e+03 -1.470400483158e+04 3.920302793779e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349933 LenY= 6605017581 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9866 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 4.34D-14 1.01D-09 XBig12= 2.19D+02 4.64D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.34D-14 1.01D-09 XBig12= 4.71D+01 1.07D+00. 96 vectors produced by pass 2 Test12= 4.34D-14 1.01D-09 XBig12= 3.85D-01 4.88D-02. 96 vectors produced by pass 3 Test12= 4.34D-14 1.01D-09 XBig12= 2.35D-03 4.82D-03. 96 vectors produced by pass 4 Test12= 4.34D-14 1.01D-09 XBig12= 6.22D-06 1.87D-04. 96 vectors produced by pass 5 Test12= 4.34D-14 1.01D-09 XBig12= 1.26D-08 7.73D-06. 51 vectors produced by pass 6 Test12= 4.34D-14 1.01D-09 XBig12= 2.12D-11 5.04D-07. 3 vectors produced by pass 7 Test12= 4.34D-14 1.01D-09 XBig12= 3.22D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 630 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.633 -40.572 279.297 -10.994 0.645 282.406 319.766 -50.004 315.324 -10.916 1.619 344.955 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT101228.100S Sun Jul 4 21:42:37 2021 -1.76644384e+00 4.49693454e-01 1.55211935e+00 2.86632783e+02 -4.05723782e+01 2.79296809e+02 -1.09937073e+01 6.45274823e-01 2.82405825e+02 -10.9352 -0.0071 0.0060 0.0081 10.4954 11.8753 20.5276 28.3860 53.9117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2572 27.5023 53.5215 64.8231 80.9213 107.0102 122.5712 158.6811 166.6403 174.7401 189.7923 200.2870 267.5438 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3.059 8 0.621 1.893 2.565 9 0.624 1.883 2.473 10 0.627 1.874 2.384 11 0.633 1.854 2.230 12 0.638 1.839 2.130 13 0.673 1.733 1.612 14 0.690 1.681 1.438 15 0.702 1.645 1.337 16 0.713 1.614 1.257 17 0.729 1.569 1.153 18 0.752 1.506 1.027 19 0.767 1.467 0.957 20 0.779 1.435 0.905 21 0.821 1.332 0.758 22 0.845 1.274 0.686 23 0.862 1.236 0.643 24 0.867 1.224 0.629 25 0.920 1.109 0.515 26 0.974 1.002 0.426 0.242715e-86 -86.614904 -199.438187 0.177364e+23 22.248866 51.229906 0.589746e+07 6.770665 15.590032 0.100000e+01 0.000000 0.000000 0.285378e+09 8.455421 19.469326 0.105385e+08 7.022780 16.170548 8 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -4236.9234364 4.012E-9 5.323E-6 0.236677 0.2541474 -4236.6692891 -4236.6683449 -4236.7351299 -2.5327223,-5.4901008,8.0228231,10.0805066,-7.2917526,4.6029389 C01 [X(C13H12Br1Cl2N3O1)] -0.6544848 -1.1183319 2.0131085 -0.6186712 0.2448019 0.1075854 0.1656373 -0.3840293 -0.0784908 0.1575668 -0.1122798 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-0.1738837 -0.0363859 -0.3963949 0.3536971 -0.0286431 0.069095 -0.0083858 0.0417152 -0.151896 -0.0699821 -0.0684712 -0.1634221 -0.3180032 0.1584957 0.0659614 -0.2339477 0.1138209 0.0970551 0.2361431 -0.1617227 0.2852509 1.3268001 -0.0650052 0.0197538 -0.0372084 0.0337369 -0.0705511 0.0206629 -0.0605158 0.0224086 0.022753 -0.3105222 -0.0917577 0.2297485 -0.0807409 -0.1517363 0.0611034 0.2111442 0.0535577 -0.4297209 -0.2997053 -0.1212827 0.0132116 -0.1004691 -0.1875394 0.0324539 0.0667247 0.072773 -0.0397574 0.1389523 -0.0313271 0.0409329 -0.1606468 0.5771727 -0.3788339 0.138924 -0.4316183 0.4562709 1.0160065 0.6077359 -0.4709651 0.6033128 0.3478251 -0.1996327 -0.5275626 -0.2381596 0.4743479 0.354768 0.2635681 0.1802961 0.3277602 0.3662206 -0.023485 0.143037 0.0107843 0.2369844 0.022365 0.0129829 0.1299825 0.061443 -0.0210963 -0.053617 0.108649 0.003319 -0.0014757 -0.0299021 -0.017817 -0.0646816 0.0172379 0.0926476 -0.0165701 -0.0418987 0.0239868 0.098073 -0.0381837 0.0674476 0.0768896 0.0522035 -0.0478914 0.0450678 0.0685187 0.0202643 0.0512244 0.1543995 0.0277277 -0.094068 0.0005777 -0.0358531 -0.0236469 -0.0517911 0.0171917 0.0034828 -0.0704556 -0.0737549 0.0671997 0.0311679 0.0446718 0.0699781 -0.0291034 0.0673028 0.069671 0.1107689 -0.0038888 0.0499468 -0.0313682 -0.0449249 -0.0478245 -0.0310775 -0.0839575 0.0011852 -0.2019639 -0.0399135 0.0941454 0.062949 -0.0082087 0.0050055 0.0521905 0.1112405 0.0309347 0.1383875 -0.0170392 -0.0260458 -0.0297296 0.1337074 -0.052981 -0.0366286 -0.0590471 0.0830557 0.1105186 -0.0605386 -0.0176609 -0.058577 0.1315049 -0.0377618 -0.0179003 -0.0384906 0.0995535 0.1256258 -0.0249166 0.0534093 -0.0329381 0.1566293 -0.0099623 0.0486974 -0.0172375 0.0044365 0.1278093 -0.0302572 -0.0639391 -0.0497469 0.1538734 0.0095365 -0.0527616 0.0231153 0.1141578 0.0949406 -0.0321474 -0.0767918 -0.024787 0.1271049 0.0167993 -0.0873688 0.0197911 0.0747632 292.8893222|36.0830699|266.2522156|-14.4358383|-7.8943535|289.1938794 -0.000000108 0.000002077 0.000009542 0.000004461 0.000008799 -0.000004810 -0.000003218 -0.000005790 -0.000013291 -0.000000992 -0.000004463 0.000004356 0.000000709 -0.000001028 0.000000789 -0.000004237 -0.000005949 0.000001776 -0.000002118 -0.000001170 -0.000005295 0.000001663 0.000003272 0.000005616 0.000003829 0.000006915 0.000005224 -0.000000369 0.000004714 0.000010946 0.000002790 -0.000001115 0.000001922 0.000000498 0.000002627 0.000009143 0.000001033 0.000000619 -0.000003715 0.000001768 0.000003272 -0.000004882 -0.000001929 -0.000003598 -0.000000180 -0.000001890 -0.000001074 -0.000010559 -0.000002921 -0.000006147 -0.000005391 0.000000096 -0.000000735 -0.000008468 -0.000001742 -0.000003533 -0.000008695 -0.000002591 -0.000006795 -0.000004042 0.000002133 0.000006942 0.000005256 0.000003071 0.000006691 0.000001844 0.000004541 0.000005876 0.000012233 0.000003501 0.000006176 -0.000002205 0.000001715 0.000003830 0.000002820 -0.000000374 -0.000001824 0.000012749 0.000001441 0.000001612 0.000012703 -0.000003205 -0.000006266 0.000001636 0.000001398 0.000003025 -0.000012087 -0.000004682 -0.000009281 -0.000005186 -0.000000256 0.000000857 -0.000009323 -0.000004016 -0.000008533 -0.000000428 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bromuconazole_trans CONF8 octanol Redundant internal coordinates found in file. (old form). 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 79 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2318.3080662206 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0449547898 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.361929 0.000000 7.049163 5.381913 0.000000 3.371034 4.627265 6.656380 0.000000 6.002616 4.193152 6.613657 2.914590 0.000000 6.475479 5.517353 7.450901 3.123871 1.360663 0.000000 7.699041 5.515628 6.414258 4.631392 2.192040 2.258255 0.000000 3.584009 3.212596 6.101876 1.438637 2.508061 3.317939 4.418036 0.000000 2.929274 3.264967 6.927653 2.387125 3.864953 4.660485 5.900560 1.562776 0.000000 2.012281 4.723828 7.664443 2.330768 4.721227 5.166765 6.714995 2.438247 1.524867 0.000000 5.060229 3.379958 6.817305 2.407457 1.454990 2.460438 3.609378 1.550782 2.552641 3.580568 0.000000 2.914932 5.360019 7.825429 1.427570 4.040607 4.121524 5.915689 2.342156 2.366104 1.513796 3.237324 0.000000 3.870421 2.785079 4.571985 2.404569 2.974639 3.932393 4.273064 1.531088 2.595828 3.479593 2.548638 3.541617 0.000000 4.665645 1.772554 4.011857 3.744663 3.682835 4.868630 4.740261 2.591119 3.227399 4.399294 3.227140 4.763793 1.402021 0.000000 4.079896 4.049684 4.018414 2.673895 3.537422 4.153854 4.302905 2.531812 3.684877 4.139079 3.553249 3.911688 1.399538 2.381771 0.000000 5.478172 2.681477 2.720265 4.844188 4.678451 5.799732 5.212487 3.874407 4.540930 5.587677 4.500943 5.935435 2.449841 1.392390 2.774687 0.000000 4.982021 4.542842 2.732266 4.057960 4.558340 5.199867 4.806576 3.831696 4.880254 5.381225 4.739973 5.263549 2.445900 2.773000 1.389730 2.418021 0.000000 6.821807 4.220979 5.942716 3.940956 1.346791 2.209810 1.324798 3.389112 4.788089 5.780081 2.526529 5.209925 3.262699 3.606914 3.653429 4.268427 4.303298 0.000000 5.600222 3.984548 1.762006 4.948792 5.032803 5.924446 5.229197 4.339946 5.211129 5.985124 5.110488 6.124033 2.810001 2.390412 2.390122 1.387657 1.388097 4.565591 0.000000 7.452935 6.117828 7.291149 4.158382 2.096025 1.321055 1.361906 4.308858 5.765572 6.332111 3.496814 5.293736 4.541147 5.330168 4.518523 6.006168 5.282337 2.101097 5.969194 0.000000 3.840989 3.463985 7.771561 3.034577 3.960057 4.750581 6.106346 2.195531 1.094279 2.135758 2.517185 2.837846 3.405464 3.875532 4.595656 5.244700 5.803345 4.965043 6.054677 5.927362 0.000000 2.918846 2.740687 6.500030 3.225985 4.526126 5.481275 6.422586 2.229828 1.085101 2.190496 3.259340 3.306029 2.665666 2.875241 3.808594 4.072691 4.786993 5.233468 4.876382 6.480182 1.758107 0.000000 2.513882 5.376010 8.662519 3.297870 5.539535 5.939211 7.615754 3.385319 2.205741 1.086093 4.307717 2.196041 4.502069 5.308556 5.221567 6.520229 6.447860 6.664070 6.999158 7.170283 2.387136 2.746424 0.000000 5.560881 2.681510 6.810775 3.362694 2.070163 3.277042 3.952495 2.191510 2.810596 4.126107 1.088070 4.104883 2.860727 3.046122 4.069892 4.307178 5.090369 2.710658 5.169762 4.131353 2.576871 3.240736 4.758485 0.000000 5.260465 4.219639 7.868066 2.600142 2.063302 2.570222 4.214583 2.158796 2.744494 3.497471 1.089716 3.006127 3.473946 4.238031 4.405047 5.550833 5.677630 3.317681 6.143826 3.797753 2.399899 3.646713 4.018967 1.767590 0.000000 2.975171 6.298480 8.172543 2.049080 4.798389 4.662186 6.465609 3.249913 3.344926 2.213126 4.200245 1.088707 4.219580 5.516153 4.265110 6.563417 5.535279 5.919167 6.552324 5.737756 3.890088 4.175658 2.738966 5.126075 3.977213 0.000000 3.867572 5.721728 8.666988 2.087959 4.015189 3.958104 5.982261 2.802977 2.758760 2.134586 3.187210 1.099765 4.220341 5.371213 4.737962 6.633736 6.121932 5.309482 6.932899 5.229986 2.804568 3.810879 2.425810 4.040691 2.595619 1.780993 0.000000 3.951707 4.917328 4.867108 2.232753 3.614480 3.883035 4.397328 2.693317 3.877567 3.980075 3.722849 3.425960 2.136104 3.362257 1.080375 3.855051 2.135032 3.955423 3.367337 4.303135 4.779632 4.229551 5.052784 4.472197 4.379300 3.562212 4.273355 0.000000 6.272634 2.779495 2.864705 5.827286 5.447529 6.645167 5.891173 4.742327 5.241335 6.389011 5.229771 6.863698 3.424319 2.152412 3.856016 1.081353 3.400436 4.926266 2.153997 6.806616 5.838380 4.637692 7.248817 4.841264 6.273773 7.543165 7.517203 4.936385 0.000000 5.492910 5.625018 2.882336 4.641604 5.263861 5.695156 5.240314 4.682802 5.761193 6.069800 5.594069 5.811878 3.421418 3.855373 2.151125 3.400315 1.082396 4.979093 2.153651 5.639006 6.715417 5.726619 7.136900 6.044384 6.474157 5.902099 6.704346 2.463426 4.297773 0.000000 6.933982 3.529299 5.383916 4.437309 2.133244 3.236766 2.153597 3.584245 4.834835 6.012194 2.850765 5.698246 3.160840 3.066720 3.717525 3.586007 4.159712 1.078878 4.088330 3.159185 5.022918 5.065616 6.894310 2.660952 3.790085 6.478319 5.878773 4.287982 4.078770 4.952210 0.000000 8.178855 7.190919 8.012852 4.871913 3.136971 2.101458 2.154709 5.233789 6.676728 7.093568 4.484501 5.916871 5.487817 6.341324 5.299807 6.955475 6.000622 3.143170 6.787098 1.079447 6.841824 7.441151 7.906122 5.169424 4.652952 6.214115 5.807682 4.937896 7.774758 6.200491 4.172706 0.000000 C13H12BrCl2N3O C1 1 C1 1 C1 1 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2470883 0.1946419 0.1410223 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 2.40D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 9.03D-07 NBFU= 551 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92343642779 -4236.92343643 1 4.228522672539e+03 -1.470400483400e+04 3.920302793002e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349933 LenY= 6605017581 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1091.500S Sun Jul 4 21:43:53 2021 GINC-COPERNICIO PAULAPLA 04-Jul-2021 0 Wavefunction bromuconazole_trans CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9234364 RMSD=6.979e-09 Dipole=-0.6544859,-1.1183326,2.0131102 Quadrupole=-2.5327305,-5.4900946,8.0228251,10.0805046,-7.2917532,4.6029416 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 0.712648523 -3.4538831036 0.473637762 0 0.7388043483 1.5188430029 2.4790297483 0 3.7759513173 2.448163698 -1.8657475312 0 -1.6124429107 -1.1915752978 -0.4427583586 0 -2.5429738122 1.5528078871 -0.1308169299 0 -3.5223076746 1.2139026846 -1.0125492671 0 -2.5895685249 3.1877304133 -1.5902327909 0 -1.0655417523 -0.3440283297 0.5830284346 0 -0.7673481767 -1.294193913 1.7874101547 0 -0.9917429148 -2.6945162442 1.2270864056 0 -2.165957412 0.6781900612 0.9691366146 0 -1.9990569437 -2.4428117983 0.1254772551 0 0.1743392622 0.3512967546 0.0143028841 0 1.0128075479 1.1933874502 0.758289512 0 0.4910959158 0.1941048699 -1.3398251204 0 2.1152819929 1.8345834911 0.1995699317 0 1.5809155462 0.8224604144 -1.9304270416 0 -1.9998417417 2.7299342648 -0.4958215301 0 2.3853329299 1.6389329286 -1.1474214777 0 -3.5117424431 2.2237212028 -1.8642193661 0 -1.4935952182 -1.1275756251 2.588815275 0 0.2229303379 -1.1593808993 2.2100415774 0 -1.3106541687 -3.4245633148 1.9652771892 0 -1.8467607073 1.3008192273 1.8024088292 0 -3.0570200398 0.1277340143 1.2699463822 0 -2.0212477516 -3.1866543614 -0.6691849814 0 -2.9993848242 -2.3730411584 0.5770962779 0 -0.1370926998 -0.4450759006 -1.943179994 0 2.744102148 2.4713415792 0.8065702498 0 1.7946211134 0.6769164176 -2.9814869919 0 -1.1980407017 3.1983924003 0.0533959884 0 -4.1911810829 2.2700272914 -2.7017309635 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bromuconazole_trans CONF8 octanol Redundant internal coordinates found in file. (old form). 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 79 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2318.3080662206 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0449547898 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.361929 0.000000 7.049163 5.381913 0.000000 3.371034 4.627265 6.656380 0.000000 6.002616 4.193152 6.613657 2.914590 0.000000 6.475479 5.517353 7.450901 3.123871 1.360663 0.000000 7.699041 5.515628 6.414258 4.631392 2.192040 2.258255 0.000000 3.584009 3.212596 6.101876 1.438637 2.508061 3.317939 4.418036 0.000000 2.929274 3.264967 6.927653 2.387125 3.864953 4.660485 5.900560 1.562776 0.000000 2.012281 4.723828 7.664443 2.330768 4.721227 5.166765 6.714995 2.438247 1.524867 0.000000 5.060229 3.379958 6.817305 2.407457 1.454990 2.460438 3.609378 1.550782 2.552641 3.580568 0.000000 2.914932 5.360019 7.825429 1.427570 4.040607 4.121524 5.915689 2.342156 2.366104 1.513796 3.237324 0.000000 3.870421 2.785079 4.571985 2.404569 2.974639 3.932393 4.273064 1.531088 2.595828 3.479593 2.548638 3.541617 0.000000 4.665645 1.772554 4.011857 3.744663 3.682835 4.868630 4.740261 2.591119 3.227399 4.399294 3.227140 4.763793 1.402021 0.000000 4.079896 4.049684 4.018414 2.673895 3.537422 4.153854 4.302905 2.531812 3.684877 4.139079 3.553249 3.911688 1.399538 2.381771 0.000000 5.478172 2.681477 2.720265 4.844188 4.678451 5.799732 5.212487 3.874407 4.540930 5.587677 4.500943 5.935435 2.449841 1.392390 2.774687 0.000000 4.982021 4.542842 2.732266 4.057960 4.558340 5.199867 4.806576 3.831696 4.880254 5.381225 4.739973 5.263549 2.445900 2.773000 1.389730 2.418021 0.000000 6.821807 4.220979 5.942716 3.940956 1.346791 2.209810 1.324798 3.389112 4.788089 5.780081 2.526529 5.209925 3.262699 3.606914 3.653429 4.268427 4.303298 0.000000 5.600222 3.984548 1.762006 4.948792 5.032803 5.924446 5.229197 4.339946 5.211129 5.985124 5.110488 6.124033 2.810001 2.390412 2.390122 1.387657 1.388097 4.565591 0.000000 7.452935 6.117828 7.291149 4.158382 2.096025 1.321055 1.361906 4.308858 5.765572 6.332111 3.496814 5.293736 4.541147 5.330168 4.518523 6.006168 5.282337 2.101097 5.969194 0.000000 3.840989 3.463985 7.771561 3.034577 3.960057 4.750581 6.106346 2.195531 1.094279 2.135758 2.517185 2.837846 3.405464 3.875532 4.595656 5.244700 5.803345 4.965043 6.054677 5.927362 0.000000 2.918846 2.740687 6.500030 3.225985 4.526126 5.481275 6.422586 2.229828 1.085101 2.190496 3.259340 3.306029 2.665666 2.875241 3.808594 4.072691 4.786993 5.233468 4.876382 6.480182 1.758107 0.000000 2.513882 5.376010 8.662519 3.297870 5.539535 5.939211 7.615754 3.385319 2.205741 1.086093 4.307717 2.196041 4.502069 5.308556 5.221567 6.520229 6.447860 6.664070 6.999158 7.170283 2.387136 2.746424 0.000000 5.560881 2.681510 6.810775 3.362694 2.070163 3.277042 3.952495 2.191510 2.810596 4.126107 1.088070 4.104883 2.860727 3.046122 4.069892 4.307178 5.090369 2.710658 5.169762 4.131353 2.576871 3.240736 4.758485 0.000000 5.260465 4.219639 7.868066 2.600142 2.063302 2.570222 4.214583 2.158796 2.744494 3.497471 1.089716 3.006127 3.473946 4.238031 4.405047 5.550833 5.677630 3.317681 6.143826 3.797753 2.399899 3.646713 4.018967 1.767590 0.000000 2.975171 6.298480 8.172543 2.049080 4.798389 4.662186 6.465609 3.249913 3.344926 2.213126 4.200245 1.088707 4.219580 5.516153 4.265110 6.563417 5.535279 5.919167 6.552324 5.737756 3.890088 4.175658 2.738966 5.126075 3.977213 0.000000 3.867572 5.721728 8.666988 2.087959 4.015189 3.958104 5.982261 2.802977 2.758760 2.134586 3.187210 1.099765 4.220341 5.371213 4.737962 6.633736 6.121932 5.309482 6.932899 5.229986 2.804568 3.810879 2.425810 4.040691 2.595619 1.780993 0.000000 3.951707 4.917328 4.867108 2.232753 3.614480 3.883035 4.397328 2.693317 3.877567 3.980075 3.722849 3.425960 2.136104 3.362257 1.080375 3.855051 2.135032 3.955423 3.367337 4.303135 4.779632 4.229551 5.052784 4.472197 4.379300 3.562212 4.273355 0.000000 6.272634 2.779495 2.864705 5.827286 5.447529 6.645167 5.891173 4.742327 5.241335 6.389011 5.229771 6.863698 3.424319 2.152412 3.856016 1.081353 3.400436 4.926266 2.153997 6.806616 5.838380 4.637692 7.248817 4.841264 6.273773 7.543165 7.517203 4.936385 0.000000 5.492910 5.625018 2.882336 4.641604 5.263861 5.695156 5.240314 4.682802 5.761193 6.069800 5.594069 5.811878 3.421418 3.855373 2.151125 3.400315 1.082396 4.979093 2.153651 5.639006 6.715417 5.726619 7.136900 6.044384 6.474157 5.902099 6.704346 2.463426 4.297773 0.000000 6.933982 3.529299 5.383916 4.437309 2.133244 3.236766 2.153597 3.584245 4.834835 6.012194 2.850765 5.698246 3.160840 3.066720 3.717525 3.586007 4.159712 1.078878 4.088330 3.159185 5.022918 5.065616 6.894310 2.660952 3.790085 6.478319 5.878773 4.287982 4.078770 4.952210 0.000000 8.178855 7.190919 8.012852 4.871913 3.136971 2.101458 2.154709 5.233789 6.676728 7.093568 4.484501 5.916871 5.487817 6.341324 5.299807 6.955475 6.000622 3.143170 6.787098 1.079447 6.841824 7.441151 7.906122 5.169424 4.652952 6.214115 5.807682 4.937896 7.774758 6.200491 4.172706 0.000000 C13H12BrCl2N3O C1 1 C1 1 C1 1 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2470883 0.1946419 0.1410223 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 2.40D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 9.03D-07 NBFU= 551 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92343642779 -4236.92343643 1 4.228522672539e+03 -1.470400483400e+04 3.920302793002e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349933 LenY= 6605017581 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0078 247.58 0.0022 0.000 92 95 0.25950 92 96 -0.18985 93 95 0.25961 94 95 0.26931 94 96 0.48719 -4236.73940274 2 Singlet-A 5.4047 229.40 0.0512 0.000 90 97 -0.10461 92 95 0.10372 92 96 -0.18029 93 95 -0.29205 94 95 0.47537 94 96 -0.24226 94 97 -0.22066 3 Singlet-A 5.4831 226.12 0.0147 0.000 90 97 0.19558 91 97 -0.13843 92 97 0.22360 93 95 -0.26407 93 96 -0.11147 93 97 -0.14284 94 95 0.19256 94 97 0.48508 4 Singlet-A 5.5596 223.01 0.0097 0.000 90 97 0.14895 91 97 0.18771 92 95 0.22148 92 96 -0.12507 93 95 -0.18769 93 96 0.50489 93 97 0.19458 94 95 -0.13845 5 Singlet-A 5.5765 222.33 0.0703 0.000 92 95 -0.21971 92 96 -0.31772 93 95 0.36967 93 96 0.28543 93 97 -0.11009 94 95 0.15048 94 96 -0.23422 94 97 0.13475 6 Singlet-A 5.6219 220.54 0.0062 0.000 90 97 0.26233 91 97 0.29796 92 95 -0.21860 93 95 0.13114 93 96 -0.20536 93 97 0.42067 94 95 0.11184 94 97 0.13279 7 Singlet-A 5.6523 219.35 0.0002 0.000 94 98 0.55706 94 99 -0.38967 8 Singlet-A 5.8060 213.54 0.0046 0.000 90 96 0.13066 90 97 0.34493 92 96 0.11032 92 97 0.39773 94 97 -0.39390 9 Singlet-A 5.9283 209.14 0.0088 0.000 90 97 0.14489 91 97 0.14537 92 98 0.34865 92 99 -0.24945 93 97 -0.22472 93 98 0.30790 93 99 -0.22264 10 Singlet-A 5.9374 208.82 0.1064 0.000 89 97 0.12877 90 97 0.13889 91 95 -0.18873 91 96 0.15474 91 97 0.16931 92 95 0.23888 92 96 0.10074 92 98 -0.15991 92 99 0.12697 93 95 0.13389 93 97 -0.23424 93 98 -0.19446 94 96 -0.14039 94 98 0.15214 94 99 0.27288 PT51275.600S Sun Jul 4 22:37:30 2021 GINC-COPERNICIO PAULAPLA 04-Jul-2021 0 Electronic spectrum bromuconazole_trans CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9234364 RMSD=7.234e-09 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 0.712648523 -3.4538831036 0.473637762 0 0.7388043483 1.5188430029 2.4790297483 0 3.7759513173 2.448163698 -1.8657475312 0 -1.6124429107 -1.1915752978 -0.4427583586 0 -2.5429738122 1.5528078871 -0.1308169299 0 -3.5223076746 1.2139026846 -1.0125492671 0 -2.5895685249 3.1877304133 -1.5902327909 0 -1.0655417523 -0.3440283297 0.5830284346 0 -0.7673481767 -1.294193913 1.7874101547 0 -0.9917429148 -2.6945162442 1.2270864056 0 -2.165957412 0.6781900612 0.9691366146 0 -1.9990569437 -2.4428117983 0.1254772551 0 0.1743392622 0.3512967546 0.0143028841 0 1.0128075479 1.1933874502 0.758289512 0 0.4910959158 0.1941048699 -1.3398251204 0 2.1152819929 1.8345834911 0.1995699317 0 1.5809155462 0.8224604144 -1.9304270416 0 -1.9998417417 2.7299342648 -0.4958215301 0 2.3853329299 1.6389329286 -1.1474214777 0 -3.5117424431 2.2237212028 -1.8642193661 0 -1.4935952182 -1.1275756251 2.588815275 0 0.2229303379 -1.1593808993 2.2100415774 0 -1.3106541687 -3.4245633148 1.9652771892 0 -1.8467607073 1.3008192273 1.8024088292 0 -3.0570200398 0.1277340143 1.2699463822 0 -2.0212477516 -3.1866543614 -0.6691849814 0 -2.9993848242 -2.3730411584 0.5770962779 0 -0.1370926998 -0.4450759006 -1.943179994 0 2.744102148 2.4713415792 0.8065702498 0 1.7946211134 0.6769164176 -2.9814869919 0 -1.1980407017 3.1983924003 0.0533959884 0 -4.1911810829 2.2700272914 -2.7017309635 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/octanol/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bromuconazole_trans CONF8 octanol Redundant internal coordinates found in file. (old form). 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 79 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1052 A 930 A 930 1384 1052 94 94 2318.3080662206 32 32 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0449547898 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.361929 0.000000 7.049163 5.381913 0.000000 3.371034 4.627265 6.656380 0.000000 6.002616 4.193152 6.613657 2.914590 0.000000 6.475479 5.517353 7.450901 3.123871 1.360663 0.000000 7.699041 5.515628 6.414258 4.631392 2.192040 2.258255 0.000000 3.584009 3.212596 6.101876 1.438637 2.508061 3.317939 4.418036 0.000000 2.929274 3.264967 6.927653 2.387125 3.864953 4.660485 5.900560 1.562776 0.000000 2.012281 4.723828 7.664443 2.330768 4.721227 5.166765 6.714995 2.438247 1.524867 0.000000 5.060229 3.379958 6.817305 2.407457 1.454990 2.460438 3.609378 1.550782 2.552641 3.580568 0.000000 2.914932 5.360019 7.825429 1.427570 4.040607 4.121524 5.915689 2.342156 2.366104 1.513796 3.237324 0.000000 3.870421 2.785079 4.571985 2.404569 2.974639 3.932393 4.273064 1.531088 2.595828 3.479593 2.548638 3.541617 0.000000 4.665645 1.772554 4.011857 3.744663 3.682835 4.868630 4.740261 2.591119 3.227399 4.399294 3.227140 4.763793 1.402021 0.000000 4.079896 4.049684 4.018414 2.673895 3.537422 4.153854 4.302905 2.531812 3.684877 4.139079 3.553249 3.911688 1.399538 2.381771 0.000000 5.478172 2.681477 2.720265 4.844188 4.678451 5.799732 5.212487 3.874407 4.540930 5.587677 4.500943 5.935435 2.449841 1.392390 2.774687 0.000000 4.982021 4.542842 2.732266 4.057960 4.558340 5.199867 4.806576 3.831696 4.880254 5.381225 4.739973 5.263549 2.445900 2.773000 1.389730 2.418021 0.000000 6.821807 4.220979 5.942716 3.940956 1.346791 2.209810 1.324798 3.389112 4.788089 5.780081 2.526529 5.209925 3.262699 3.606914 3.653429 4.268427 4.303298 0.000000 5.600222 3.984548 1.762006 4.948792 5.032803 5.924446 5.229197 4.339946 5.211129 5.985124 5.110488 6.124033 2.810001 2.390412 2.390122 1.387657 1.388097 4.565591 0.000000 7.452935 6.117828 7.291149 4.158382 2.096025 1.321055 1.361906 4.308858 5.765572 6.332111 3.496814 5.293736 4.541147 5.330168 4.518523 6.006168 5.282337 2.101097 5.969194 0.000000 3.840989 3.463985 7.771561 3.034577 3.960057 4.750581 6.106346 2.195531 1.094279 2.135758 2.517185 2.837846 3.405464 3.875532 4.595656 5.244700 5.803345 4.965043 6.054677 5.927362 0.000000 2.918846 2.740687 6.500030 3.225985 4.526126 5.481275 6.422586 2.229828 1.085101 2.190496 3.259340 3.306029 2.665666 2.875241 3.808594 4.072691 4.786993 5.233468 4.876382 6.480182 1.758107 0.000000 2.513882 5.376010 8.662519 3.297870 5.539535 5.939211 7.615754 3.385319 2.205741 1.086093 4.307717 2.196041 4.502069 5.308556 5.221567 6.520229 6.447860 6.664070 6.999158 7.170283 2.387136 2.746424 0.000000 5.560881 2.681510 6.810775 3.362694 2.070163 3.277042 3.952495 2.191510 2.810596 4.126107 1.088070 4.104883 2.860727 3.046122 4.069892 4.307178 5.090369 2.710658 5.169762 4.131353 2.576871 3.240736 4.758485 0.000000 5.260465 4.219639 7.868066 2.600142 2.063302 2.570222 4.214583 2.158796 2.744494 3.497471 1.089716 3.006127 3.473946 4.238031 4.405047 5.550833 5.677630 3.317681 6.143826 3.797753 2.399899 3.646713 4.018967 1.767590 0.000000 2.975171 6.298480 8.172543 2.049080 4.798389 4.662186 6.465609 3.249913 3.344926 2.213126 4.200245 1.088707 4.219580 5.516153 4.265110 6.563417 5.535279 5.919167 6.552324 5.737756 3.890088 4.175658 2.738966 5.126075 3.977213 0.000000 3.867572 5.721728 8.666988 2.087959 4.015189 3.958104 5.982261 2.802977 2.758760 2.134586 3.187210 1.099765 4.220341 5.371213 4.737962 6.633736 6.121932 5.309482 6.932899 5.229986 2.804568 3.810879 2.425810 4.040691 2.595619 1.780993 0.000000 3.951707 4.917328 4.867108 2.232753 3.614480 3.883035 4.397328 2.693317 3.877567 3.980075 3.722849 3.425960 2.136104 3.362257 1.080375 3.855051 2.135032 3.955423 3.367337 4.303135 4.779632 4.229551 5.052784 4.472197 4.379300 3.562212 4.273355 0.000000 6.272634 2.779495 2.864705 5.827286 5.447529 6.645167 5.891173 4.742327 5.241335 6.389011 5.229771 6.863698 3.424319 2.152412 3.856016 1.081353 3.400436 4.926266 2.153997 6.806616 5.838380 4.637692 7.248817 4.841264 6.273773 7.543165 7.517203 4.936385 0.000000 5.492910 5.625018 2.882336 4.641604 5.263861 5.695156 5.240314 4.682802 5.761193 6.069800 5.594069 5.811878 3.421418 3.855373 2.151125 3.400315 1.082396 4.979093 2.153651 5.639006 6.715417 5.726619 7.136900 6.044384 6.474157 5.902099 6.704346 2.463426 4.297773 0.000000 6.933982 3.529299 5.383916 4.437309 2.133244 3.236766 2.153597 3.584245 4.834835 6.012194 2.850765 5.698246 3.160840 3.066720 3.717525 3.586007 4.159712 1.078878 4.088330 3.159185 5.022918 5.065616 6.894310 2.660952 3.790085 6.478319 5.878773 4.287982 4.078770 4.952210 0.000000 8.178855 7.190919 8.012852 4.871913 3.136971 2.101458 2.154709 5.233789 6.676728 7.093568 4.484501 5.916871 5.487817 6.341324 5.299807 6.955475 6.000622 3.143170 6.787098 1.079447 6.841824 7.441151 7.906122 5.169424 4.652952 6.214115 5.807682 4.937896 7.774758 6.200491 4.172706 0.000000 C13H12BrCl2N3O C1 1 C1 1 C1 1 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2470883 0.1946419 0.1410223 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 930 RedAO= T EigKep= 1.27D-06 NBF= 930 NBsUse= 926 1.00D-06 EigRej= 9.79D-07 NBFU= 926 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1037 1037 1037 1037 1037 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92677826960 -4236.98603223428 -0.059253964680 -4236.98589602692 0.000136207360 -4236.98645210382 -0.000556076899 -4236.98649330119 -0.000041197369 -4236.98649686099 -0.000003559799 -4236.98649742387 -0.000000562879 -4236.98649745458 -0.000000030715 -4236.98649746008 -0.000000005497 -4236.98649746009 -0.000000000005 -4236.98649746012 -0.000000000038 -4236.98649746026 -0.000000000131 -4236.98649746 12 4.228273482125e+03 -1.470418429007e+04 3.920668378454e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603789157 LenY= 6602681401 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT47191.200S Sun Jul 4 23:26:47 2021 GINC-COPERNICIO PAULAPLA 04-Jul-2021 0 Single Point bromuconazole_trans CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9864975 RMSD=5.354e-09 Dipole=-0.6582288,-1.0889425,1.9712497 Quadrupole=-2.5117893,-5.4705135,7.9823027,9.9057792,-7.0531015,4.5623288 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 0.712648523 -3.4538831036 0.473637762 0 0.7388043483 1.5188430029 2.4790297483 0 3.7759513173 2.448163698 -1.8657475312 0 -1.6124429107 -1.1915752978 -0.4427583586 0 -2.5429738122 1.5528078871 -0.1308169299 0 -3.5223076746 1.2139026846 -1.0125492671 0 -2.5895685249 3.1877304133 -1.5902327909 0 -1.0655417523 -0.3440283297 0.5830284346 0 -0.7673481767 -1.294193913 1.7874101547 0 -0.9917429148 -2.6945162442 1.2270864056 0 -2.165957412 0.6781900612 0.9691366146 0 -1.9990569437 -2.4428117983 0.1254772551 0 0.1743392622 0.3512967546 0.0143028841 0 1.0128075479 1.1933874502 0.758289512 0 0.4910959158 0.1941048699 -1.3398251204 0 2.1152819929 1.8345834911 0.1995699317 0 1.5809155462 0.8224604144 -1.9304270416 0 -1.9998417417 2.7299342648 -0.4958215301 0 2.3853329299 1.6389329286 -1.1474214777 0 -3.5117424431 2.2237212028 -1.8642193661 0 -1.4935952182 -1.1275756251 2.588815275 0 0.2229303379 -1.1593808993 2.2100415774 0 -1.3106541687 -3.4245633148 1.9652771892 0 -1.8467607073 1.3008192273 1.8024088292 0 -3.0570200398 0.1277340143 1.2699463822 0 -2.0212477516 -3.1866543614 -0.6691849814 0 -2.9993848242 -2.3730411584 0.5770962779 0 -0.1370926998 -0.4450759006 -1.943179994 0 2.744102148 2.4713415792 0.8065702498 0 1.7946211134 0.6769164176 -2.9814869919 0 -1.1980407017 3.1983924003 0.0533959884 0 -4.1911810829 2.2700272914 -2.7017309635