Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization bromuconazole_cis CONF14 octanol EM64L-G16RevC.01 3-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-2502284/Gau-107974.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2502284/" chk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/octanol/CONF14 #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_cis CONF14 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 1.972 1.737 1.7275 1.4138 1.4094 1.3331 1.44 1.3363 1.3084 1.3099 1.3477 1.5554 1.5398 1.5268 1.5194 1.0915 1.088 1.5093 1.0883 1.0895 1.0876 1.0892 1.0994 1.3941 1.3929 1.3865 1.3842 1.0799 1.383 1.0812 1.3828 1.0812 1.0793 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 109.5286 122.1936 109.8058 127.7494 102.6259 102.452 105.1225 107.3819 109.4595 111.6826 113.2505 109.6748 104.2271 110.7742 113.5801 107.3587 113.8328 106.9536 111.5821 110.89 106.3278 101.2256 113.3182 113.6114 112.6014 109.2084 107.2108 109.6269 110.5427 107.4945 104.3852 109.083 111.8535 115.553 108.146 107.8732 123.8651 119.5142 116.5072 121.476 116.0531 122.4638 122.4224 119.2007 118.3761 118.8503 120.34 120.8089 119.0354 120.0299 120.9328 110.1588 123.1127 126.7221 119.2584 120.0247 120.7164 114.9532 121.7991 123.2471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18.3113 137.3648 -103.638 -36.8554 -160.9064 79.8419 175.2217 0.5652 -71.7364 50.2907 166.4699 101.9015 -136.0714 -19.8922 -0.7043 -179.8434 -174.9841 5.8768 -0.262 179.4537 0.4985 179.5988 -0.1423 -179.8533 7.0708 -108.1038 131.5076 -109.0628 135.7627 15.374 126.5232 11.3487 -109.04 73.6457 -48.1446 -166.4691 -171.6054 66.6044 -51.7202 -45.2131 -167.0033 74.6721 173.2195 -10.7945 56.2864 -127.7275 -69.2117 106.7744 90.7145 -27.2838 -149.3037 -151.729 90.2727 -31.7471 -33.56 -151.5584 86.4218 -79.5447 40.2398 161.2163 38.9542 158.7387 -80.2848 160.7698 -79.4457 41.5308 -2.2774 176.7169 -178.3742 0.6201 -177.1073 2.552 -0.8314 178.828 178.8768 -0.81 -0.1685 -179.8553 0.5853 -179.9083 -179.0768 0.4297 -179.8463 -0.1109 -0.161 179.5744 179.6432 -0.0902 0.1413 -179.5921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2321.2446132489 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= 2.31D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 7.24D-07 NBFU= 551 Berny optimization. local minimum Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00349 0.00482 0.00753 0.00977 0.01178 0.01416 0.01569 0.02188 0.02237 0.02254 0.02282 0.02303 0.02306 0.02311 0.02527 0.02636 0.03071 0.03088 0.03544 0.03937 0.04820 0.04954 0.05247 0.05379 0.05617 0.05893 0.06467 0.06874 0.07095 0.07249 0.07666 0.08864 0.09545 0.09798 0.11031 0.11246 0.12927 0.13299 0.14929 0.15890 0.15955 0.15987 0.16005 0.16081 0.16431 0.20529 0.21756 0.22279 0.22455 0.23222 0.24143 0.24676 0.24992 0.25226 0.26094 0.26530 0.27694 0.28659 0.29646 0.30070 0.30717 0.32376 0.33200 0.33739 0.34606 0.34796 0.34908 0.34995 0.35031 0.35202 0.35828 0.35862 0.36021 0.36091 0.36162 0.38511 0.40406 0.41625 0.42269 0.43444 0.46279 0.47470 0.48076 0.48474 0.49563 0.53689 0.53930 0.57315 0.60754 0.64137 -2.59049055e-08 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 3.80512 3.34591 3.32918 2.71661 2.69953 2.57048 2.75052 2.54514 2.49651 2.50295 2.57395 2.95436 2.92402 2.90212 2.88272 2.06303 2.05486 2.86276 2.05236 2.05790 2.05661 2.05693 2.07889 2.64820 2.64382 2.63071 2.62744 2.04337 2.62351 2.04381 2.62337 2.04539 2.03907 2.04001 1.91007 2.13262 1.91015 2.23802 1.79354 1.79509 1.83474 1.85556 1.91376 1.94400 1.97354 1.93560 1.82610 1.92396 1.97175 1.87941 1.98286 1.87791 1.94461 1.93917 1.81761 1.78412 1.98978 1.99313 1.97473 1.88884 1.87595 1.89612 1.92615 1.90060 1.82719 1.89019 1.93267 2.01739 1.89090 1.90434 2.16713 2.08025 2.03475 2.12604 2.01946 2.13763 2.13734 2.06519 2.08063 2.06887 2.10287 2.11144 2.07163 2.10314 2.10839 1.92462 2.14196 2.21661 2.07609 2.09103 2.11606 2.00137 2.12654 2.15525 0.30512 2.36820 -1.82146 -0.60909 -2.77063 1.42518 3.07868 0.00580 -1.42380 0.67830 2.72841 1.63529 -2.54579 -0.49569 -0.00643 3.13425 -3.07400 0.06669 -0.00345 3.13077 0.00400 -3.13664 -0.00023 -3.13432 0.11270 -1.90345 2.27815 -1.88972 2.37732 0.27573 2.19992 0.18377 -1.91782 1.19307 -0.90488 -2.98746 -3.10065 1.08459 -0.99799 -0.88622 -2.98417 1.21643 3.01866 -0.17418 0.97747 -2.21537 -1.22059 1.86976 1.61968 -0.45263 -2.61249 -2.61653 1.59435 -0.56551 -0.53865 -2.61095 1.51238 -1.42984 0.64782 2.79044 0.64631 2.72397 -1.41660 2.80391 -1.40161 0.74101 -0.02417 3.10610 -3.11573 0.01453 -3.10822 0.02694 -0.01404 3.12113 3.12418 -0.01415 -0.00673 3.13813 0.00578 3.14067 -3.12933 0.00556 -3.14023 -0.00232 -0.00191 3.13599 3.14066 0.00279 0.00579 -3.13209 -0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00000 -0.00000 0.00000 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 -0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00000 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 -0.00000 -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 0.00000 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 -0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00016 -0.00016 -0.00019 0.00015 0.00016 0.00016 -0.00037 -0.00024 0.00039 0.00044 0.00045 0.00024 0.00030 0.00030 0.00010 0.00016 0.00023 0.00029 0.00032 0.00001 0.00009 0.00002 -0.00026 0.00005 0.00011 0.00014 0.00014 0.00009 0.00012 0.00012 0.00013 0.00016 0.00016 0.00003 -0.00003 -0.00000 0.00004 -0.00002 0.00001 0.00002 -0.00004 -0.00001 -0.00008 -0.00007 -0.00010 -0.00009 -0.00007 -0.00006 0.00001 -0.00002 -0.00001 -0.00003 -0.00006 -0.00005 -0.00002 -0.00005 -0.00004 -0.00011 -0.00011 -0.00011 -0.00008 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00003 0.00005 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00006 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00016 -0.00016 -0.00019 0.00015 0.00016 0.00016 -0.00037 -0.00024 0.00039 0.00044 0.00045 0.00024 0.00030 0.00030 0.00010 0.00016 0.00023 0.00029 0.00032 0.00001 0.00009 0.00002 -0.00026 0.00005 0.00011 0.00014 0.00014 0.00009 0.00012 0.00012 0.00013 0.00016 0.00016 0.00003 -0.00003 -0.00000 0.00004 -0.00002 0.00001 0.00002 -0.00004 -0.00001 -0.00008 -0.00007 -0.00010 -0.00009 -0.00007 -0.00006 0.00001 -0.00002 -0.00001 -0.00003 -0.00006 -0.00005 -0.00002 -0.00005 -0.00004 -0.00011 -0.00011 -0.00011 -0.00008 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00001 0.00001 0.00001 3.80511 3.34593 3.32921 2.71662 2.69954 2.57047 2.75055 2.54515 2.49651 2.50294 2.57394 2.95436 2.92403 2.90210 2.88272 2.06303 2.05486 2.86277 2.05236 2.05790 2.05662 2.05693 2.07889 2.64820 2.64383 2.63072 2.62744 2.04337 2.62351 2.04381 2.62337 2.04539 2.03908 2.04001 1.91010 2.13266 1.91014 2.23798 1.79354 1.79509 1.83474 1.85558 1.91377 1.94399 1.97355 1.93557 1.82611 1.92393 1.97177 1.87939 1.98287 1.87793 1.94462 1.93918 1.81760 1.78412 1.98976 1.99313 1.97477 1.88885 1.87594 1.89613 1.92609 1.90060 1.82721 1.89018 1.93266 2.01738 1.89090 1.90435 2.16712 2.08025 2.03475 2.12606 2.01944 2.13763 2.13734 2.06519 2.08064 2.06886 2.10287 2.11144 2.07162 2.10315 2.10839 1.92462 2.14195 2.21662 2.07608 2.09103 2.11607 2.00136 2.12653 2.15527 0.30496 2.36804 -1.82164 -0.60894 -2.77047 1.42534 3.07832 0.00555 -1.42341 0.67874 2.72886 1.63554 -2.54549 -0.49538 -0.00633 3.13441 -3.07377 0.06697 -0.00314 3.13077 0.00409 -3.13661 -0.00050 -3.13426 0.11281 -1.90331 2.27829 -1.88963 2.37744 0.27585 2.20005 0.18393 -1.91766 1.19310 -0.90491 -2.98746 -3.10061 1.08457 -0.99798 -0.88620 -2.98421 1.21642 3.01858 -0.17425 0.97737 -2.21546 -1.22065 1.86970 1.61969 -0.45265 -2.61249 -2.61656 1.59429 -0.56556 -0.53867 -2.61100 1.51234 -1.42995 0.64771 2.79033 0.64623 2.72388 -1.41668 2.80382 -1.40171 0.74091 -0.02417 3.10612 -3.11574 0.01454 -3.10824 0.02696 -0.01404 3.12115 3.12419 -0.01417 -0.00674 3.13808 0.00577 3.14067 -3.12936 0.00554 -3.14024 -0.00232 -0.00189 3.13602 3.14068 0.00280 0.00580 -3.13208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001272 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.295252e-08 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 2.0136 1.7706 1.7617 1.4376 1.4285 1.3602 1.4555 1.3468 1.3211 1.3245 1.3621 1.5634 1.5473 1.5357 1.5255 1.0917 1.0874 1.5149 1.0861 1.089 1.0883 1.0885 1.1001 1.4014 1.399 1.3921 1.3904 1.0813 1.3883 1.0815 1.3882 1.0824 1.079 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 109.4391 122.1899 109.4433 128.2294 102.7621 102.8509 105.123 106.3159 109.6503 111.3829 113.0754 110.9019 104.6278 110.2348 112.9732 107.6824 113.6096 107.5965 111.4177 111.106 104.1415 102.2224 114.0059 114.1981 113.1437 108.2224 107.4843 108.6395 110.3602 108.8961 104.69 108.3 110.7339 115.588 108.3404 109.1109 124.1673 119.1895 116.5825 121.8134 115.7065 122.4772 122.4606 118.3269 119.2115 118.5376 120.4854 120.9767 118.6955 120.5013 120.8021 110.2725 122.7253 127.0022 118.9512 119.8072 121.2413 114.67 121.8415 123.487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17.4822 135.6877 -104.3618 -34.8986 -158.7456 81.6566 176.3956 0.3321 -81.5775 38.8638 156.3264 93.6954 -145.8632 -28.4007 -0.3686 179.5794 -176.1272 3.8208 -0.1978 179.3797 0.2292 -179.7159 -0.0134 -179.583 6.4572 -109.0595 130.5282 -108.2728 136.2106 15.7983 126.0459 10.5292 -109.883 68.3577 -51.846 -171.1689 -177.6539 62.1424 -57.1806 -50.7769 -170.9805 69.6965 172.9565 -9.9795 56.0048 -126.9313 -69.9344 107.1296 92.8006 -25.9336 -149.6844 -149.9163 91.3495 -32.4013 -30.8623 -149.5964 86.6528 -81.9238 37.1175 159.8807 37.0306 156.0718 -81.165 160.6524 -80.3064 42.4568 -1.3846 177.9664 -178.5184 0.8325 -178.088 1.5437 -0.8042 178.8275 179.0022 -0.8107 -0.3857 179.8014 0.3311 179.9472 -179.2975 0.3187 -179.9217 -0.1328 -0.1097 179.6791 179.9467 0.1597 0.3318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0461474938 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 5.787012 0.000000 9.520314 5.329157 0.000000 3.303408 4.549000 6.634490 0.000000 5.029154 4.031070 6.286046 2.984283 0.000000 5.328438 5.240243 6.686432 3.023834 1.333124 0.000000 7.179877 5.183940 5.882190 4.804416 2.169775 2.239599 0.000000 3.550489 3.159516 6.054503 1.413826 2.479717 3.131658 4.396609 0.000000 2.898550 3.140431 6.876793 2.359144 3.843941 4.592233 5.833543 1.555396 0.000000 1.972026 4.654118 7.891707 2.306818 4.656218 5.061595 6.716819 2.426795 1.519367 0.000000 3.803747 3.366870 6.696259 2.381296 1.440037 2.428279 3.566964 1.539791 2.561237 3.439678 0.000000 2.879172 5.128151 7.304193 1.409378 4.346865 4.409947 6.203160 2.305954 2.340817 1.509335 3.506349 0.000000 5.026053 2.736666 4.529864 2.401682 2.817641 3.482134 4.094139 1.526750 2.573919 3.606149 2.506973 3.235361 0.000000 5.914050 1.736973 3.974360 3.725615 3.484697 4.420961 4.415292 2.578098 3.171474 4.494530 3.196033 4.439693 1.394101 0.000000 5.828227 3.997774 3.980269 2.697303 3.337832 3.525005 4.117471 2.523199 3.690972 4.363064 3.470796 3.517432 1.392923 2.370044 0.000000 7.259769 2.656125 2.689292 4.831527 4.420611 5.224071 4.765020 3.856381 4.493870 5.744431 4.441553 5.530967 2.437419 1.386514 2.761105 0.000000 7.185927 4.493439 2.699469 4.076827 4.304361 4.480447 4.488890 3.816677 4.876179 5.636826 4.644841 4.807346 2.433842 2.758442 1.384161 2.403838 0.000000 6.261992 4.000649 5.781731 4.151848 1.336285 2.184055 1.309891 3.446527 4.752055 5.777879 2.493093 5.501851 3.275474 3.486999 3.717217 4.102237 4.303870 0.000000 7.801248 3.951709 1.727522 4.957087 4.757668 5.237456 4.791642 4.327226 5.191080 6.216087 5.030260 5.668763 2.802358 2.384431 2.384541 1.382970 1.382814 4.465692 0.000000 6.627805 5.761732 6.421876 4.176906 2.061941 1.308381 1.347662 4.168607 5.679458 6.278461 3.451190 5.570725 4.126916 4.841345 3.951299 5.350714 4.550730 2.072023 5.211242 0.000000 3.797375 2.895473 6.389566 3.018693 4.535876 5.320898 6.337143 2.194301 1.091506 2.118828 3.389471 2.804717 2.584617 2.888705 3.654456 4.058790 4.638840 5.265397 4.792840 6.295607 0.000000 2.918464 2.967856 7.461539 3.198146 4.017710 4.945675 6.032403 2.226408 1.087990 2.197293 2.615601 3.293703 3.255754 3.549691 4.522638 4.905284 5.656403 4.835294 5.801837 6.012681 1.751478 0.000000 2.506016 5.143841 8.337911 3.270767 5.697113 6.124459 7.728596 3.362100 2.191360 1.088338 4.459477 2.185967 4.329522 5.075145 5.046880 6.245326 6.217750 6.767276 6.731161 7.321660 2.343662 2.752509 0.000000 3.122328 4.264910 7.741228 2.538871 2.071951 2.672435 4.190266 2.164451 2.848957 3.325084 1.089467 3.502012 3.442370 4.234013 4.306103 5.510161 5.565230 3.253773 6.062707 3.844279 3.862011 2.782204 4.374969 0.000000 4.238395 2.722082 6.781292 3.320140 2.045362 3.277589 3.865260 2.174681 2.744631 3.906805 1.087631 4.283692 2.874278 3.082395 4.055397 4.327690 5.075785 2.605262 5.174839 4.088893 3.440624 2.423611 4.813943 1.755648 0.000000 2.964942 6.183755 8.133328 2.043608 4.928454 4.735741 6.730033 3.230506 3.330353 2.209647 4.209333 1.089158 4.193933 5.464710 4.277665 6.519768 5.544077 6.159287 6.539025 5.913061 3.855913 4.181770 2.726447 3.990913 5.080961 0.000000 3.828599 5.179913 6.768817 2.085341 4.928133 5.016861 6.603808 2.754440 2.720080 2.126132 4.182974 1.099427 3.193132 4.308045 3.262782 5.217018 4.376125 5.940728 5.231358 6.049062 2.752221 3.781337 2.399886 4.391732 4.881548 1.769188 0.000000 5.571197 4.871237 4.821345 2.288058 3.467121 3.278039 4.331742 2.700121 3.921497 4.234762 3.643961 3.089313 2.138765 3.355367 1.079949 3.840841 2.122037 4.094015 3.355505 3.820008 4.057420 4.836759 4.957432 4.264373 4.450315 3.623906 2.907184 0.000000 8.006188 2.767644 2.840599 5.809183 5.186784 6.098311 5.388460 4.722755 5.183380 6.524445 5.177191 6.469122 3.411315 2.146143 3.842261 1.081209 3.386636 4.698837 2.147862 6.148871 4.670703 5.436054 6.958269 6.248240 4.866219 7.490615 6.152772 4.921994 0.000000 7.884771 5.574523 2.860017 4.663118 5.008434 4.930728 4.947403 4.663549 5.765288 6.353288 5.484811 5.337918 3.405854 3.839554 2.140739 3.387459 1.081189 5.009582 2.148997 4.866169 5.549540 6.608901 6.912519 6.333242 6.017462 5.924702 4.843439 2.438549 4.286104 0.000000 6.587669 3.399246 5.672605 4.731800 2.127509 3.211094 2.138073 3.748363 4.821994 6.044377 2.819199 5.983313 3.456038 3.241905 4.135926 3.793937 4.593173 1.079293 4.432207 3.130607 5.219385 4.742199 6.962106 3.666474 2.498484 6.756849 6.365254 4.722419 4.171262 5.417316 0.000000 7.338553 6.793839 6.889632 4.835088 3.101854 2.089089 2.138989 5.051155 6.577667 7.034694 4.439269 6.173206 4.981910 5.763348 4.570689 6.161131 5.047797 3.113714 5.828317 1.079107 7.190857 6.979058 8.068913 4.725021 5.140947 6.371682 6.623674 4.271637 6.980644 5.145276 4.143370 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3867792 0.1410923 0.1263340 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 5.862013 0.000000 9.625023 5.386811 0.000000 3.388300 4.619855 6.691745 0.000000 5.040683 4.206295 6.504683 2.949499 0.000000 5.263806 5.500622 7.172249 3.082117 1.360241 0.000000 7.191238 5.471224 6.211652 4.728281 2.191907 2.258915 0.000000 3.623716 3.205939 6.104009 1.437568 2.506610 3.262573 4.427165 0.000000 2.936819 3.183335 6.915642 2.383997 3.877737 4.670435 5.900023 1.563379 0.000000 2.013584 4.702297 7.923922 2.330927 4.653192 5.076130 6.716060 2.444539 1.525470 0.000000 3.855645 3.433100 6.794622 2.389690 1.455513 2.465404 3.607006 1.547324 2.569501 3.449960 0.000000 2.923411 5.209032 7.369441 1.428527 4.330446 4.452607 6.154437 2.339699 2.366538 1.514909 3.520561 0.000000 5.103166 2.777546 4.569803 2.431029 2.921586 3.773749 4.211326 1.535736 2.585478 3.624133 2.539342 3.282540 0.000000 5.986865 1.770581 4.011039 3.764017 3.647661 4.746259 4.657274 2.596078 3.188329 4.515183 3.247805 4.492296 1.401365 0.000000 5.908982 4.044641 4.018334 2.713953 3.429726 3.878101 4.191133 2.532100 3.699322 4.372789 3.506371 3.553012 1.399048 2.382398 0.000000 7.334889 2.685375 2.720098 4.870562 4.614199 5.621043 5.075881 3.878759 4.509978 5.760290 4.507347 5.581461 2.448853 1.392112 2.776051 0.000000 7.268568 4.541923 2.731716 4.098300 4.439028 4.896039 4.643204 3.833349 4.888369 5.645819 4.697798 4.843544 2.445110 2.773593 1.390382 2.419441 0.000000 6.313676 4.210658 5.892664 4.051905 1.346833 2.209949 1.324505 3.425050 4.791164 5.772602 2.521632 5.439392 3.274518 3.599968 3.648879 4.237938 4.278261 0.000000 7.875315 3.986834 1.761728 4.982914 4.932539 5.667627 5.057066 4.342393 5.199266 6.221105 5.089966 5.706417 2.808097 2.389973 2.390374 1.388302 1.388227 4.529163 0.000000 6.581747 6.074002 6.965429 4.181044 2.095110 1.321098 1.362077 4.274511 5.768246 6.291041 3.498278 5.579262 4.394519 5.192103 4.259813 5.797086 4.963663 2.100494 5.680932 0.000000 3.832789 2.918292 6.403907 3.044261 4.588363 5.453606 6.433783 2.194675 1.091707 2.128512 3.395826 2.844159 2.581852 2.884264 3.650695 4.050789 4.634731 5.309616 4.779484 6.439959 0.000000 2.927443 3.011723 7.512120 3.211994 4.045536 4.971522 6.117919 2.225665 1.087386 2.199581 2.610495 3.306901 3.266063 3.572044 4.531829 4.931235 5.674137 4.914512 5.819490 6.073851 1.758404 0.000000 2.510505 5.193351 8.365260 3.296547 5.703460 6.150086 7.743750 3.382803 2.203321 1.086061 4.471229 2.196191 4.352119 5.098814 5.059714 6.261072 6.227195 6.774919 6.735309 7.349375 2.368248 2.763175 0.000000 3.126827 4.291468 7.841707 2.548679 2.072613 2.625766 4.221938 2.158059 2.803263 3.288677 1.088991 3.486087 3.466534 4.265419 4.350470 5.562421 5.626775 3.303796 6.121184 3.835652 3.817984 2.707663 4.331459 0.000000 4.342742 2.760145 6.818344 3.339863 2.062711 3.298045 3.925248 2.179543 2.789284 3.963105 1.088311 4.326583 2.864177 3.086939 4.045011 4.339250 5.074268 2.666049 5.176532 4.133373 3.468256 2.477371 4.874661 1.771428 0.000000 2.982637 6.254893 8.213949 2.049864 4.862026 4.696985 6.610555 3.251732 3.344995 2.214517 4.196294 1.088479 4.240431 5.516003 4.325029 6.575603 5.596003 6.047825 6.589128 5.834533 3.894438 4.175672 2.742890 3.951256 5.099307 0.000000 3.871835 5.275384 6.822115 2.088934 4.933544 5.120287 6.576666 2.786583 2.757697 2.134005 4.204001 1.100103 3.240526 4.366295 3.286227 5.268224 4.398362 5.879569 5.261663 6.112577 2.812586 3.814145 2.421589 4.380514 4.926803 1.783000 0.000000 5.638237 4.909960 4.869197 2.276511 3.488738 3.563494 4.294400 2.689545 3.913193 4.229012 3.650110 3.103406 2.135932 3.362943 1.081304 3.857298 2.137715 3.949849 3.369340 4.025181 4.045191 4.825099 4.956958 4.289974 4.421853 3.657299 2.904024 0.000000 8.077951 2.788892 2.864394 5.850960 5.396266 6.493447 5.752085 4.747726 5.201814 6.541050 5.249073 6.520352 3.423987 2.152990 3.857567 1.081540 3.401738 4.888006 2.154700 6.614704 4.663569 5.468036 6.973614 6.302343 4.888185 7.545732 6.206527 4.938800 0.000000 7.974063 5.624059 2.881163 4.685655 5.128968 5.349934 5.059523 4.684200 5.780385 6.364934 5.539297 5.374736 3.421195 3.855937 2.152292 3.401358 1.082375 4.949211 2.153503 5.273712 5.549419 6.628247 6.923517 6.404823 6.016760 5.983233 4.860242 2.467494 4.298474 0.000000 6.689193 3.538212 5.513802 4.585148 2.132975 3.236727 2.153815 3.657660 4.834810 6.029500 2.841456 5.882075 3.281706 3.166183 3.865756 3.696512 4.318004 1.079032 4.229559 3.158925 5.205319 4.842029 6.958533 3.750430 2.583357 6.623800 6.235360 4.420756 4.157906 5.111508 0.000000 7.256628 7.133913 7.589675 4.871290 3.136082 2.101303 2.154809 5.184240 6.678121 7.050663 4.487172 6.203848 5.307025 6.169706 4.979969 6.694510 5.596875 3.142634 6.422985 1.079524 7.362792 7.034346 8.100980 4.702177 5.179441 6.305076 6.727362 4.589674 7.532749 5.723651 4.172620 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3611082 0.1394435 0.1220916 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= 560 560 560 560 560 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 2287.4297801158 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 -0.0448329295 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 2289.2354168486 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 -0.0452551907 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 2291.5572496639 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 -0.0452865264 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 2287.7101033281 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 -0.0450283429 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 2287.6227658724 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 -0.0450144466 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 2288.5620719875 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 -0.0451001413 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 2288.4357776764 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 -0.0450979251 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 2288.6169152830 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 -0.0451338365 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 2288.7503708578 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 -0.0451354401 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 2288.9753086188 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 -0.0451513509 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 2289.0294567243 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 -0.0451586873 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 2289.0305674600 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 -0.0451591682 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= 2.60D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.14D-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= 560 560 560 560 560 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.48237714745 -4236.65591583264 -0.173538685191 -4236.81821653660 -0.162300703967 -4236.89174704614 -0.073530509531 -4236.91732232558 -0.025575279446 -4236.91885185051 -0.001529524932 -4236.91892801603 -0.000076165517 -4236.91893721555 -0.000009199515 -4236.91893806778 -0.000000852231 -4236.91893812271 -0.000000054935 -4236.91893812832 -0.000000005606 -4236.91893812899 -0.000000000671 -4236.91893812935 -0.000000000358 -4236.91893812915 0.000000000200 -4236.91893812889 0.000000000258 -4236.91893813 15 4.229173923734e+03 -1.471031035480e+04 3.923026611049e+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. 6.04268074e-01 -2.19500484e+00 8.79229042e-02 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 -0.009149318 -0.003660832 0.003231567 -0.004522630 0.005809086 0.013521552 0.015047181 0.002455475 -0.001988173 0.000449172 -0.012513199 -0.007784124 -0.004099272 0.008350107 0.007983002 -0.011534490 -0.005954470 -0.014348324 0.013155243 -0.007908609 0.002215713 0.004355447 0.003974878 0.007964747 -0.001107373 0.005168482 0.004509810 0.003187211 0.007691830 -0.003103192 -0.007377128 0.002778911 0.005385000 -0.006276535 0.005646186 -0.009566045 0.000168316 0.000556760 -0.001317412 0.002894326 -0.001625437 -0.004665763 -0.001650788 -0.001849668 -0.004285414 0.002911605 0.002482918 0.003222984 0.001083385 -0.002139902 -0.004685980 0.003584660 0.009108233 0.014123788 -0.007620911 -0.001038757 0.001184376 0.005644569 -0.014135421 -0.009727139 0.001110532 -0.000388768 -0.000235837 -0.000214731 -0.000779262 -0.000324699 -0.001487808 -0.001427270 0.000732360 -0.000379736 0.000141486 -0.002190281 0.000842313 0.000521066 0.000048461 -0.000178170 -0.001234378 0.000888837 0.002209145 0.000137264 0.000190455 -0.001787424 -0.000327105 0.000257707 0.000248157 0.000229572 0.000293018 0.001000484 -0.000167494 -0.000666220 -0.000433392 0.000495962 -0.000504105 -0.000072039 -0.000397643 -0.000360668 0.015047181 0.005461380 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4236.92362867046 -4236.92362947417 -0.000000803704 -4236.92362947256 0.000000001604 -4236.92362948580 -0.000000013239 -4236.92362948680 -0.000000000995 -4236.92362948661 0.000000000191 -4236.92362948689 -0.000000000284 -4236.92362948674 0.000000000147 -4236.92362949 8 4.228526333740e+03 -1.464521930759e+04 3.890791106337e+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) PT136143.200S Sat Jul 3 17:11:57 2021 3.32227013e-01 -2.34228340e+00 -7.54819148e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -4236.9236295 4.217E-9 1.019E-5 -10.5067415,-2.8034502,13.3101917,-0.816823,-0.0037584,0.1065431 C01 [X(C13H12Br1Cl2N3O1)] -0.4531157 2.3097564 -0.2491498 0.000001257 0.000019095 0.000016717 0.000018817 0.000004561 0.000001059 0.000009732 -0.000017720 -0.000020876 0.000000984 0.000005970 0.000003579 -0.000012218 -0.000002750 -0.000002236 -0.000005795 -0.000011903 0.000025201 -0.000026123 -0.000011139 0.000005745 0.000005391 0.000012337 0.000006245 0.000001309 -0.000000915 0.000006431 0.000004596 0.000009282 0.000009868 0.000004044 0.000010465 0.000000747 -0.000010717 0.000012453 0.000009409 -0.000002857 -0.000008018 -0.000000554 0.000006656 -0.000007821 -0.000009305 0.000000243 -0.000005973 -0.000006933 0.000015610 -0.000007489 -0.000008505 -0.000002655 -0.000010040 -0.000010488 0.000003598 -0.000007884 -0.000013817 -0.000009047 -0.000014714 -0.000011419 0.000000303 0.000014825 -0.000022230 0.000012264 0.000004360 0.000002773 0.000011584 0.000010562 0.000007496 0.000004978 0.000012906 0.000012045 0.000002036 0.000007034 0.000010550 0.000004522 0.000008583 0.000003093 -0.000010696 0.000009613 0.000011773 -0.000004008 0.000002469 0.000005508 -0.000009800 -0.000002608 -0.000002259 0.000012913 -0.000012045 -0.000014419 -0.000007935 -0.000012668 -0.000011656 0.000001235 -0.000006599 -0.000002306 -0.000020221 -0.000004230 -0.000001235 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_cis CONF14 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_cis CONF14 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_cis/octanol/CONF14/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 2.0136 1.7706 1.7617 1.4376 1.4285 1.3602 1.4555 1.3468 1.3211 1.3245 1.3621 1.5634 1.5473 1.5357 1.5255 1.0917 1.0874 1.5149 1.0861 1.089 1.0883 1.0885 1.1001 1.4014 1.399 1.3921 1.3904 1.0813 1.3883 1.0815 1.3882 1.0824 1.079 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 109.4391 122.1899 109.4433 128.2294 102.7621 102.8509 105.123 106.3159 109.6503 111.3829 113.0754 110.9019 104.6278 110.2348 112.9732 107.6824 113.6096 107.5965 111.4177 111.106 104.1415 102.2224 114.0059 114.1981 113.1437 108.2224 107.4843 108.6395 110.3602 108.8961 104.69 108.3 110.7339 115.588 108.3404 109.1109 124.1673 119.1895 116.5825 121.8134 115.7065 122.4772 122.4606 118.3269 119.2115 118.5376 120.4854 120.9767 118.6955 120.5013 120.8021 110.2725 122.7253 127.0022 118.9512 119.8072 121.2413 114.67 121.8415 123.487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17.4822 135.6877 -104.3618 -34.8986 -158.7456 81.6566 176.3956 0.3321 -81.5775 38.8638 156.3264 93.6954 -145.8632 -28.4007 -0.3686 179.5794 -176.1272 3.8208 -0.1978 179.3797 0.2292 -179.7159 -0.0134 -179.583 6.4572 -109.0595 130.5282 -108.2728 136.2106 15.7983 126.0459 10.5292 -109.883 68.3577 -51.846 -171.1689 -177.6539 62.1424 -57.1806 -50.7769 -170.9805 69.6965 172.9565 -9.9795 56.0048 -126.9313 -69.9344 107.1296 92.8006 -25.9336 -149.6844 -149.9163 91.3495 -32.4013 -30.8623 -149.5964 86.6528 -81.9238 37.1175 159.8807 37.0306 156.0718 -81.165 160.6524 -80.3064 42.4568 -1.3846 177.9664 -178.5184 0.8325 -178.088 1.5437 -0.8042 178.8275 179.0022 -0.8107 -0.3857 179.8014 0.3311 179.9472 -179.2975 0.3187 -179.9217 -0.1328 -0.1097 179.6791 179.9467 0.1597 0.3318 -179.4553 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00231 0.00255 0.00605 0.00748 0.00880 0.01125 0.01374 0.01700 0.01804 0.02105 0.02352 0.02475 0.02555 0.02627 0.02699 0.02710 0.02981 0.03678 0.03878 0.04292 0.04444 0.04558 0.04719 0.05104 0.05790 0.05937 0.06420 0.06545 0.06787 0.07070 0.07299 0.08357 0.08443 0.09540 0.09599 0.10175 0.11102 0.11246 0.11729 0.11800 0.11884 0.12257 0.12726 0.14061 0.14496 0.15183 0.15478 0.18081 0.19293 0.19567 0.20497 0.21087 0.22349 0.22736 0.23296 0.24541 0.24663 0.24974 0.25282 0.26111 0.27029 0.27329 0.29020 0.30165 0.30498 0.32938 0.33376 0.33596 0.34329 0.34540 0.34811 0.34939 0.35012 0.35228 0.36137 0.36387 0.36563 0.36895 0.37263 0.38637 0.39133 0.40767 0.42613 0.44859 0.45545 0.46465 0.49662 0.50457 0.55321 0.56100 Angle between quadratic step and forces= 72.27 degrees. 1 2 0.00045293 0.00000016 0.00000010 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 3.80512 3.34591 3.32918 2.71661 2.69953 2.57048 2.75052 2.54514 2.49651 2.50295 2.57395 2.95436 2.92402 2.90212 2.88272 2.06303 2.05486 2.86276 2.05236 2.05790 2.05661 2.05693 2.07889 2.64820 2.64382 2.63071 2.62744 2.04337 2.62351 2.04381 2.62337 2.04539 2.03907 2.04001 1.91007 2.13262 1.91015 2.23802 1.79354 1.79509 1.83474 1.85556 1.91376 1.94400 1.97354 1.93560 1.82610 1.92396 1.97175 1.87941 1.98286 1.87791 1.94461 1.93917 1.81761 1.78412 1.98978 1.99313 1.97473 1.88884 1.87595 1.89612 1.92615 1.90060 1.82719 1.89019 1.93267 2.01739 1.89090 1.90434 2.16713 2.08025 2.03475 2.12604 2.01946 2.13763 2.13734 2.06519 2.08063 2.06887 2.10287 2.11144 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0.00003 0.00002 0.00001 0.00001 0.00000 3.80512 3.34593 3.32922 2.71663 2.69955 2.57048 2.75054 2.54516 2.49650 2.50294 2.57394 2.95433 2.92404 2.90211 2.88270 2.06304 2.05486 2.86275 2.05236 2.05789 2.05661 2.05693 2.07889 2.64820 2.64383 2.63072 2.62744 2.04337 2.62350 2.04381 2.62336 2.04539 2.03908 2.04001 1.91015 2.13264 1.91012 2.23801 1.79356 1.79510 1.83473 1.85559 1.91376 1.94399 1.97358 1.93555 1.82613 1.92390 1.97180 1.87938 1.98288 1.87791 1.94462 1.93919 1.81759 1.78413 1.98976 1.99312 1.97474 1.88885 1.87596 1.89615 1.92610 1.90058 1.82723 1.89018 1.93264 2.01737 1.89091 1.90434 2.16714 2.08025 2.03474 2.12607 2.01942 2.13764 2.13734 2.06518 2.08064 2.06886 2.10287 2.11145 2.07162 2.10315 2.10839 1.92462 2.14196 2.21661 2.07608 2.09102 2.11607 2.00136 2.12653 2.15527 0.30472 2.36780 -1.82191 -0.60875 -2.77028 1.42556 3.07832 0.00570 -1.42305 0.67911 2.72921 1.63572 -2.54531 -0.49520 -0.00644 3.13436 -3.07373 0.06708 -0.00328 3.13074 0.00411 -3.13665 -0.00041 -3.13430 0.11300 -1.90310 2.27851 -1.88944 2.37764 0.27607 2.20024 0.18414 -1.91744 1.19319 -0.90481 -2.98736 -3.10052 1.08467 -0.99788 -0.88609 -2.98408 1.21655 3.01856 -0.17427 0.97735 -2.21548 -1.22069 1.86967 1.61962 -0.45273 -2.61257 -2.61666 1.59418 -0.56566 -0.53879 -2.61114 1.51221 -1.43002 0.64764 2.79026 0.64616 2.72382 -1.41674 2.80375 -1.40177 0.74084 -0.02419 3.10612 -3.11577 0.01454 -3.10822 0.02697 -0.01403 3.12116 3.12420 -0.01415 -0.00675 3.13809 0.00576 3.14067 -3.12937 0.00553 -3.14023 -0.00231 -0.00189 3.13602 3.14068 0.00280 0.00580 -3.13209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.002176 0.000453 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.507701e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2289.0305674600 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 -0.0451591682 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.862013 0.000000 9.625023 5.386811 0.000000 3.388300 4.619855 6.691745 0.000000 5.040683 4.206295 6.504683 2.949499 0.000000 5.263806 5.500622 7.172249 3.082117 1.360241 0.000000 7.191238 5.471224 6.211652 4.728281 2.191907 2.258915 0.000000 3.623716 3.205939 6.104009 1.437568 2.506610 3.262573 4.427165 0.000000 2.936819 3.183335 6.915642 2.383997 3.877737 4.670435 5.900023 1.563379 0.000000 2.013584 4.702297 7.923922 2.330927 4.653192 5.076130 6.716060 2.444539 1.525470 0.000000 3.855645 3.433100 6.794622 2.389690 1.455513 2.465404 3.607006 1.547324 2.569501 3.449960 0.000000 2.923411 5.209032 7.369441 1.428527 4.330446 4.452607 6.154437 2.339699 2.366538 1.514909 3.520561 0.000000 5.103166 2.777546 4.569803 2.431029 2.921586 3.773749 4.211326 1.535736 2.585478 3.624133 2.539342 3.282540 0.000000 5.986865 1.770581 4.011039 3.764017 3.647661 4.746259 4.657274 2.596078 3.188329 4.515183 3.247805 4.492296 1.401365 0.000000 5.908982 4.044641 4.018334 2.713953 3.429726 3.878101 4.191133 2.532100 3.699322 4.372789 3.506371 3.553012 1.399048 2.382398 0.000000 7.334889 2.685375 2.720098 4.870562 4.614199 5.621043 5.075881 3.878759 4.509978 5.760290 4.507347 5.581461 2.448853 1.392112 2.776051 0.000000 7.268568 4.541923 2.731716 4.098300 4.439028 4.896039 4.643204 3.833349 4.888369 5.645819 4.697798 4.843544 2.445110 2.773593 1.390382 2.419441 0.000000 6.313676 4.210658 5.892664 4.051905 1.346833 2.209949 1.324505 3.425050 4.791164 5.772602 2.521632 5.439392 3.274518 3.599968 3.648879 4.237938 4.278261 0.000000 7.875315 3.986834 1.761728 4.982914 4.932539 5.667627 5.057066 4.342393 5.199266 6.221105 5.089966 5.706417 2.808097 2.389973 2.390374 1.388302 1.388227 4.529163 0.000000 6.581747 6.074002 6.965429 4.181044 2.095110 1.321098 1.362077 4.274511 5.768246 6.291041 3.498278 5.579262 4.394519 5.192103 4.259813 5.797086 4.963663 2.100494 5.680932 0.000000 3.832789 2.918292 6.403907 3.044261 4.588363 5.453606 6.433783 2.194675 1.091707 2.128512 3.395826 2.844159 2.581852 2.884264 3.650695 4.050789 4.634731 5.309616 4.779484 6.439959 0.000000 2.927443 3.011723 7.512120 3.211994 4.045536 4.971522 6.117919 2.225665 1.087386 2.199581 2.610495 3.306901 3.266063 3.572044 4.531829 4.931235 5.674137 4.914512 5.819490 6.073851 1.758404 0.000000 2.510505 5.193351 8.365260 3.296547 5.703460 6.150086 7.743750 3.382803 2.203321 1.086061 4.471229 2.196191 4.352119 5.098814 5.059714 6.261072 6.227195 6.774919 6.735309 7.349375 2.368248 2.763175 0.000000 3.126827 4.291468 7.841707 2.548679 2.072613 2.625766 4.221938 2.158059 2.803263 3.288677 1.088991 3.486087 3.466534 4.265419 4.350470 5.562421 5.626775 3.303796 6.121184 3.835652 3.817984 2.707663 4.331459 0.000000 4.342742 2.760145 6.818344 3.339863 2.062711 3.298045 3.925248 2.179543 2.789284 3.963105 1.088311 4.326583 2.864177 3.086939 4.045011 4.339250 5.074268 2.666049 5.176532 4.133373 3.468256 2.477371 4.874661 1.771428 0.000000 2.982637 6.254893 8.213949 2.049864 4.862026 4.696985 6.610555 3.251732 3.344995 2.214517 4.196294 1.088479 4.240431 5.516003 4.325029 6.575603 5.596003 6.047825 6.589128 5.834533 3.894438 4.175672 2.742890 3.951256 5.099307 0.000000 3.871835 5.275384 6.822115 2.088934 4.933544 5.120287 6.576666 2.786583 2.757697 2.134005 4.204001 1.100103 3.240526 4.366295 3.286227 5.268224 4.398362 5.879569 5.261663 6.112577 2.812586 3.814145 2.421589 4.380514 4.926803 1.783000 0.000000 5.638237 4.909960 4.869197 2.276511 3.488738 3.563494 4.294400 2.689545 3.913193 4.229012 3.650110 3.103406 2.135932 3.362943 1.081304 3.857298 2.137715 3.949849 3.369340 4.025181 4.045191 4.825099 4.956958 4.289974 4.421853 3.657299 2.904024 0.000000 8.077951 2.788892 2.864394 5.850960 5.396266 6.493447 5.752085 4.747726 5.201814 6.541050 5.249073 6.520352 3.423987 2.152990 3.857567 1.081540 3.401738 4.888006 2.154700 6.614704 4.663569 5.468036 6.973614 6.302343 4.888185 7.545732 6.206527 4.938800 0.000000 7.974063 5.624059 2.881163 4.685655 5.128968 5.349934 5.059523 4.684200 5.780385 6.364934 5.539297 5.374736 3.421195 3.855937 2.152292 3.401358 1.082375 4.949211 2.153503 5.273712 5.549419 6.628247 6.923517 6.404823 6.016760 5.983233 4.860242 2.467494 4.298474 0.000000 6.689193 3.538212 5.513802 4.585148 2.132975 3.236727 2.153815 3.657660 4.834810 6.029500 2.841456 5.882075 3.281706 3.166183 3.865756 3.696512 4.318004 1.079032 4.229559 3.158925 5.205319 4.842029 6.958533 3.750430 2.583357 6.623800 6.235360 4.420756 4.157906 5.111508 0.000000 7.256628 7.133913 7.589675 4.871290 3.136082 2.101303 2.154809 5.184240 6.678121 7.050663 4.487172 6.203848 5.307025 6.169706 4.979969 6.694510 5.596875 3.142634 6.422985 1.079524 7.362792 7.034346 8.100980 4.702177 5.179441 6.305076 6.727362 4.589674 7.532749 5.723651 4.172620 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3611082 0.1394435 0.1220916 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= 2.60D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.14D-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= 560 560 560 560 560 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92362948655 -4236.92362949 1 4.228526333592e+03 -1.464521931039e+04 3.890791109289e+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. 9873 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= 2.58D+02 7.08D+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= 5.60D+01 1.23D+00. 96 vectors produced by pass 2 Test12= 4.34D-14 1.01D-09 XBig12= 5.68D-01 5.70D-02. 96 vectors produced by pass 3 Test12= 4.34D-14 1.01D-09 XBig12= 4.88D-03 4.89D-03. 96 vectors produced by pass 4 Test12= 4.34D-14 1.01D-09 XBig12= 1.44D-05 2.70D-04. 96 vectors produced by pass 5 Test12= 4.34D-14 1.01D-09 XBig12= 2.63D-08 1.20D-05. 51 vectors produced by pass 6 Test12= 4.34D-14 1.01D-09 XBig12= 4.26D-11 5.68D-07. 3 vectors produced by pass 7 Test12= 4.34D-14 1.01D-09 XBig12= 6.29D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-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. 341.727 6.105 238.665 9.791 -28.762 267.945 382.367 11.225 273.101 11.593 -39.771 323.663 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102167S Sat Jul 3 18:58:37 2021 3.32227587e-01 -2.34228305e+00 -7.54818679e-02 3.41727035e+02 6.10532357e+00 2.38665045e+02 9.79139553e+00 -2.87624537e+01 2.67945487e+02 -6.2580 -1.7996 -0.0061 -0.0060 0.0055 8.7324 27.1416 34.1092 46.2328 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 26.1348 33.9169 46.1020 64.7380 76.7108 100.5023 106.8151 130.5108 172.2797 178.8509 182.8728 207.0604 285.8550 305.8449 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-0.000014424 -0.000007928 -0.000012670 -0.000011664 0.000001240 -0.000006587 -0.000002294 -0.000020222 -0.000004220 -0.000001229 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 3-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_cis/octanol/CON #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_cis CONF14 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 2289.0305674600 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 -0.0451591682 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.862013 0.000000 9.625023 5.386811 0.000000 3.388300 4.619855 6.691745 0.000000 5.040683 4.206295 6.504683 2.949499 0.000000 5.263806 5.500622 7.172249 3.082117 1.360241 0.000000 7.191238 5.471224 6.211652 4.728281 2.191907 2.258915 0.000000 3.623716 3.205939 6.104009 1.437568 2.506610 3.262573 4.427165 0.000000 2.936819 3.183335 6.915642 2.383997 3.877737 4.670435 5.900023 1.563379 0.000000 2.013584 4.702297 7.923922 2.330927 4.653192 5.076130 6.716060 2.444539 1.525470 0.000000 3.855645 3.433100 6.794622 2.389690 1.455513 2.465404 3.607006 1.547324 2.569501 3.449960 0.000000 2.923411 5.209032 7.369441 1.428527 4.330446 4.452607 6.154437 2.339699 2.366538 1.514909 3.520561 0.000000 5.103166 2.777546 4.569803 2.431029 2.921586 3.773749 4.211326 1.535736 2.585478 3.624133 2.539342 3.282540 0.000000 5.986865 1.770581 4.011039 3.764017 3.647661 4.746259 4.657274 2.596078 3.188329 4.515183 3.247805 4.492296 1.401365 0.000000 5.908982 4.044641 4.018334 2.713953 3.429726 3.878101 4.191133 2.532100 3.699322 4.372789 3.506371 3.553012 1.399048 2.382398 0.000000 7.334889 2.685375 2.720098 4.870562 4.614199 5.621043 5.075881 3.878759 4.509978 5.760290 4.507347 5.581461 2.448853 1.392112 2.776051 0.000000 7.268568 4.541923 2.731716 4.098300 4.439028 4.896039 4.643204 3.833349 4.888369 5.645819 4.697798 4.843544 2.445110 2.773593 1.390382 2.419441 0.000000 6.313676 4.210658 5.892664 4.051905 1.346833 2.209949 1.324505 3.425050 4.791164 5.772602 2.521632 5.439392 3.274518 3.599968 3.648879 4.237938 4.278261 0.000000 7.875315 3.986834 1.761728 4.982914 4.932539 5.667627 5.057066 4.342393 5.199266 6.221105 5.089966 5.706417 2.808097 2.389973 2.390374 1.388302 1.388227 4.529163 0.000000 6.581747 6.074002 6.965429 4.181044 2.095110 1.321098 1.362077 4.274511 5.768246 6.291041 3.498278 5.579262 4.394519 5.192103 4.259813 5.797086 4.963663 2.100494 5.680932 0.000000 3.832789 2.918292 6.403907 3.044261 4.588363 5.453606 6.433783 2.194675 1.091707 2.128512 3.395826 2.844159 2.581852 2.884264 3.650695 4.050789 4.634731 5.309616 4.779484 6.439959 0.000000 2.927443 3.011723 7.512120 3.211994 4.045536 4.971522 6.117919 2.225665 1.087386 2.199581 2.610495 3.306901 3.266063 3.572044 4.531829 4.931235 5.674137 4.914512 5.819490 6.073851 1.758404 0.000000 2.510505 5.193351 8.365260 3.296547 5.703460 6.150086 7.743750 3.382803 2.203321 1.086061 4.471229 2.196191 4.352119 5.098814 5.059714 6.261072 6.227195 6.774919 6.735309 7.349375 2.368248 2.763175 0.000000 3.126827 4.291468 7.841707 2.548679 2.072613 2.625766 4.221938 2.158059 2.803263 3.288677 1.088991 3.486087 3.466534 4.265419 4.350470 5.562421 5.626775 3.303796 6.121184 3.835652 3.817984 2.707663 4.331459 0.000000 4.342742 2.760145 6.818344 3.339863 2.062711 3.298045 3.925248 2.179543 2.789284 3.963105 1.088311 4.326583 2.864177 3.086939 4.045011 4.339250 5.074268 2.666049 5.176532 4.133373 3.468256 2.477371 4.874661 1.771428 0.000000 2.982637 6.254893 8.213949 2.049864 4.862026 4.696985 6.610555 3.251732 3.344995 2.214517 4.196294 1.088479 4.240431 5.516003 4.325029 6.575603 5.596003 6.047825 6.589128 5.834533 3.894438 4.175672 2.742890 3.951256 5.099307 0.000000 3.871835 5.275384 6.822115 2.088934 4.933544 5.120287 6.576666 2.786583 2.757697 2.134005 4.204001 1.100103 3.240526 4.366295 3.286227 5.268224 4.398362 5.879569 5.261663 6.112577 2.812586 3.814145 2.421589 4.380514 4.926803 1.783000 0.000000 5.638237 4.909960 4.869197 2.276511 3.488738 3.563494 4.294400 2.689545 3.913193 4.229012 3.650110 3.103406 2.135932 3.362943 1.081304 3.857298 2.137715 3.949849 3.369340 4.025181 4.045191 4.825099 4.956958 4.289974 4.421853 3.657299 2.904024 0.000000 8.077951 2.788892 2.864394 5.850960 5.396266 6.493447 5.752085 4.747726 5.201814 6.541050 5.249073 6.520352 3.423987 2.152990 3.857567 1.081540 3.401738 4.888006 2.154700 6.614704 4.663569 5.468036 6.973614 6.302343 4.888185 7.545732 6.206527 4.938800 0.000000 7.974063 5.624059 2.881163 4.685655 5.128968 5.349934 5.059523 4.684200 5.780385 6.364934 5.539297 5.374736 3.421195 3.855937 2.152292 3.401358 1.082375 4.949211 2.153503 5.273712 5.549419 6.628247 6.923517 6.404823 6.016760 5.983233 4.860242 2.467494 4.298474 0.000000 6.689193 3.538212 5.513802 4.585148 2.132975 3.236727 2.153815 3.657660 4.834810 6.029500 2.841456 5.882075 3.281706 3.166183 3.865756 3.696512 4.318004 1.079032 4.229559 3.158925 5.205319 4.842029 6.958533 3.750430 2.583357 6.623800 6.235360 4.420756 4.157906 5.111508 0.000000 7.256628 7.133913 7.589675 4.871290 3.136082 2.101303 2.154809 5.184240 6.678121 7.050663 4.487172 6.203848 5.307025 6.169706 4.979969 6.694510 5.596875 3.142634 6.422985 1.079524 7.362792 7.034346 8.100980 4.702177 5.179441 6.305076 6.727362 4.589674 7.532749 5.723651 4.172620 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3611082 0.1394435 0.1220916 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= 2.60D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.14D-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= 560 560 560 560 560 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92362948662 -4236.92362949 1 4.228526333563e+03 -1.464521930948e+04 3.890791108408e+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. PT1097.500S Sat Jul 3 18:59:54 2021 GINC-COPERNICIO PAULAPLA 03-Jul-2021 0 Wavefunction bromuconazole_cis CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9236295 RMSD=5.047e-09 Dipole=-0.4531154,2.3097566,-0.2491497 Quadrupole=-10.5067379,-2.803455,13.3101929,-0.8168211,-0.0037599,0.106542 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -4.2040641429 0.2828775748 -0.1985068166 0 0.9411202429 1.7205755311 2.2146454395 0 5.3370255081 1.3543391199 -0.8772186714 0 -1.0920592213 -0.4480765952 -1.32176373 0 0.1065417805 -2.1422326765 0.7741214443 0 -0.2022813065 -3.1353362672 -0.1025937836 0 1.8341972877 -3.4907558852 0.8079707187 0 -0.586222691 0.1045574537 -0.0948467234 0 -1.4942350418 1.3426553659 0.1997408756 0 -2.5865448994 1.2809597584 -0.8633268528 0 -0.7623120645 -0.9930511757 0.9814702228 0 -1.9015880713 0.5253042868 -1.9834908264 0 0.8951661679 0.4716215026 -0.2658308415 0 1.6506697847 1.1614516463 0.691859839 0 1.5736859823 0.0525141555 -1.4153070213 0 3.0034589492 1.440084344 0.5177889234 0 2.923756819 0.313077162 -1.6216499094 0 1.32483337 -2.3717011287 1.3004937858 0 3.6248514864 1.0094334221 -0.646597044 0 0.8610276469 -3.917177658 -0.0442969099 0 -0.9339027948 2.2669237016 0.0461857142 0 -1.8771667079 1.3555926188 1.2173869807 0 -2.975268315 2.2524246054 -1.1543210782 0 -1.794813388 -1.3386012622 0.9605302976 0 -0.5446236335 -0.5926464324 1.9697555509 0 -2.5638037268 0.0065505047 -2.6742520463 0 -1.276438652 1.2335920591 -2.5471777014 0 1.0222524418 -0.4992220539 -2.1641238969 0 3.5550252245 1.9778158234 1.2769648725 0 3.4174195289 -0.0269852464 -2.5228658095 0 1.7839886028 -1.7101880735 2.0187464416 0 0.9345689921 -4.8229529668 -0.6269935027 Gaussian 16 3-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_cis/octanol/CON #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_cis CONF14 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 2289.0305674600 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 -0.0451591682 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.862013 0.000000 9.625023 5.386811 0.000000 3.388300 4.619855 6.691745 0.000000 5.040683 4.206295 6.504683 2.949499 0.000000 5.263806 5.500622 7.172249 3.082117 1.360241 0.000000 7.191238 5.471224 6.211652 4.728281 2.191907 2.258915 0.000000 3.623716 3.205939 6.104009 1.437568 2.506610 3.262573 4.427165 0.000000 2.936819 3.183335 6.915642 2.383997 3.877737 4.670435 5.900023 1.563379 0.000000 2.013584 4.702297 7.923922 2.330927 4.653192 5.076130 6.716060 2.444539 1.525470 0.000000 3.855645 3.433100 6.794622 2.389690 1.455513 2.465404 3.607006 1.547324 2.569501 3.449960 0.000000 2.923411 5.209032 7.369441 1.428527 4.330446 4.452607 6.154437 2.339699 2.366538 1.514909 3.520561 0.000000 5.103166 2.777546 4.569803 2.431029 2.921586 3.773749 4.211326 1.535736 2.585478 3.624133 2.539342 3.282540 0.000000 5.986865 1.770581 4.011039 3.764017 3.647661 4.746259 4.657274 2.596078 3.188329 4.515183 3.247805 4.492296 1.401365 0.000000 5.908982 4.044641 4.018334 2.713953 3.429726 3.878101 4.191133 2.532100 3.699322 4.372789 3.506371 3.553012 1.399048 2.382398 0.000000 7.334889 2.685375 2.720098 4.870562 4.614199 5.621043 5.075881 3.878759 4.509978 5.760290 4.507347 5.581461 2.448853 1.392112 2.776051 0.000000 7.268568 4.541923 2.731716 4.098300 4.439028 4.896039 4.643204 3.833349 4.888369 5.645819 4.697798 4.843544 2.445110 2.773593 1.390382 2.419441 0.000000 6.313676 4.210658 5.892664 4.051905 1.346833 2.209949 1.324505 3.425050 4.791164 5.772602 2.521632 5.439392 3.274518 3.599968 3.648879 4.237938 4.278261 0.000000 7.875315 3.986834 1.761728 4.982914 4.932539 5.667627 5.057066 4.342393 5.199266 6.221105 5.089966 5.706417 2.808097 2.389973 2.390374 1.388302 1.388227 4.529163 0.000000 6.581747 6.074002 6.965429 4.181044 2.095110 1.321098 1.362077 4.274511 5.768246 6.291041 3.498278 5.579262 4.394519 5.192103 4.259813 5.797086 4.963663 2.100494 5.680932 0.000000 3.832789 2.918292 6.403907 3.044261 4.588363 5.453606 6.433783 2.194675 1.091707 2.128512 3.395826 2.844159 2.581852 2.884264 3.650695 4.050789 4.634731 5.309616 4.779484 6.439959 0.000000 2.927443 3.011723 7.512120 3.211994 4.045536 4.971522 6.117919 2.225665 1.087386 2.199581 2.610495 3.306901 3.266063 3.572044 4.531829 4.931235 5.674137 4.914512 5.819490 6.073851 1.758404 0.000000 2.510505 5.193351 8.365260 3.296547 5.703460 6.150086 7.743750 3.382803 2.203321 1.086061 4.471229 2.196191 4.352119 5.098814 5.059714 6.261072 6.227195 6.774919 6.735309 7.349375 2.368248 2.763175 0.000000 3.126827 4.291468 7.841707 2.548679 2.072613 2.625766 4.221938 2.158059 2.803263 3.288677 1.088991 3.486087 3.466534 4.265419 4.350470 5.562421 5.626775 3.303796 6.121184 3.835652 3.817984 2.707663 4.331459 0.000000 4.342742 2.760145 6.818344 3.339863 2.062711 3.298045 3.925248 2.179543 2.789284 3.963105 1.088311 4.326583 2.864177 3.086939 4.045011 4.339250 5.074268 2.666049 5.176532 4.133373 3.468256 2.477371 4.874661 1.771428 0.000000 2.982637 6.254893 8.213949 2.049864 4.862026 4.696985 6.610555 3.251732 3.344995 2.214517 4.196294 1.088479 4.240431 5.516003 4.325029 6.575603 5.596003 6.047825 6.589128 5.834533 3.894438 4.175672 2.742890 3.951256 5.099307 0.000000 3.871835 5.275384 6.822115 2.088934 4.933544 5.120287 6.576666 2.786583 2.757697 2.134005 4.204001 1.100103 3.240526 4.366295 3.286227 5.268224 4.398362 5.879569 5.261663 6.112577 2.812586 3.814145 2.421589 4.380514 4.926803 1.783000 0.000000 5.638237 4.909960 4.869197 2.276511 3.488738 3.563494 4.294400 2.689545 3.913193 4.229012 3.650110 3.103406 2.135932 3.362943 1.081304 3.857298 2.137715 3.949849 3.369340 4.025181 4.045191 4.825099 4.956958 4.289974 4.421853 3.657299 2.904024 0.000000 8.077951 2.788892 2.864394 5.850960 5.396266 6.493447 5.752085 4.747726 5.201814 6.541050 5.249073 6.520352 3.423987 2.152990 3.857567 1.081540 3.401738 4.888006 2.154700 6.614704 4.663569 5.468036 6.973614 6.302343 4.888185 7.545732 6.206527 4.938800 0.000000 7.974063 5.624059 2.881163 4.685655 5.128968 5.349934 5.059523 4.684200 5.780385 6.364934 5.539297 5.374736 3.421195 3.855937 2.152292 3.401358 1.082375 4.949211 2.153503 5.273712 5.549419 6.628247 6.923517 6.404823 6.016760 5.983233 4.860242 2.467494 4.298474 0.000000 6.689193 3.538212 5.513802 4.585148 2.132975 3.236727 2.153815 3.657660 4.834810 6.029500 2.841456 5.882075 3.281706 3.166183 3.865756 3.696512 4.318004 1.079032 4.229559 3.158925 5.205319 4.842029 6.958533 3.750430 2.583357 6.623800 6.235360 4.420756 4.157906 5.111508 0.000000 7.256628 7.133913 7.589675 4.871290 3.136082 2.101303 2.154809 5.184240 6.678121 7.050663 4.487172 6.203848 5.307025 6.169706 4.979969 6.694510 5.596875 3.142634 6.422985 1.079524 7.362792 7.034346 8.100980 4.702177 5.179441 6.305076 6.727362 4.589674 7.532749 5.723651 4.172620 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3611082 0.1394435 0.1220916 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= 2.60D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.14D-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= 560 560 560 560 560 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92362948662 -4236.92362949 1 4.228526333563e+03 -1.464521930948e+04 3.890791108408e+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 5.0196 247.00 0.0036 0.000 92 95 -0.26248 92 96 0.26422 93 95 0.12694 93 96 -0.13056 94 95 0.41667 94 96 0.38743 -4236.73916267 2 Singlet-A 5.5185 224.67 0.0997 0.000 92 96 0.21559 93 95 -0.33209 94 95 0.40533 94 96 -0.39979 3 Singlet-A 5.5655 222.77 0.0047 0.000 89 97 0.14116 91 97 0.36269 92 95 -0.11683 92 97 0.16858 93 95 -0.20831 93 96 -0.13399 93 97 0.45565 94 97 0.11261 4 Singlet-A 5.5835 222.05 0.0198 0.000 91 97 0.11957 92 95 0.32339 93 95 0.49346 93 96 -0.18827 93 97 0.14812 94 95 0.15364 94 96 -0.18980 5 Singlet-A 5.6189 220.65 0.0005 0.000 92 96 0.23513 93 95 0.15137 93 96 0.60329 93 97 0.15080 6 Singlet-A 5.6632 218.93 0.0029 0.000 90 97 0.30630 91 97 -0.10232 94 97 0.39584 94 98 0.43864 94 99 0.14713 7 Singlet-A 5.6939 217.75 0.0012 0.000 90 97 0.53112 91 97 -0.11583 94 98 -0.39369 94 99 -0.14672 8 Singlet-A 5.7710 214.84 0.0084 0.000 90 97 -0.27224 93 97 -0.14044 94 97 0.55275 94 98 -0.25790 94 99 -0.13913 9 Singlet-A 5.8831 210.75 0.0019 0.000 89 95 -0.13593 91 95 0.66693 91 96 -0.13228 10 Singlet-A 5.9292 209.11 0.0047 0.000 89 96 -0.14171 91 95 0.12723 91 96 0.65929 PT49794.100S Sat Jul 3 19:51:59 2021 GINC-COPERNICIO PAULAPLA 03-Jul-2021 0 Electronic spectrum bromuconazole_cis CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9236295 RMSD=5.081e-09 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -4.2040641429 0.2828775748 -0.1985068166 0 0.9411202429 1.7205755311 2.2146454395 0 5.3370255081 1.3543391199 -0.8772186714 0 -1.0920592213 -0.4480765952 -1.32176373 0 0.1065417805 -2.1422326765 0.7741214443 0 -0.2022813065 -3.1353362672 -0.1025937836 0 1.8341972877 -3.4907558852 0.8079707187 0 -0.586222691 0.1045574537 -0.0948467234 0 -1.4942350418 1.3426553659 0.1997408756 0 -2.5865448994 1.2809597584 -0.8633268528 0 -0.7623120645 -0.9930511757 0.9814702228 0 -1.9015880713 0.5253042868 -1.9834908264 0 0.8951661679 0.4716215026 -0.2658308415 0 1.6506697847 1.1614516463 0.691859839 0 1.5736859823 0.0525141555 -1.4153070213 0 3.0034589492 1.440084344 0.5177889234 0 2.923756819 0.313077162 -1.6216499094 0 1.32483337 -2.3717011287 1.3004937858 0 3.6248514864 1.0094334221 -0.646597044 0 0.8610276469 -3.917177658 -0.0442969099 0 -0.9339027948 2.2669237016 0.0461857142 0 -1.8771667079 1.3555926188 1.2173869807 0 -2.975268315 2.2524246054 -1.1543210782 0 -1.794813388 -1.3386012622 0.9605302976 0 -0.5446236335 -0.5926464324 1.9697555509 0 -2.5638037268 0.0065505047 -2.6742520463 0 -1.276438652 1.2335920591 -2.5471777014 0 1.0222524418 -0.4992220539 -2.1641238969 0 3.5550252245 1.9778158234 1.2769648725 0 3.4174195289 -0.0269852464 -2.5228658095 0 1.7839886028 -1.7101880735 2.0187464416 0 0.9345689921 -4.8229529668 -0.6269935027 Gaussian 16 3-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_cis/octanol/CON #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_cis CONF14 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 2289.0305674600 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 -0.0451591682 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.862013 0.000000 9.625023 5.386811 0.000000 3.388300 4.619855 6.691745 0.000000 5.040683 4.206295 6.504683 2.949499 0.000000 5.263806 5.500622 7.172249 3.082117 1.360241 0.000000 7.191238 5.471224 6.211652 4.728281 2.191907 2.258915 0.000000 3.623716 3.205939 6.104009 1.437568 2.506610 3.262573 4.427165 0.000000 2.936819 3.183335 6.915642 2.383997 3.877737 4.670435 5.900023 1.563379 0.000000 2.013584 4.702297 7.923922 2.330927 4.653192 5.076130 6.716060 2.444539 1.525470 0.000000 3.855645 3.433100 6.794622 2.389690 1.455513 2.465404 3.607006 1.547324 2.569501 3.449960 0.000000 2.923411 5.209032 7.369441 1.428527 4.330446 4.452607 6.154437 2.339699 2.366538 1.514909 3.520561 0.000000 5.103166 2.777546 4.569803 2.431029 2.921586 3.773749 4.211326 1.535736 2.585478 3.624133 2.539342 3.282540 0.000000 5.986865 1.770581 4.011039 3.764017 3.647661 4.746259 4.657274 2.596078 3.188329 4.515183 3.247805 4.492296 1.401365 0.000000 5.908982 4.044641 4.018334 2.713953 3.429726 3.878101 4.191133 2.532100 3.699322 4.372789 3.506371 3.553012 1.399048 2.382398 0.000000 7.334889 2.685375 2.720098 4.870562 4.614199 5.621043 5.075881 3.878759 4.509978 5.760290 4.507347 5.581461 2.448853 1.392112 2.776051 0.000000 7.268568 4.541923 2.731716 4.098300 4.439028 4.896039 4.643204 3.833349 4.888369 5.645819 4.697798 4.843544 2.445110 2.773593 1.390382 2.419441 0.000000 6.313676 4.210658 5.892664 4.051905 1.346833 2.209949 1.324505 3.425050 4.791164 5.772602 2.521632 5.439392 3.274518 3.599968 3.648879 4.237938 4.278261 0.000000 7.875315 3.986834 1.761728 4.982914 4.932539 5.667627 5.057066 4.342393 5.199266 6.221105 5.089966 5.706417 2.808097 2.389973 2.390374 1.388302 1.388227 4.529163 0.000000 6.581747 6.074002 6.965429 4.181044 2.095110 1.321098 1.362077 4.274511 5.768246 6.291041 3.498278 5.579262 4.394519 5.192103 4.259813 5.797086 4.963663 2.100494 5.680932 0.000000 3.832789 2.918292 6.403907 3.044261 4.588363 5.453606 6.433783 2.194675 1.091707 2.128512 3.395826 2.844159 2.581852 2.884264 3.650695 4.050789 4.634731 5.309616 4.779484 6.439959 0.000000 2.927443 3.011723 7.512120 3.211994 4.045536 4.971522 6.117919 2.225665 1.087386 2.199581 2.610495 3.306901 3.266063 3.572044 4.531829 4.931235 5.674137 4.914512 5.819490 6.073851 1.758404 0.000000 2.510505 5.193351 8.365260 3.296547 5.703460 6.150086 7.743750 3.382803 2.203321 1.086061 4.471229 2.196191 4.352119 5.098814 5.059714 6.261072 6.227195 6.774919 6.735309 7.349375 2.368248 2.763175 0.000000 3.126827 4.291468 7.841707 2.548679 2.072613 2.625766 4.221938 2.158059 2.803263 3.288677 1.088991 3.486087 3.466534 4.265419 4.350470 5.562421 5.626775 3.303796 6.121184 3.835652 3.817984 2.707663 4.331459 0.000000 4.342742 2.760145 6.818344 3.339863 2.062711 3.298045 3.925248 2.179543 2.789284 3.963105 1.088311 4.326583 2.864177 3.086939 4.045011 4.339250 5.074268 2.666049 5.176532 4.133373 3.468256 2.477371 4.874661 1.771428 0.000000 2.982637 6.254893 8.213949 2.049864 4.862026 4.696985 6.610555 3.251732 3.344995 2.214517 4.196294 1.088479 4.240431 5.516003 4.325029 6.575603 5.596003 6.047825 6.589128 5.834533 3.894438 4.175672 2.742890 3.951256 5.099307 0.000000 3.871835 5.275384 6.822115 2.088934 4.933544 5.120287 6.576666 2.786583 2.757697 2.134005 4.204001 1.100103 3.240526 4.366295 3.286227 5.268224 4.398362 5.879569 5.261663 6.112577 2.812586 3.814145 2.421589 4.380514 4.926803 1.783000 0.000000 5.638237 4.909960 4.869197 2.276511 3.488738 3.563494 4.294400 2.689545 3.913193 4.229012 3.650110 3.103406 2.135932 3.362943 1.081304 3.857298 2.137715 3.949849 3.369340 4.025181 4.045191 4.825099 4.956958 4.289974 4.421853 3.657299 2.904024 0.000000 8.077951 2.788892 2.864394 5.850960 5.396266 6.493447 5.752085 4.747726 5.201814 6.541050 5.249073 6.520352 3.423987 2.152990 3.857567 1.081540 3.401738 4.888006 2.154700 6.614704 4.663569 5.468036 6.973614 6.302343 4.888185 7.545732 6.206527 4.938800 0.000000 7.974063 5.624059 2.881163 4.685655 5.128968 5.349934 5.059523 4.684200 5.780385 6.364934 5.539297 5.374736 3.421195 3.855937 2.152292 3.401358 1.082375 4.949211 2.153503 5.273712 5.549419 6.628247 6.923517 6.404823 6.016760 5.983233 4.860242 2.467494 4.298474 0.000000 6.689193 3.538212 5.513802 4.585148 2.132975 3.236727 2.153815 3.657660 4.834810 6.029500 2.841456 5.882075 3.281706 3.166183 3.865756 3.696512 4.318004 1.079032 4.229559 3.158925 5.205319 4.842029 6.958533 3.750430 2.583357 6.623800 6.235360 4.420756 4.157906 5.111508 0.000000 7.256628 7.133913 7.589675 4.871290 3.136082 2.101303 2.154809 5.184240 6.678121 7.050663 4.487172 6.203848 5.307025 6.169706 4.979969 6.694510 5.596875 3.142634 6.422985 1.079524 7.362792 7.034346 8.100980 4.702177 5.179441 6.305076 6.727362 4.589674 7.532749 5.723651 4.172620 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3611082 0.1394435 0.1220916 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= 1.45D-06 NBF= 930 NBsUse= 926 1.00D-06 EigRej= 9.83D-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= 1028 1028 1028 1028 1028 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92696420641 -4236.98616464233 -0.059200435913 -4236.98603050064 0.000134141690 -4236.98658573368 -0.000555233044 -4236.98662648629 -0.000040752613 -4236.98663002011 -0.000003533820 -4236.98663054308 -0.000000522963 -4236.98663057397 -0.000000030890 -4236.98663057971 -0.000000005746 -4236.98663058026 -0.000000000549 -4236.98663057987 0.000000000397 -4236.98663058032 -0.000000000458 -4236.98663058 12 4.228278792738e+03 -1.464540960844e+04 3.891165947096e+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. PT47339.400S Sat Jul 3 20:41:28 2021 GINC-COPERNICIO PAULAPLA 03-Jul-2021 0 Single Point bromuconazole_cis CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9866306 RMSD=5.448e-09 Dipole=-0.4355031,2.2584365,-0.252249 Quadrupole=-10.6696824,-2.5357434,13.2054258,-0.8518123,0.0648884,0.1204701 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -4.2040641429 0.2828775748 -0.1985068166 0 0.9411202429 1.7205755311 2.2146454395 0 5.3370255081 1.3543391199 -0.8772186714 0 -1.0920592213 -0.4480765952 -1.32176373 0 0.1065417805 -2.1422326765 0.7741214443 0 -0.2022813065 -3.1353362672 -0.1025937836 0 1.8341972877 -3.4907558852 0.8079707187 0 -0.586222691 0.1045574537 -0.0948467234 0 -1.4942350418 1.3426553659 0.1997408756 0 -2.5865448994 1.2809597584 -0.8633268528 0 -0.7623120645 -0.9930511757 0.9814702228 0 -1.9015880713 0.5253042868 -1.9834908264 0 0.8951661679 0.4716215026 -0.2658308415 0 1.6506697847 1.1614516463 0.691859839 0 1.5736859823 0.0525141555 -1.4153070213 0 3.0034589492 1.440084344 0.5177889234 0 2.923756819 0.313077162 -1.6216499094 0 1.32483337 -2.3717011287 1.3004937858 0 3.6248514864 1.0094334221 -0.646597044 0 0.8610276469 -3.917177658 -0.0442969099 0 -0.9339027948 2.2669237016 0.0461857142 0 -1.8771667079 1.3555926188 1.2173869807 0 -2.975268315 2.2524246054 -1.1543210782 0 -1.794813388 -1.3386012622 0.9605302976 0 -0.5446236335 -0.5926464324 1.9697555509 0 -2.5638037268 0.0065505047 -2.6742520463 0 -1.276438652 1.2335920591 -2.5471777014 0 1.0222524418 -0.4992220539 -2.1641238969 0 3.5550252245 1.9778158234 1.2769648725 0 3.4174195289 -0.0269852464 -2.5228658095 0 1.7839886028 -1.7101880735 2.0187464416 0 0.9345689921 -4.8229529668 -0.6269935027