Gaussian 16 GINC-DUBNIO PAULAPLA Optimization bromuconazole_trans CONF7 octanol EM64L-G16RevC.01 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 94 94 554 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C13H12BrCl2N3O)] C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 364.9685999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3378,-4.0862,1.4389;1.1632,1.3654,2.2435;3.9478,2.9102,-2.0291;-1.3691,-.8661,-.8093;-2.3174,1.7097,-.3173;-3.4101,1.3907,-1.0146;-2.4941,3.2727,-1.8128;-.7654,-.1331,.2426;-.4269,-1.1772,1.3404;-1.151,-2.42,.8435;-1.8243,.8637,.7405;-1.0922,-2.2431,-.6595;.4565,.6067,-.2905;1.3474,1.3137,.5175;.691,.6514,-1.6628;2.4205,2.0214,-.0021;1.7553,1.3464,-2.2115;-1.7797,2.8324,-.8066;2.6153,2.0298,-1.3715;-3.4778,2.3537,-1.8966;-.7633,-.8738,2.3306;.6477,-1.3524,1.39;-2.1868,-2.4441,1.1861;-1.4241,1.4924,1.5338;-2.6747,.3215,1.1527;-.1039,-2.5051,-1.0584;-1.8495,-2.8106,-1.2005;.0214,.1315,-2.3324;3.0907,2.5568,.6562;1.9005,1.3545,-3.2828;-.8927,3.2928,-.3975;-4.2725,2.4024,-2.625; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2502302/Gau-45377.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2502302/" chk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bromuconazole_trans CONF7 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 1.9472 1.7366 1.7272 1.4171 1.4125 1.3349 1.4414 1.3375 1.3076 1.3102 1.3488 1.5524 1.5372 1.5247 1.5218 1.089 1.0899 1.5146 1.0913 1.0885 1.0896 1.0975 1.09 1.395 1.393 1.3865 1.3846 1.0803 1.3833 1.0812 1.3828 1.0811 1.0799 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 109.9977 121.5405 109.7889 128.5777 102.6366 102.5002 105.6612 106.3985 109.445 110.938 113.5073 110.526 102.3941 112.8488 110.8128 112.1761 110.655 107.9366 113.5956 112.778 106.3503 102.1313 111.5448 110.5423 112.2451 108.7679 107.6257 110.9328 109.7233 107.3722 102.2094 111.7586 108.5827 111.5782 113.8737 108.7232 123.725 119.664 116.5408 121.5333 116.0585 122.4066 122.4064 119.3975 118.1956 118.8827 120.2915 120.8257 119.0386 119.9779 120.9823 110.1102 123.3329 126.5496 119.2496 120.0276 120.7226 114.9635 121.7836 123.2501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -16.9081 -134.9021 105.6584 37.1553 -82.2847 157.7932 -177.0085 -0.2307 93.0353 -143.8264 -27.7967 -83.0855 40.0528 156.0825 0.2587 179.3314 176.7455 -4.1817 0.1358 -179.2803 -0.1609 -179.1966 0.0126 179.4191 -10.2509 -131.0457 107.7771 104.6596 -16.1352 -137.3124 -130.1829 109.0223 -12.1548 -56.2118 -178.1243 63.4032 -170.6613 67.4262 -51.0463 62.521 -59.3916 -177.8641 -173.4932 9.6606 -55.7348 127.4189 69.6432 -107.2031 152.9111 31.1738 -86.9086 -85.8305 152.4322 34.3498 34.7711 -86.9661 154.9514 -164.067 -44.5004 79.0402 -41.7696 77.797 -158.6624 77.025 -163.4084 -39.8678 2.151 -177.3649 179.0878 -0.4281 177.6476 -2.0895 0.5794 -179.1577 -179.4269 0.5187 0.1137 -179.9406 -0.4122 179.9805 179.3278 -0.2794 179.9143 0.0761 -0.031 -179.8692 -179.769 0.0679 -0.1659 179.6711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2270.2460532690 32 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 2.24D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 7.81D-07 NBFU= 551 Berny optimization. local minimum Step number 21 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00455 0.00648 0.00981 0.01261 0.01614 0.01764 0.02204 0.02253 0.02261 0.02287 0.02306 0.02309 0.02316 0.02636 0.02662 0.03073 0.03386 0.03935 0.04712 0.05051 0.05218 0.05418 0.05471 0.05761 0.06185 0.06818 0.06874 0.07274 0.07367 0.07769 0.08669 0.09653 0.10385 0.11029 0.11281 0.12849 0.13430 0.14716 0.15778 0.15973 0.16000 0.16007 0.16038 0.16292 0.20402 0.21660 0.21945 0.22420 0.23345 0.24471 0.24895 0.25018 0.25930 0.26537 0.27003 0.27636 0.28457 0.29447 0.30066 0.31790 0.32332 0.33979 0.33990 0.34661 0.34802 0.34881 0.34898 0.34942 0.35711 0.35861 0.35892 0.36117 0.36136 0.36293 0.38112 0.39382 0.40998 0.42843 0.43793 0.45876 0.47971 0.48489 0.49511 0.49937 0.52916 0.56221 0.57736 0.61181 0.63173 -1.97959489e-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 3.74857 3.34492 3.32902 2.72809 2.70416 2.57051 2.74915 2.54474 2.49675 2.50332 2.57390 2.95378 2.91835 2.89968 2.88906 2.05811 2.05802 2.87186 2.05553 2.05620 2.05845 2.07283 2.05873 2.64829 2.64383 2.63064 2.62742 2.04333 2.62367 2.04371 2.62320 2.04538 2.03879 2.03978 1.90495 2.13316 1.91088 2.23732 1.79324 1.79556 1.83640 1.85132 1.91083 1.93346 1.97975 1.94434 1.79469 1.96190 1.92673 1.96116 1.92823 1.89048 1.98160 1.96805 1.82951 1.79313 1.95970 1.93598 1.97557 1.87788 1.88672 1.92497 1.89735 1.89978 1.77697 1.93856 1.88471 1.94700 1.99475 1.91687 2.16639 2.08120 2.03479 2.12573 2.02001 2.13741 2.13744 2.06651 2.07922 2.06909 2.10269 2.11140 2.07160 2.10288 2.10870 1.92393 2.14235 2.21690 2.07656 2.09066 2.11597 2.00115 2.12668 2.15532 -0.35164 -2.40155 1.78174 0.68592 -1.38875 2.79162 -3.08675 -0.00512 1.50897 -2.64283 -0.59376 -1.56069 0.57070 2.61977 0.00557 -3.13390 3.08262 -0.05685 0.00316 -3.13006 -0.00336 3.13599 0.00003 3.13309 -0.12622 -2.23924 1.93102 1.86715 -0.24587 -2.35880 -2.21439 1.95578 -0.15715 -1.13801 3.04031 0.95867 -3.12196 1.05636 -1.02529 0.93998 -1.16488 3.03665 -3.03851 0.14779 -0.99334 2.19296 1.20253 -1.89436 2.65046 0.51975 -1.56120 -1.51920 2.63328 0.55232 0.59428 -1.53643 2.66580 -2.87618 -0.80752 1.38006 -0.73632 1.33233 -2.76327 1.36110 -2.85343 -0.66585 0.02010 -3.11133 3.11808 -0.01335 3.11316 -0.02327 0.01294 -3.12349 -3.12578 0.01342 0.00622 -3.13776 -0.00543 -3.14136 3.13096 -0.00497 3.14111 0.00201 0.00192 -3.13718 -3.14148 -0.00240 -0.00557 3.13351 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 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 -0.00000 -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 -0.00000 -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 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-0.00032 -0.00034 -0.00032 0.00009 0.00010 0.00018 0.00010 0.00011 0.00019 0.00012 0.00013 0.00021 0.00007 0.00011 0.00009 0.00013 0.00003 0.00007 0.00020 0.00019 0.00020 0.00023 0.00022 0.00024 0.00021 0.00020 0.00022 -0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00004 0.00006 0.00002 0.00002 -0.00002 -0.00004 -0.00006 -0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00005 0.00002 0.00002 0.00004 0.00005 -0.00003 -0.00001 -0.00005 -0.00003 0.00000 -0.00001 0.00000 -0.00001 3.74854 3.34491 3.32901 2.72807 2.70416 2.57050 2.74911 2.54473 2.49672 2.50331 2.57389 2.95376 2.91837 2.89968 2.88904 2.05810 2.05803 2.87184 2.05553 2.05620 2.05847 2.07284 2.05874 2.64829 2.64384 2.63065 2.62741 2.04333 2.62367 2.04371 2.62320 2.04538 2.03879 2.03978 1.90502 2.13317 1.91090 2.23730 1.79321 1.79555 1.83639 1.85137 1.91085 1.93342 1.97978 1.94431 1.79469 1.96192 1.92672 1.96118 1.92824 1.89045 1.98159 1.96806 1.82952 1.79312 1.95969 1.93597 1.97559 1.87785 1.88677 1.92498 1.89737 1.89971 1.77697 1.93857 1.88473 1.94703 1.99474 1.91683 2.16642 2.08119 2.03477 2.12574 2.01999 2.13742 2.13744 2.06654 2.07919 2.06910 2.10268 2.11140 2.07161 2.10286 2.10870 1.92392 2.14237 2.21690 2.07657 2.09066 2.11595 2.00118 2.12666 2.15531 -0.35134 -2.40122 1.78207 0.68574 -1.38896 2.79144 -3.08666 -0.00502 1.50881 -2.64298 -0.59399 -1.56086 0.57054 2.61953 0.00545 -3.13398 3.08251 -0.05692 0.00310 -3.13011 -0.00328 3.13603 0.00002 3.13308 -0.12651 -2.23955 1.93073 1.86689 -0.24616 -2.35906 -2.21470 1.95543 -0.15747 -1.13792 3.04041 0.95884 -3.12186 1.05647 -1.02510 0.94010 -1.16475 3.03686 -3.03843 0.14790 -0.99325 2.19308 1.20256 -1.89430 2.65065 0.51994 -1.56100 -1.51897 2.63350 0.55256 0.59449 -1.53623 2.66602 -2.87619 -0.80751 1.38004 -0.73633 1.33235 -2.76329 1.36108 -2.85343 -0.66588 0.02016 -3.11132 3.11810 -0.01337 3.11312 -0.02333 0.01294 -3.12351 -3.12579 0.01343 0.00625 -3.13771 -0.00541 -3.14134 3.13100 -0.00492 3.14108 0.00200 0.00187 -3.13721 -3.14147 -0.00241 -0.00556 3.13350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001319 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.878689e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 1.9837 1.7701 1.7616 1.4436 1.431 1.3603 1.4548 1.3466 1.3212 1.3247 1.362 1.5631 1.5443 1.5344 1.5288 1.0891 1.0891 1.5197 1.0877 1.0881 1.0893 1.0969 1.0894 1.4014 1.3991 1.3921 1.3904 1.0813 1.3884 1.0815 1.3881 1.0824 1.0789 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 109.1456 122.2211 109.4853 128.189 102.745 102.8779 105.218 106.0731 109.4824 110.7791 113.4313 111.4026 102.8284 112.4085 110.3936 112.3665 110.4794 108.3164 113.5371 112.7608 104.8231 102.7385 112.2826 110.9234 113.1917 107.5948 108.1012 110.2929 108.7104 108.8495 101.8131 111.0715 107.9857 111.5547 114.2909 109.8286 124.1249 119.2442 116.5847 121.7954 115.7378 122.4645 122.4663 118.4025 119.1305 118.5502 120.4753 120.9744 118.6939 120.4859 120.8195 110.2331 122.7478 127.019 118.9779 119.7859 121.236 114.6577 121.8496 123.4908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -20.1473 -137.5986 102.0859 39.3003 -79.5694 159.9482 -176.858 -0.2932 86.4576 -151.4227 -34.0198 -89.4209 32.6987 150.1017 0.319 -179.5593 176.621 -3.2572 0.181 -179.3392 -0.1928 179.679 0.0017 179.513 -7.2318 -128.2991 110.6391 106.9799 -14.0874 -135.1493 -126.8749 112.0577 -9.0041 -65.203 174.1971 54.9275 -178.8754 60.5248 -58.7448 53.8569 -66.743 173.9875 -174.0935 8.4675 -56.914 125.6471 68.9 -108.539 151.8601 29.7795 -89.4504 -87.0438 150.8756 31.6457 34.0498 -88.0309 152.7393 -164.793 -46.2677 79.0715 -42.1882 76.3371 -158.3237 77.9852 -163.4895 -38.1503 1.1516 -178.2661 178.6529 -0.7649 178.3709 -1.3333 0.7415 -178.9627 -179.094 0.7691 0.3567 -179.7803 -0.3112 -179.9868 179.3908 -0.2847 179.9721 0.115 0.1097 -179.7473 -179.9933 -0.1374 -0.3189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0441295709 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 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6.408236 3.061767 4.591028 5.485346 6.448211 2.194451 1.089056 2.165272 3.379194 2.859026 2.588780 2.895462 3.652072 4.059709 4.636603 5.303474 4.784701 6.473607 1.765697 0.000000 2.494416 5.292183 8.799329 2.691957 4.627576 4.898059 6.748685 2.922806 2.186684 1.087737 3.452650 2.161807 4.334543 5.258562 5.103028 6.571884 6.444362 5.864520 7.062416 6.186770 2.418844 3.045097 0.000000 5.670331 2.720673 6.793926 3.342405 2.063335 3.285012 3.932433 2.175881 2.800211 3.954304 1.088095 4.350506 2.844235 3.054857 4.032831 4.308361 5.057908 2.682013 5.152324 4.127613 2.491743 3.457426 4.030667 0.000000 5.114709 4.247623 7.860413 2.569802 2.070666 2.600769 4.223035 2.156556 2.762171 3.215035 1.089286 3.519287 3.472423 4.254065 4.380751 5.560185 5.657196 3.314660 6.137205 3.821022 2.618982 3.773532 2.924698 1.770977 0.000000 3.007260 5.262934 6.738807 2.092735 4.898763 5.151403 6.493958 2.772489 2.766323 2.176601 4.194682 1.096893 3.191546 4.324622 3.204054 5.210293 4.308857 5.779399 5.183958 6.099912 3.824642 2.826810 3.066282 4.920276 4.394782 0.000000 3.335458 6.266425 8.159166 2.048735 4.829565 4.691418 6.514952 3.257300 3.357788 2.204220 4.214254 1.089435 4.218971 5.502195 4.273660 6.547637 5.536794 5.961955 6.542106 5.780193 4.182549 3.907688 2.446192 5.133043 4.002362 1.789062 0.000000 5.623471 4.910125 4.867888 2.269619 3.527726 3.736133 4.294536 2.691214 3.903807 4.182939 3.672464 3.040306 2.136743 3.363515 1.081286 3.857092 2.136821 3.891316 3.368675 4.154058 4.819604 4.043738 4.858102 4.419969 4.335764 2.814977 3.592486 0.000000 7.506820 2.789062 2.864981 5.852962 5.455309 6.623908 5.867749 4.745970 5.213741 6.555924 5.248896 6.498376 3.423779 2.152804 3.857317 1.081486 3.401612 4.933435 2.154708 6.771061 5.508353 4.673515 7.346990 4.854300 6.291553 6.154842 7.523206 4.938549 0.000000 7.481703 5.623782 2.880837 4.679254 5.194052 5.560538 5.125847 4.683655 5.773578 6.333749 5.560869 5.308743 3.421121 3.856111 2.152111 3.401436 1.082367 4.922552 2.153596 5.481155 6.635695 5.548787 7.146623 6.004204 6.445006 4.761565 5.910616 2.465885 4.298552 0.000000 7.716872 3.561215 5.405558 4.474286 2.132880 3.237012 2.154017 3.590646 4.817683 5.956908 2.840082 5.781170 3.176376 3.100929 3.719835 3.619685 4.168452 1.078884 4.110357 3.159295 4.875811 5.175377 6.227061 2.615300 3.773439 6.089064 6.519917 4.270779 4.116536 4.952787 0.000000 8.901793 7.206904 7.875237 4.865058 3.135884 2.101396 2.154721 5.219043 6.682921 6.959861 4.486852 6.187854 5.430975 6.307445 5.171510 6.889711 5.848721 3.143011 6.669262 1.079406 6.997834 7.408987 6.889528 5.169693 4.681894 6.740894 6.257676 4.769788 7.724757 6.008378 4.172847 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:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3875,-.9539,-.2556;.6415,-1.0157,2.6196;4.2196,-2.9887,-.8914;-.9891,1.2032,-1.0968;1.0317,2.6037,.4672;.9057,3.5761,-.4756;3.0854,3.1837,-.0312;-.5416,.6782,.1713;-1.7959,-.0169,.7933;-2.914,.3717,-.1743;-.1181,1.9005,1.0147;-2.1784,.5149,-1.4964;.6356,-.279,-.0578;1.2287,-1.0512,.9501;1.2055,-.3687,-1.3324;2.319,-1.8828,.7104;2.2944,-1.1884,-1.6071;2.3372,2.3833,.7134;2.8394,-1.9406,-.5755;2.1615,3.8913,-.7389;-1.9938,.317,1.8109;-1.6629,-1.0977,.8075;-3.3954,1.3061,.1056;.1367,1.5911,2.0263;-.9522,2.5996,1.0602;-1.9404,-.4627,-1.9331;-2.6936,1.1324,-2.2313;.7816,.2278,-2.1284;2.7495,-2.4676,1.5118;2.7101,-1.233,-2.6054;2.681,1.6474,1.4235;2.4185,4.657,-1.455; 0.2814284 0.1467615 0.1174179 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= 561 558 558 558 561 MxSgAt= 32 MxSgA2= 32. 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= 2.45D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.06D-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= 559 559 559 559 559 MxSgAt= 32 MxSgA2= 32. 1 -8.16443616e-01 -7.39541208e-01 6.40621444e-01 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 0.002970516 -0.008879689 0.003682649 -0.000106322 0.001533832 0.015044641 0.011912815 0.007837060 -0.005971848 -0.008340497 0.001206982 -0.011530168 0.007828589 -0.000383127 0.009927749 -0.013435496 -0.012343739 -0.001229563 -0.000618693 0.011139456 -0.010036530 0.005033869 0.005258326 0.007195883 0.001818823 -0.000598647 0.005495859 -0.005144660 0.004027806 -0.000240012 -0.001522768 -0.001189082 0.009282173 0.000318160 -0.010805059 -0.003404388 0.000220700 -0.000743989 -0.000960768 0.000992548 0.000345728 -0.005799718 -0.001863740 -0.002298804 -0.003834142 0.003259545 0.002422996 0.002771684 -0.000418449 -0.000913746 -0.005108890 0.013512178 0.007198732 0.008191844 -0.006001704 -0.003830417 0.003073087 -0.011961457 0.003218359 -0.013344066 -0.000111519 0.000459384 -0.000227528 -0.000286440 -0.000160496 -0.000766255 0.001682372 -0.001111351 -0.000358667 0.000895449 0.000433587 -0.000844002 0.000151669 -0.001415200 -0.001290152 0.000944348 0.001140507 0.000473635 -0.000666421 0.000617607 -0.000208975 -0.001559513 -0.000959271 0.000955056 0.000317783 0.000193331 0.000205605 0.000643134 0.000444668 -0.000969595 -0.000145403 -0.001683244 0.000212334 -0.000319415 -0.000162500 -0.000386931 0.015044641 0.005322305 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4236.92303978588 -4236.92304089870 -0.000001112815 -4236.92304089821 0.000000000481 -4236.92304091440 -0.000000016183 -4236.92304091555 -0.000000001149 -4236.92304091561 -0.000000000061 -4236.92304091577 -0.000000000163 -4236.92304091592 -0.000000000151 -4236.92304092 8 4.228528009654e+03 -1.457313085532e+04 3.854416822517e+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) PT216615.600S Sun Jul 4 20:39:42 2021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.090653 0.274005 0.402033 -0.039312 0.148633 -0.116583 -0.219441 0.324897 -0.587768 0.099036 -0.917766 -0.344800 0.589723 -0.427178 -0.596459 -0.183908 -0.951341 -0.210161 0.439641 -0.016085 0.221762 0.216190 0.238471 0.223242 0.222429 0.190265 0.200901 0.173165 0.192487 0.178135 0.200874 0.165567 -0.00000 -482.82468 -101.56802 -101.56451 -62.47761 -56.29784 -56.29410 -56.29406 -19.14539 -14.40731 -14.34545 -14.31430 -10.26502 -10.25768 -10.25220 -10.24264 -10.23826 -10.22996 -10.22690 -10.22336 -10.21081 -10.20337 -10.19546 -10.19404 -10.19066 -9.48297 -9.47906 -8.68715 -7.24744 -7.24361 -7.23786 -7.23742 -7.23395 -7.23356 -6.51811 -6.50582 -6.50568 -2.62905 -2.62560 -2.62549 -2.61574 -2.61573 -1.08992 -1.06515 -0.92109 -0.91392 -0.88528 -0.85618 -0.84013 -0.83472 -0.80141 -0.76271 -0.74880 -0.74264 -0.70731 -0.64270 -0.63296 -0.62697 -0.61015 -0.60500 -0.58496 -0.55167 -0.53091 -0.51437 -0.50721 -0.48957 -0.48480 -0.47673 -0.46502 -0.45646 -0.44677 -0.43746 -0.43627 -0.42675 -0.41746 -0.41248 -0.40439 -0.38796 -0.38414 -0.37197 -0.36699 -0.35863 -0.35093 -0.34076 -0.33268 -0.33146 -0.32584 -0.30504 -0.29509 -0.29181 -0.28760 -0.28181 -0.27436 -0.27114 -0.25885 -0.03989 -0.03804 -0.02708 -0.01312 -0.01099 0.00071 0.00839 0.01314 0.01893 0.02244 0.02891 0.03263 0.03641 0.03804 0.04118 0.04676 0.05249 0.05777 0.06086 0.06193 0.06417 0.06564 0.06804 0.07343 0.07679 0.07994 0.08470 0.09156 0.09571 0.09739 0.10220 0.10540 0.10700 0.11079 0.11454 0.11679 0.12287 0.12560 0.12836 0.13244 0.13411 0.13974 0.14186 0.14516 0.14796 0.15289 0.15631 0.16281 0.16547 0.16815 0.17297 0.17453 0.17791 0.18095 0.18184 0.18756 0.19072 0.19519 0.19750 0.20090 0.20519 0.20790 0.21123 0.21207 0.21333 0.21632 0.22023 0.22131 0.22693 0.22913 0.23197 0.23841 0.23991 0.24422 0.25052 0.25117 0.25477 0.25621 0.25696 0.26260 0.26472 0.26660 0.27143 0.27745 0.27779 0.28152 0.28293 0.29070 0.29834 0.29943 0.30267 0.30746 0.31381 0.31637 0.32113 0.32530 0.33028 0.33425 0.33773 0.34522 0.34948 0.35732 0.36572 0.37089 0.38150 0.38724 0.39183 0.39929 0.40978 0.41176 0.41857 0.42626 0.43255 0.43643 0.44614 0.45436 0.45605 0.46026 0.46971 0.47057 0.47572 0.48707 0.49138 0.49746 0.51004 0.51283 0.52526 0.53001 0.53845 0.54487 0.55525 0.56263 0.56982 0.57894 0.58283 0.58815 0.59553 0.60300 0.60502 0.61646 0.62246 0.63318 0.63583 0.63729 0.64029 0.64481 0.65694 0.66004 0.66865 0.67051 0.67765 0.68828 0.69501 0.69648 0.70099 0.70700 0.70970 0.71274 0.71779 0.72585 0.73068 0.74115 0.74466 0.75155 0.75338 0.75846 0.77152 0.77563 0.79041 0.79538 0.79736 0.81162 0.82426 0.84158 0.85341 0.85656 0.85819 0.86158 0.86498 0.87222 0.87374 0.88260 0.89142 0.89458 0.89752 0.90780 0.90823 0.92154 0.93004 0.93360 0.93861 0.94715 0.95195 0.95455 0.96259 0.97311 0.97532 0.98722 0.98790 1.00683 1.01316 1.01718 1.03022 1.04959 1.05668 1.05734 1.06860 1.10641 1.10778 1.12123 1.12684 1.14337 1.15628 1.17015 1.18347 1.19586 1.20463 1.22385 1.22695 1.23966 1.25787 1.26209 1.27373 1.28471 1.30200 1.31616 1.32512 1.32872 1.34399 1.35282 1.35671 1.37630 1.38327 1.40569 1.42974 1.45833 1.47393 1.49423 1.50937 1.51946 1.52912 1.54437 1.54778 1.56243 1.56637 1.56966 1.58070 1.58861 1.59094 1.60205 1.61764 1.62248 1.63792 1.65243 1.66772 1.68158 1.68538 1.69186 1.69715 1.71869 1.72119 1.74014 1.74416 1.74533 1.75827 1.76534 1.77953 1.78572 1.79479 1.79877 1.81336 1.82234 1.83422 1.85152 1.86238 1.87475 1.88543 1.89079 1.91142 1.92518 1.93985 1.94157 1.96199 1.96997 1.97273 1.98547 1.99495 1.99832 2.01945 2.03572 2.04752 2.06328 2.06645 2.07411 2.09892 2.12508 2.13570 2.14110 2.15996 2.17858 2.19741 2.21736 2.22485 2.24522 2.24928 2.26115 2.27233 2.27880 2.29908 2.31572 2.31811 2.32579 2.33424 2.34806 2.36754 2.39359 2.40143 2.40753 2.42918 2.44689 2.45702 2.47072 2.47475 2.50425 2.52509 2.52814 2.54087 2.55011 2.57169 2.57763 2.59554 2.60299 2.61486 2.62185 2.63587 2.66956 2.68818 2.69942 2.71041 2.71763 2.73378 2.74783 2.75750 2.76358 2.78610 2.79192 2.80014 2.80818 2.81438 2.82115 2.83811 2.84243 2.85090 2.86352 2.86689 2.86988 2.89189 2.90460 2.92040 2.93364 2.94222 2.94831 2.97950 2.99905 3.02031 3.04962 3.07930 3.09096 3.11253 3.12159 3.12504 3.15165 3.16261 3.18644 3.21821 3.23857 3.26103 3.26581 3.31048 3.36830 3.38954 3.44045 3.52401 3.53582 3.56172 3.57846 3.65980 3.67714 3.71159 3.76745 3.79958 3.80621 3.82654 3.84932 3.85937 3.87005 3.95103 4.00621 4.05790 4.08060 4.09455 4.11500 4.15103 4.16742 4.17737 4.18677 4.19799 4.31355 4.33984 4.35634 4.39608 4.47100 4.57677 4.64402 4.80975 4.82759 5.08950 5.20519 5.44289 5.47853 5.66024 6.76299 7.59245 7.60495 7.72752 9.77717 9.84494 23.51514 23.77230 23.78603 23.88035 23.88324 23.90168 23.92737 23.94477 23.95304 23.96239 24.03362 24.06761 24.15457 25.84215 25.97123 26.11074 26.32611 26.61891 26.79977 35.48300 35.54192 35.68075 48.02508 49.98770 215.76999 215.85188 289.78981 289.80309 289.945551020 .83666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.109848 0.236705 0.406194 -0.069234 0.207188 -0.213086 -0.236843 0.415327 -0.525212 0.061219 -0.869531 -0.326581 0.715463 -0.478142 -0.638474 -0.128948 -1.159984 -0.191632 0.466335 -0.014538 0.217884 0.217210 0.238607 0.224803 0.224812 0.192576 0.202790 0.182371 0.195751 0.182340 0.201822 0.172655 -0.00000 -1.03857142e+00 -4.78772687e-01 6.52302559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6398 -1.2169 1.6580 3.3464 -165.9059 -159.5456 -134.6899 -11.5447 0.5926 2.9447 -12.5254 -6.1652 18.6906 -11.5447 0.5926 2.9447 -170.1189 -59.0179 -15.2287 -78.0219 -18.9064 5.1013 -34.0099 0.0262 5.4709 -13.4378 -6560.2248 -3534.4411 -1234.0220 -119.0029 64.5133 78.3602 -71.8645 12.2063 7.8677 -1688.7638 -1162.0630 -751.9022 -42.8043 -19.6005 28.9334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -4236.9230409 4.785E-9 9.976E-6 -0.84767,-7.9374323,8.7851023,5.0921299,-4.6319477,10.5469678 C01 [X(C13H12Br1Cl2N3O1)] 0.2111878 -0.76615 1.0496506 0.000005848 0.000011034 0.000018482 -0.000005983 0.000011130 -0.000002247 -0.000006801 0.000003077 0.000007876 0.000016689 -0.000003699 0.000007927 0.000004917 -0.000011755 -0.000010837 -0.000008064 0.000001504 -0.000018839 -0.000004609 -0.000014131 -0.000023340 -0.000001674 0.000000135 -0.000007128 -0.000012980 0.000003739 -0.000000446 0.000010997 0.000003847 0.000004177 0.000000652 0.000014612 -0.000024099 0.000004915 -0.000003980 0.000020385 -0.000002651 0.000002650 0.000014574 -0.000006610 0.000008810 0.000006577 0.000002354 -0.000002392 -0.000002679 -0.000006193 0.000010458 -0.000002234 0.000001759 -0.000002895 0.000009308 -0.000013906 -0.000005998 -0.000006409 0.000010452 0.000010881 0.000003665 0.000006387 -0.000026445 -0.000003058 -0.000001821 0.000007529 0.000005007 0.000004493 0.000011416 0.000012799 0.000001428 0.000002331 0.000005648 -0.000017329 0.000003625 -0.000006790 -0.000006312 -0.000003765 0.000002636 0.000011571 -0.000004416 0.000007964 0.000015280 -0.000011503 0.000008035 0.000013099 -0.000005272 0.000001274 -0.000009685 0.000012199 0.000004386 0.000006391 -0.000004735 0.000004214 -0.000014522 0.000002378 -0.000014697 0.000001907 -0.000020367 -0.000022131 364.9685999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1337,-4.1142,1.5139;1.0814,1.507,2.2115;3.8887,2.8721,-2.1792;-1.4144,-.9641,-.7983;-2.3159,1.7608,-.2944;-3.2787,1.4772,-1.2125;-2.3869,3.5149,-1.606;-.814,-.1687,.2462;-.4434,-1.1852,1.3743;-1.0737,-2.4869,.8788;-1.9117,.8059,.726;-1.0223,-2.3302,-.632;.3974,.5859,-.3173;1.2755,1.3544,.4587;.6352,.5644,-1.6958;2.3445,2.0539,-.0943;1.6927,1.2512,-2.2816;-1.7957,2.9763,-.5499;2.5397,1.9906,-1.4674;-3.2844,2.558,-1.9723;-.8272,-.8832,2.3478;.6379,-1.2902,1.4503;-2.0988,-2.6058,1.2224;-1.5632,1.3725,1.5871;-2.7889,.2289,1.0159;-.0108,-2.5003,-1.0207;-1.7351,-2.9528,-1.1716;-.0348,-.0057,-2.3245;3.0047,2.6346,.5356;1.8468,1.2126,-3.3522;-1.0082,3.4111,.0457;-3.9586,2.6628,-2.8087; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization bromuconazole_trans CONF7 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:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1337,-4.1142,1.5139;1.0814,1.507,2.2115;3.8887,2.8721,-2.1792;-1.4144,-.9641,-.7983;-2.3159,1.7608,-.2944;-3.2787,1.4772,-1.2125;-2.3869,3.5149,-1.606;-.814,-.1687,.2462;-.4434,-1.1852,1.3743;-1.0737,-2.4869,.8788;-1.9117,.8059,.726;-1.0223,-2.3302,-.632;.3974,.5859,-.3173;1.2755,1.3544,.4587;.6352,.5644,-1.6958;2.3445,2.0539,-.0943;1.6927,1.2512,-2.2816;-1.7957,2.9763,-.5499;2.5397,1.9906,-1.4674;-3.2844,2.558,-1.9723;-.8272,-.8832,2.3478;.6379,-1.2902,1.4503;-2.0988,-2.6058,1.2224;-1.5632,1.3725,1.5871;-2.7889,.2289,1.0159;-.0108,-2.5003,-1.0207;-1.7351,-2.9528,-1.1716;-.0348,-.0057,-2.3245;3.0047,2.6346,.5356;1.8468,1.2126,-3.3522;-1.0082,3.4111,.0457;-3.9586,2.6628,-2.8087; Optimization bromuconazole_trans CONF7 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/octanol/CONF7/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 1.9837 1.7701 1.7616 1.4436 1.431 1.3603 1.4548 1.3466 1.3212 1.3247 1.362 1.5631 1.5443 1.5344 1.5288 1.0891 1.0891 1.5197 1.0877 1.0881 1.0893 1.0969 1.0894 1.4014 1.3991 1.3921 1.3904 1.0813 1.3884 1.0815 1.3881 1.0824 1.0789 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 109.1456 122.2211 109.4853 128.189 102.745 102.8779 105.218 106.0731 109.4824 110.7791 113.4313 111.4026 102.8284 112.4085 110.3936 112.3665 110.4794 108.3164 113.5371 112.7608 104.8231 102.7385 112.2826 110.9234 113.1917 107.5948 108.1012 110.2929 108.7104 108.8495 101.8131 111.0715 107.9857 111.5547 114.2909 109.8286 124.1249 119.2442 116.5847 121.7954 115.7378 122.4645 122.4663 118.4025 119.1305 118.5502 120.4753 120.9744 118.6939 120.4859 120.8195 110.2331 122.7478 127.019 118.9779 119.7859 121.236 114.6577 121.8496 123.4908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -20.1473 -137.5986 102.0859 39.3003 -79.5694 159.9482 -176.858 -0.2932 86.4576 -151.4227 -34.0198 -89.4209 32.6987 150.1017 0.319 -179.5593 176.621 -3.2572 0.181 -179.3392 -0.1928 179.679 0.0017 179.513 -7.2318 -128.2991 110.6391 106.9799 -14.0874 -135.1493 -126.8749 112.0577 -9.0041 -65.203 174.1971 54.9275 -178.8754 60.5248 -58.7448 53.8569 -66.743 173.9875 -174.0935 8.4675 -56.914 125.6471 68.9 -108.539 151.8601 29.7795 -89.4504 -87.0438 150.8756 31.6457 34.0498 -88.0309 152.7393 -164.793 -46.2677 79.0715 -42.1882 76.3371 -158.3237 77.9852 -163.4895 -38.1503 1.1516 -178.2661 178.6529 -0.7649 178.3709 -1.3333 0.7415 -178.9627 -179.094 0.7691 0.3567 -179.7803 -0.3112 -179.9868 179.3908 -0.2847 179.9721 0.115 0.1097 -179.7473 -179.9933 -0.1374 -0.3189 179.537 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00223 0.00418 0.00609 0.00704 0.00843 0.01141 0.01555 0.01724 0.01815 0.02104 0.02404 0.02484 0.02607 0.02714 0.02743 0.02785 0.02994 0.03638 0.03910 0.04241 0.04507 0.04740 0.04811 0.05053 0.05791 0.05938 0.06223 0.06595 0.06755 0.06925 0.07308 0.08023 0.08459 0.09455 0.09514 0.09785 0.11032 0.11136 0.11270 0.11764 0.11809 0.12228 0.12885 0.14463 0.15054 0.15301 0.15502 0.18204 0.19221 0.19487 0.20654 0.21213 0.22251 0.22947 0.23345 0.24283 0.24426 0.24728 0.25268 0.25861 0.26058 0.26769 0.28928 0.29982 0.30116 0.32902 0.33264 0.33972 0.34119 0.34535 0.34584 0.34664 0.34852 0.35078 0.36140 0.36407 0.36595 0.36897 0.37253 0.38750 0.39035 0.40944 0.42979 0.44561 0.45734 0.46440 0.49660 0.50443 0.55465 0.61292 Angle between quadratic step and forces= 74.54 degrees. 1 2 0.00031673 0.00000006 0.00000004 0.00000001 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 3.74857 3.34492 3.32902 2.72809 2.70416 2.57051 2.74915 2.54474 2.49675 2.50332 2.57390 2.95378 2.91835 2.89968 2.88906 2.05811 2.05802 2.87186 2.05553 2.05620 2.05845 2.07283 2.05873 2.64829 2.64383 2.63064 2.62742 2.04333 2.62367 2.04371 2.62320 2.04538 2.03879 2.03978 1.90495 2.13316 1.91088 2.23732 1.79324 1.79556 1.83640 1.85132 1.91083 1.93346 1.97975 1.94434 1.79469 1.96190 1.92673 1.96116 1.92823 1.89048 1.98160 1.96805 1.82951 1.79313 1.95970 1.93598 1.97557 1.87788 1.88672 1.92497 1.89735 1.89978 1.77697 1.93856 1.88471 1.94700 1.99475 1.91687 2.16639 2.08120 2.03479 2.12573 2.02001 2.13741 2.13744 2.06651 2.07922 2.06909 2.10269 2.11140 2.07160 2.10288 2.10870 1.92393 2.14235 2.21690 2.07656 2.09066 2.11597 2.00115 2.12668 2.15532 -0.35164 -2.40155 1.78174 0.68592 -1.38875 2.79162 -3.08675 -0.00512 1.50897 -2.64283 -0.59376 -1.56069 0.57070 2.61977 0.00557 -3.13390 3.08262 -0.05685 0.00316 -3.13006 -0.00336 3.13599 0.00003 3.13309 -0.12622 -2.23924 1.93102 1.86715 -0.24587 -2.35880 -2.21439 1.95578 -0.15715 -1.13801 3.04031 0.95867 -3.12196 1.05636 -1.02529 0.93998 -1.16488 3.03665 -3.03851 0.14779 -0.99334 2.19296 1.20253 -1.89436 2.65046 0.51975 -1.56120 -1.51920 2.63328 0.55232 0.59428 -1.53643 2.66580 -2.87618 -0.80752 1.38006 -0.73632 1.33233 -2.76327 1.36110 -2.85343 -0.66585 0.02010 -3.11133 3.11808 -0.01335 3.11316 -0.02327 0.01294 -3.12349 -3.12578 0.01342 0.00622 -3.13776 -0.00543 -3.14136 3.13096 -0.00497 3.14111 0.00201 0.00192 -3.13718 -3.14148 -0.00240 -0.00557 3.13351 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 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 -0.00000 -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 -0.00000 -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 0.00001 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00004 -0.00001 0.00002 0.00000 -0.00006 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00003 -0.00002 -0.00004 -0.00000 0.00002 -0.00004 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00009 0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00000 0.00005 -0.00001 -0.00006 0.00004 -0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00002 -0.00003 0.00004 -0.00002 0.00006 0.00001 0.00001 -0.00010 0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00006 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00000 -0.00002 0.00046 0.00051 0.00050 -0.00030 -0.00036 -0.00031 0.00002 0.00007 -0.00023 -0.00020 -0.00030 -0.00029 -0.00027 -0.00037 -0.00008 -0.00007 -0.00002 -0.00001 -0.00004 -0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00044 -0.00047 -0.00045 -0.00040 -0.00044 -0.00041 -0.00044 -0.00047 -0.00045 0.00009 0.00009 0.00020 0.00010 0.00009 0.00020 0.00010 0.00010 0.00021 0.00012 0.00011 0.00012 0.00012 0.00007 0.00006 0.00031 0.00027 0.00032 0.00036 0.00033 0.00037 0.00034 0.00030 0.00035 0.00000 0.00004 -0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00005 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00006 0.00002 0.00003 0.00006 0.00006 -0.00002 -0.00001 -0.00006 -0.00005 -0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00001 0.00002 0.00000 -0.00006 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00003 -0.00002 -0.00004 -0.00000 0.00002 -0.00004 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00009 0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00000 0.00005 -0.00001 -0.00006 0.00004 -0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00001 -0.00002 -0.00003 0.00004 -0.00002 0.00006 0.00001 0.00001 -0.00010 0.00001 0.00001 0.00001 0.00005 -0.00002 -0.00006 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00000 -0.00002 0.00046 0.00051 0.00050 -0.00030 -0.00036 -0.00031 0.00002 0.00007 -0.00023 -0.00020 -0.00030 -0.00029 -0.00027 -0.00037 -0.00008 -0.00007 -0.00002 -0.00001 -0.00004 -0.00005 0.00005 0.00005 -0.00001 -0.00000 -0.00044 -0.00047 -0.00045 -0.00040 -0.00044 -0.00041 -0.00044 -0.00047 -0.00045 0.00009 0.00009 0.00020 0.00010 0.00009 0.00020 0.00010 0.00010 0.00021 0.00012 0.00011 0.00012 0.00012 0.00007 0.00006 0.00031 0.00027 0.00032 0.00036 0.00033 0.00037 0.00034 0.00030 0.00035 0.00000 0.00004 -0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00005 0.00003 -0.00002 0.00003 -0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00002 0.00002 0.00003 0.00006 0.00002 0.00003 0.00006 0.00006 -0.00002 -0.00001 -0.00006 -0.00005 -0.00000 -0.00001 -0.00001 -0.00002 3.74853 3.34489 3.32898 2.72808 2.70418 2.57052 2.74909 2.54472 2.49672 2.50332 2.57389 2.95375 2.91837 2.89966 2.88902 2.05810 2.05804 2.87182 2.05554 2.05620 2.05847 2.07284 2.05874 2.64828 2.64385 2.63065 2.62741 2.04333 2.62366 2.04371 2.62320 2.04538 2.03879 2.03979 1.90503 2.13319 1.91088 2.23729 1.79323 1.79555 1.83640 1.85138 1.91081 1.93340 1.97979 1.94433 1.79468 1.96194 1.92671 1.96118 1.92823 1.89045 1.98159 1.96808 1.82953 1.79312 1.95968 1.93595 1.97561 1.87786 1.88678 1.92499 1.89736 1.89968 1.77698 1.93857 1.88472 1.94704 1.99473 1.91681 2.16642 2.08119 2.03477 2.12573 2.02000 2.13741 2.13744 2.06655 2.07918 2.06911 2.10267 2.11141 2.07162 2.10285 2.10870 1.92393 2.14237 2.21689 2.07658 2.09067 2.11594 2.00117 2.12667 2.15531 -0.35117 -2.40104 1.78223 0.68562 -1.38911 2.79131 -3.08674 -0.00505 1.50874 -2.64302 -0.59406 -1.56098 0.57044 2.61940 0.00549 -3.13397 3.08260 -0.05686 0.00312 -3.13010 -0.00331 3.13604 0.00002 3.13309 -0.12666 -2.23971 1.93057 1.86675 -0.24631 -2.35921 -2.21482 1.95531 -0.15760 -1.13791 3.04040 0.95887 -3.12187 1.05645 -1.02509 0.94008 -1.16479 3.03686 -3.03839 0.14790 -0.99321 2.19308 1.20260 -1.89430 2.65077 0.52002 -1.56089 -1.51884 2.63360 0.55269 0.59462 -1.53613 2.66615 -2.87618 -0.80749 1.38005 -0.73632 1.33238 -2.76328 1.36107 -2.85343 -0.66590 0.02013 -3.11135 3.11811 -0.01337 3.11315 -0.02331 0.01293 -3.12353 -3.12580 0.01344 0.00625 -3.13770 -0.00541 -3.14133 3.13102 -0.00491 3.14108 0.00200 0.00186 -3.13723 -3.14148 -0.00241 -0.00557 3.13349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001755 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.323510e-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 1.9837 1.7701 1.7616 1.4436 1.431 1.3603 1.4548 1.3466 1.3212 1.3247 1.362 1.5631 1.5443 1.5344 1.5288 1.0891 1.0891 1.5197 1.0877 1.0881 1.0893 1.0969 1.0894 1.4014 1.3991 1.3921 1.3904 1.0813 1.3884 1.0815 1.3881 1.0824 1.0789 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 109.1456 122.2211 109.4853 128.189 102.745 102.8779 105.218 106.0731 109.4824 110.7791 113.4313 111.4026 102.8284 112.4085 110.3936 112.3665 110.4794 108.3164 113.5371 112.7608 104.8231 102.7385 112.2826 110.9234 113.1917 107.5948 108.1012 110.2929 108.7104 108.8495 101.8131 111.0715 107.9857 111.5547 114.2909 109.8286 124.1249 119.2442 116.5847 121.7954 115.7378 122.4645 122.4663 118.4025 119.1305 118.5502 120.4753 120.9744 118.6939 120.4859 120.8195 110.2331 122.7478 127.019 118.9779 119.7859 121.236 114.6577 121.8496 123.4908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -20.1473 -137.5986 102.0859 39.3003 -79.5694 159.9482 -176.858 -0.2932 86.4576 -151.4227 -34.0198 -89.4209 32.6987 150.1017 0.319 -179.5593 176.621 -3.2572 0.181 -179.3392 -0.1928 179.679 0.0017 179.513 -7.2318 -128.2991 110.6391 106.9799 -14.0874 -135.1493 -126.8749 112.0577 -9.0041 -65.203 174.1971 54.9275 -178.8754 60.5248 -58.7448 53.8569 -66.743 173.9875 -174.0935 8.4675 -56.914 125.6471 68.9 -108.539 151.8601 29.7795 -89.4504 -87.0438 150.8756 31.6457 34.0498 -88.0309 152.7393 -164.793 -46.2677 79.0715 -42.1882 76.3371 -158.3237 77.9852 -163.4895 -38.1503 1.1516 -178.2661 178.6529 -0.7649 178.3709 -1.3333 0.7415 -178.9627 -179.094 0.7691 0.3567 -179.7803 -0.3112 -179.9868 179.3908 -0.2847 179.9721 0.115 0.1097 -179.7473 -179.9933 -0.1374 -0.3189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2253.3143405709 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 -0.0439362395 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.793216 0.000000 8.867216 5.387254 0.000000 4.112127 4.625342 6.689215 0.000000 6.522835 4.229104 6.579043 2.914005 0.000000 6.970503 5.543902 7.365610 3.099550 1.360255 0.000000 8.544801 5.534769 6.334425 4.653957 2.191361 2.258839 0.000000 4.199608 3.203546 6.102849 1.443641 2.504166 3.303284 4.412898 0.000000 2.948621 3.205293 6.917822 2.389965 3.869091 4.671089 5.894955 1.563072 0.000000 1.983660 4.729914 7.918046 2.290778 4.578491 4.994983 6.627249 2.416955 1.528826 0.000000 5.290509 3.414222 6.808371 2.388209 1.454787 2.465144 3.605897 1.544323 2.557511 3.401236 0.000000 2.928665 5.218752 7.319575 1.430979 4.303894 4.463712 6.080791 2.342403 2.381491 1.519724 3.531333 0.000000 5.072078 2.776872 4.569748 2.432329 2.956843 3.887150 4.241760 1.534444 2.589439 3.610634 2.543410 3.258563 0.000000 5.745016 1.770054 4.011325 3.767097 3.691949 4.852754 4.726966 2.594458 3.200417 4.522288 3.245115 4.477316 1.401414 0.000000 5.725655 4.044071 4.017971 2.709739 3.479095 4.047947 4.224536 2.531678 3.694639 4.342754 3.522826 3.501164 1.399052 2.382471 0.000000 6.839135 2.685330 2.720460 4.871682 4.673892 5.762296 5.177486 3.877164 4.518979 5.766299 4.510645 5.553884 2.448712 1.392073 2.775854 0.000000 6.821242 4.541627 2.731276 4.094112 4.503013 5.090140 4.714246 3.832723 4.885143 5.622669 4.715460 4.787426 2.445169 2.773771 1.390369 2.419375 0.000000 7.569502 4.249933 5.914207 3.966602 1.346618 2.210359 1.324697 3.389530 4.780168 5.692960 2.520352 5.363243 3.252442 3.616704 3.611081 4.266159 4.259554 0.000000 7.300971 3.986813 1.761644 4.981244 5.000558 5.846645 5.158946 4.341294 5.201936 6.213649 5.101944 5.661778 2.808125 2.390170 2.390265 1.388389 1.388136 4.539788 0.000000 8.160821 6.137472 7.182891 4.156975 2.094968 1.321222 1.362049 4.296486 5.769148 6.202218 3.497856 5.550517 4.492675 5.305778 4.406140 5.955304 5.155076 2.101016 5.873425 0.000000 3.408134 3.061794 7.538955 3.201433 4.023494 4.925163 6.116268 2.219738 1.089103 2.188756 2.580641 3.318277 3.280336 3.605143 4.537090 4.964905 5.686542 4.922520 5.843866 6.045130 0.000000 2.928230 2.932662 6.408236 3.061767 4.591028 5.485346 6.448211 2.194451 1.089056 2.165272 3.379194 2.859026 2.588780 2.895462 3.652072 4.059709 4.636603 5.303474 4.784701 6.473607 1.765697 0.000000 2.494416 5.292183 8.799329 2.691957 4.627576 4.898059 6.748685 2.922806 2.186684 1.087737 3.452650 2.161807 4.334543 5.258562 5.103028 6.571884 6.444362 5.864520 7.062416 6.186770 2.418844 3.045097 0.000000 5.670331 2.720673 6.793926 3.342405 2.063335 3.285012 3.932433 2.175881 2.800211 3.954304 1.088095 4.350506 2.844235 3.054857 4.032831 4.308361 5.057908 2.682013 5.152324 4.127613 2.491743 3.457426 4.030667 0.000000 5.114709 4.247623 7.860413 2.569802 2.070666 2.600769 4.223035 2.156556 2.762171 3.215035 1.089286 3.519287 3.472423 4.254065 4.380751 5.560185 5.657196 3.314660 6.137205 3.821022 2.618982 3.773532 2.924698 1.770977 0.000000 3.007260 5.262934 6.738807 2.092735 4.898763 5.151403 6.493958 2.772489 2.766323 2.176601 4.194682 1.096893 3.191546 4.324622 3.204054 5.210293 4.308857 5.779399 5.183958 6.099912 3.824642 2.826810 3.066282 4.920276 4.394782 0.000000 3.335458 6.266425 8.159166 2.048735 4.829565 4.691418 6.514952 3.257300 3.357788 2.204220 4.214254 1.089435 4.218971 5.502195 4.273660 6.547637 5.536794 5.961955 6.542106 5.780193 4.182549 3.907688 2.446192 5.133043 4.002362 1.789062 0.000000 5.623471 4.910125 4.867888 2.269619 3.527726 3.736133 4.294536 2.691214 3.903807 4.182939 3.672464 3.040306 2.136743 3.363515 1.081286 3.857092 2.136821 3.891316 3.368675 4.154058 4.819604 4.043738 4.858102 4.419969 4.335764 2.814977 3.592486 0.000000 7.506820 2.789062 2.864981 5.852962 5.455309 6.623908 5.867749 4.745970 5.213741 6.555924 5.248896 6.498376 3.423779 2.152804 3.857317 1.081486 3.401612 4.933435 2.154708 6.771061 5.508353 4.673515 7.346990 4.854300 6.291553 6.154842 7.523206 4.938549 0.000000 7.481703 5.623782 2.880837 4.679254 5.194052 5.560538 5.125847 4.683655 5.773578 6.333749 5.560869 5.308743 3.421121 3.856111 2.152111 3.401436 1.082367 4.922552 2.153596 5.481155 6.635695 5.548787 7.146623 6.004204 6.445006 4.761565 5.910616 2.465885 4.298552 0.000000 7.716872 3.561215 5.405558 4.474286 2.132880 3.237012 2.154017 3.590646 4.817683 5.956908 2.840082 5.781170 3.176376 3.100929 3.719835 3.619685 4.168452 1.078884 4.110357 3.159295 4.875811 5.175377 6.227061 2.615300 3.773439 6.089064 6.519917 4.270779 4.116536 4.952787 0.000000 8.901793 7.206904 7.875237 4.865058 3.135884 2.101396 2.154721 5.219043 6.682921 6.959861 4.486852 6.187854 5.430975 6.307445 5.171510 6.889711 5.848721 3.143011 6.669262 1.079406 6.997834 7.408987 6.889528 5.169693 4.681894 6.740894 6.257676 4.769788 7.724757 6.008378 4.172847 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:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3875,-.9539,-.2556;.6415,-1.0157,2.6196;4.2196,-2.9887,-.8914;-.9891,1.2032,-1.0968;1.0317,2.6037,.4672;.9057,3.5761,-.4756;3.0854,3.1837,-.0312;-.5416,.6782,.1713;-1.7959,-.0169,.7933;-2.914,.3717,-.1743;-.1181,1.9005,1.0147;-2.1784,.5149,-1.4964;.6356,-.279,-.0578;1.2287,-1.0512,.9501;1.2055,-.3687,-1.3324;2.319,-1.8828,.7104;2.2944,-1.1884,-1.6071;2.3372,2.3833,.7134;2.8394,-1.9406,-.5755;2.1615,3.8913,-.7389;-1.9938,.317,1.8109;-1.6629,-1.0977,.8075;-3.3954,1.3061,.1056;.1367,1.5911,2.0263;-.9522,2.5996,1.0602;-1.9404,-.4627,-1.9331;-2.6936,1.1324,-2.2313;.7816,.2278,-2.1284;2.7495,-2.4676,1.5118;2.7101,-1.233,-2.6054;2.681,1.6474,1.4235;2.4185,4.657,-1.455; 0.2814284 0.1467615 0.1174179 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= 2.45D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.06D-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= 558 558 558 558 558 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92304091548 -4236.92304092 1 4.228528008168e+03 -1.457313085660e+04 3.854416825284e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 9880 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= 820000000 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= 2.26D+02 4.98D+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= 5.23D+01 1.31D+00. 96 vectors produced by pass 2 Test12= 4.34D-14 1.01D-09 XBig12= 5.27D-01 5.78D-02. 96 vectors produced by pass 3 Test12= 4.34D-14 1.01D-09 XBig12= 5.56D-03 6.25D-03. 96 vectors produced by pass 4 Test12= 4.34D-14 1.01D-09 XBig12= 1.76D-05 2.63D-04. 96 vectors produced by pass 5 Test12= 4.34D-14 1.01D-09 XBig12= 3.21D-08 1.42D-05. 52 vectors produced by pass 6 Test12= 4.34D-14 1.01D-09 XBig12= 5.79D-11 6.40D-07. 3 vectors produced by pass 7 Test12= 4.34D-14 1.01D-09 XBig12= 8.59D-14 2.40D-08. 1 vectors produced by pass 8 Test12= 4.34D-14 1.01D-09 XBig12= 1.34D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 632 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.347 -24.300 258.106 -17.585 -19.041 272.952 352.872 -28.546 294.430 -20.883 -26.646 328.600 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100513.300S Sun Jul 4 22:24:47 2021 -482.82468 -101.56802 -101.56451 -62.47761 -56.29784 -56.29410 -56.29406 -19.14539 -14.40731 -14.34545 -14.31430 -10.26502 -10.25768 -10.25220 -10.24264 -10.23826 -10.22996 -10.22690 -10.22336 -10.21081 -10.20337 -10.19546 -10.19404 -10.19066 -9.48297 -9.47906 -8.68715 -7.24744 -7.24361 -7.23786 -7.23742 -7.23395 -7.23356 -6.51811 -6.50582 -6.50568 -2.62905 -2.62560 -2.62549 -2.61574 -2.61573 -1.08992 -1.06515 -0.92109 -0.91392 -0.88528 -0.85618 -0.84013 -0.83472 -0.80141 -0.76271 -0.74880 -0.74264 -0.70731 -0.64270 -0.63296 -0.62697 -0.61015 -0.60500 -0.58496 -0.55167 -0.53091 -0.51437 -0.50721 -0.48957 -0.48480 -0.47673 -0.46502 -0.45646 -0.44677 -0.43746 -0.43627 -0.42675 -0.41746 -0.41248 -0.40439 -0.38796 -0.38414 -0.37197 -0.36699 -0.35863 -0.35093 -0.34076 -0.33268 -0.33146 -0.32584 -0.30504 -0.29509 -0.29181 -0.28760 -0.28181 -0.27436 -0.27114 -0.25885 -0.03989 -0.03804 -0.02708 -0.01312 -0.01099 0.00071 0.00839 0.01314 0.01893 0.02244 0.02891 0.03263 0.03641 0.03804 0.04118 0.04676 0.05249 0.05777 0.06086 0.06193 0.06417 0.06564 0.06804 0.07343 0.07679 0.07994 0.08470 0.09156 0.09571 0.09739 0.10220 0.10540 0.10700 0.11079 0.11454 0.11679 0.12287 0.12560 0.12836 0.13244 0.13411 0.13974 0.14186 0.14516 0.14796 0.15289 0.15631 0.16281 0.16547 0.16815 0.17297 0.17453 0.17791 0.18095 0.18184 0.18756 0.19072 0.19519 0.19750 0.20090 0.20519 0.20790 0.21123 0.21207 0.21333 0.21632 0.22023 0.22131 0.22693 0.22913 0.23197 0.23841 0.23991 0.24422 0.25052 0.25117 0.25477 0.25621 0.25696 0.26260 0.26472 0.26660 0.27143 0.27745 0.27779 0.28152 0.28293 0.29070 0.29834 0.29943 0.30267 0.30746 0.31381 0.31637 0.32113 0.32530 0.33028 0.33425 0.33773 0.34522 0.34948 0.35732 0.36572 0.37089 0.38150 0.38724 0.39183 0.39929 0.40978 0.41176 0.41857 0.42626 0.43255 0.43643 0.44614 0.45436 0.45605 0.46026 0.46971 0.47057 0.47572 0.48707 0.49138 0.49746 0.51004 0.51283 0.52526 0.53001 0.53845 0.54487 0.55525 0.56263 0.56982 0.57894 0.58283 0.58815 0.59553 0.60300 0.60502 0.61646 0.62246 0.63318 0.63583 0.63729 0.64029 0.64481 0.65694 0.66004 0.66865 0.67051 0.67765 0.68828 0.69501 0.69648 0.70099 0.70700 0.70970 0.71274 0.71779 0.72585 0.73068 0.74115 0.74466 0.75155 0.75338 0.75846 0.77152 0.77563 0.79041 0.79538 0.79736 0.81162 0.82426 0.84158 0.85341 0.85656 0.85819 0.86158 0.86498 0.87222 0.87374 0.88260 0.89142 0.89458 0.89752 0.90780 0.90823 0.92154 0.93004 0.93360 0.93861 0.94715 0.95195 0.95455 0.96259 0.97311 0.97532 0.98722 0.98790 1.00683 1.01316 1.01718 1.03022 1.04959 1.05668 1.05734 1.06860 1.10641 1.10778 1.12123 1.12684 1.14337 1.15628 1.17015 1.18347 1.19586 1.20463 1.22385 1.22695 1.23966 1.25787 1.26209 1.27373 1.28471 1.30200 1.31616 1.32512 1.32872 1.34399 1.35282 1.35671 1.37630 1.38327 1.40569 1.42974 1.45833 1.47393 1.49423 1.50937 1.51946 1.52912 1.54437 1.54778 1.56243 1.56637 1.56966 1.58070 1.58861 1.59094 1.60205 1.61764 1.62248 1.63792 1.65243 1.66772 1.68158 1.68538 1.69186 1.69715 1.71869 1.72119 1.74014 1.74416 1.74533 1.75827 1.76534 1.77953 1.78572 1.79479 1.79877 1.81336 1.82234 1.83422 1.85152 1.86238 1.87475 1.88543 1.89079 1.91142 1.92518 1.93985 1.94157 1.96199 1.96997 1.97273 1.98547 1.99495 1.99832 2.01945 2.03572 2.04752 2.06328 2.06645 2.07411 2.09892 2.12508 2.13570 2.14110 2.15996 2.17858 2.19741 2.21736 2.22485 2.24522 2.24928 2.26115 2.27233 2.27880 2.29908 2.31572 2.31811 2.32579 2.33424 2.34806 2.36754 2.39359 2.40143 2.40753 2.42918 2.44689 2.45702 2.47072 2.47475 2.50425 2.52509 2.52814 2.54087 2.55011 2.57169 2.57763 2.59554 2.60299 2.61486 2.62185 2.63587 2.66956 2.68818 2.69942 2.71041 2.71763 2.73378 2.74783 2.75750 2.76358 2.78610 2.79192 2.80014 2.80818 2.81438 2.82115 2.83811 2.84243 2.85090 2.86352 2.86689 2.86988 2.89189 2.90460 2.92040 2.93364 2.94222 2.94831 2.97950 2.99905 3.02031 3.04962 3.07930 3.09096 3.11253 3.12159 3.12504 3.15165 3.16261 3.18644 3.21821 3.23857 3.26103 3.26581 3.31048 3.36830 3.38954 3.44045 3.52401 3.53582 3.56172 3.57846 3.65980 3.67714 3.71159 3.76745 3.79958 3.80621 3.82654 3.84932 3.85937 3.87005 3.95103 4.00621 4.05790 4.08060 4.09455 4.11500 4.15103 4.16742 4.17737 4.18677 4.19799 4.31355 4.33984 4.35634 4.39608 4.47100 4.57677 4.64402 4.80975 4.82759 5.08950 5.20519 5.44289 5.47853 5.66024 6.76299 7.59245 7.60495 7.72752 9.77717 9.84494 23.51514 23.77230 23.78603 23.88035 23.88324 23.90168 23.92737 23.94477 23.95304 23.96239 24.03362 24.06761 24.15457 25.84215 25.97123 26.11074 26.32611 26.61891 26.79977 35.48300 35.54192 35.68075 48.02508 49.98770 215.76999 215.85188 289.78981 289.80309 289.945551020 .83666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.109848 0.236705 0.406194 -0.069234 0.207188 -0.213086 -0.236843 0.415328 -0.525212 0.061219 -0.869531 -0.326581 0.715463 -0.478142 -0.638474 -0.128948 -1.159984 -0.191632 0.466334 -0.014538 0.217884 0.217210 0.238607 0.224803 0.224812 0.192576 0.202790 0.182371 0.195751 0.182340 0.201822 0.172655 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Cl Cl O N N N C C C C C C C C C C C C C -0.109848 0.236705 0.406194 -0.069234 0.207188 -0.213086 -0.236843 0.415328 -0.090118 0.299826 -0.419915 0.068785 0.715463 -0.478142 -0.456103 0.066803 -0.977644 0.010190 0.466334 0.158117 -0.00000 -1.03857145e+00 -4.78772259e-01 6.52303008e-01 3.18347496e+02 -2.43004342e+01 2.58106164e+02 -1.75848562e+01 -1.90407541e+01 2.72951622e+02 -0.0045 -0.0037 -0.0025 9.0859 12.2451 16.1412 24.9545 35.6687 50.0913 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 24.5200 35.3225 49.9590 70.7161 75.4200 109.7893 131.7639 147.6411 176.2987 184.0567 201.9098 214.0691 232.2571 240.6614 294.0106 345.1612 346.2312 386.2094 402.9858 417.1148 455.8835 469.8330 495.6300 525.6469 565.4123 614.5619 664.1414 676.0224 691.2720 708.8315 737.4639 744.1742 778.8002 795.0560 839.6987 851.4215 882.6575 884.9097 899.5111 905.6565 944.5805 949.9863 986.3955 1004.8247 1014.3029 1039.1332 1042.9174 1062.7516 1080.3615 1103.0802 1118.6803 1131.5288 1146.1004 1163.6996 1190.7262 1211.0396 1233.3741 1238.1060 1257.4389 1283.0141 1286.8065 1291.5922 1305.3302 1316.5960 1340.3874 1358.4722 1382.0810 1388.8640 1396.6869 1408.6513 1464.9846 1480.1390 1489.5293 1492.2669 1510.0628 1533.9104 1589.8468 1620.0511 3018.7991 3087.4228 3101.0495 3118.8406 3129.6941 3143.2379 3159.9334 3200.7780 3213.9513 3215.9186 3248.0812 3262.2601 18.1400 8.0841 7.7308 8.1744 5.5487 8.3873 5.1318 4.4502 6.8735 5.7827 10.5575 8.6073 7.1768 4.0315 6.9513 6.4805 6.1446 3.9431 9.1109 2.6664 2.5636 2.5309 5.8657 5.8597 4.7679 3.7296 4.0319 6.1644 3.5622 6.4942 4.1435 5.2487 4.5787 6.4448 1.5348 2.2843 1.4389 1.4391 1.4169 1.6809 7.1257 2.6238 1.3781 2.7642 2.9721 5.0450 5.3116 3.2238 4.3812 3.0522 2.5900 2.4993 2.0453 1.5660 1.7653 1.5977 1.6248 1.3848 2.0799 1.3087 2.4091 1.7167 4.8220 1.3327 2.4723 1.3574 1.3337 1.9500 1.7655 2.4045 1.6808 1.7534 1.1789 2.0803 1.0939 3.5820 7.6152 6.5171 1.0683 1.0601 1.0610 1.0930 1.0995 1.1026 1.1066 1.0906 1.0933 1.0939 1.0961 1.0998 0.0064 0.0059 0.0114 0.0241 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -4236.9230409 3.235E-9 9.978E-6 0.2369999 0.2545203 -4236.6685206 -4236.6675765 -4236.7342553 -0.8476656,-7.9374343,8.7850999,5.0921295,-4.6319438,10.5469669 C01 [X(C13H12Br1Cl2N3O1)] 0.2111874 -0.7661497 1.049651 -0.2485057 0.2225058 -0.0967661 0.081386 -0.6399614 0.1944786 -0.0406738 0.1590213 -0.2705976 -0.1630444 -0.0215263 0.079386 -0.0207184 -0.106242 -0.0786107 0.1146786 -0.0682272 -1.0258509 -0.7129382 -0.405698 0.3375543 -0.4133932 -0.3520429 0.2143523 0.3201955 0.1963602 -0.3143103 -0.6639953 -0.1136414 -0.0223889 -0.0212522 -1.6190949 0.0542777 -0.1077965 -0.1044156 -0.7713343 -0.1640185 0.2604985 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1337,-4.1142,1.5139;1.0814,1.507,2.2115;3.8887,2.8721,-2.1792;-1.4144,-.9641,-.7983;-2.3159,1.7608,-.2944;-3.2787,1.4772,-1.2125;-2.3869,3.5149,-1.606;-.814,-.1687,.2462;-.4434,-1.1852,1.3743;-1.0737,-2.4869,.8788;-1.9117,.8059,.726;-1.0223,-2.3302,-.632;.3974,.5859,-.3173;1.2755,1.3544,.4587;.6352,.5644,-1.6958;2.3445,2.0539,-.0943;1.6927,1.2512,-2.2816;-1.7957,2.9763,-.5499;2.5397,1.9906,-1.4674;-3.2844,2.558,-1.9723;-.8272,-.8832,2.3478;.6379,-1.2902,1.4503;-2.0988,-2.6058,1.2224;-1.5632,1.3725,1.5871;-2.7889,.2289,1.0159;-.0108,-2.5003,-1.0207;-1.7351,-2.9528,-1.1716;-.0348,-.0057,-2.3245;3.0047,2.6346,.5356;1.8468,1.2126,-3.3522;-1.0082,3.4111,.0457;-3.9586,2.6628,-2.8087; Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1337,-4.1142,1.5139;1.0814,1.507,2.2115;3.8887,2.8721,-2.1792;-1.4144,-.9641,-.7983;-2.3159,1.7608,-.2944;-3.2787,1.4772,-1.2125;-2.3869,3.5149,-1.606;-.814,-.1687,.2462;-.4434,-1.1852,1.3743;-1.0737,-2.4869,.8788;-1.9117,.8059,.726;-1.0223,-2.3302,-.632;.3974,.5859,-.3173;1.2755,1.3544,.4587;.6352,.5644,-1.6958;2.3445,2.0539,-.0943;1.6927,1.2512,-2.2816;-1.7957,2.9763,-.5499;2.5397,1.9906,-1.4674;-3.2844,2.558,-1.9723;-.8272,-.8832,2.3478;.6379,-1.2902,1.4503;-2.0988,-2.6058,1.2224;-1.5632,1.3725,1.5871;-2.7889,.2289,1.0159;-.0108,-2.5003,-1.0207;-1.7351,-2.9528,-1.1716;-.0348,-.0057,-2.3245;3.0047,2.6346,.5356;1.8468,1.2126,-3.3522;-1.0082,3.4111,.0457;-3.9586,2.6628,-2.8087; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bromuconazole_trans CONF7 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 2253.3143405709 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 -0.0439362395 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.793216 0.000000 8.867216 5.387254 0.000000 4.112127 4.625342 6.689215 0.000000 6.522835 4.229104 6.579043 2.914005 0.000000 6.970503 5.543902 7.365610 3.099550 1.360255 0.000000 8.544801 5.534769 6.334425 4.653957 2.191361 2.258839 0.000000 4.199608 3.203546 6.102849 1.443641 2.504166 3.303284 4.412898 0.000000 2.948621 3.205293 6.917822 2.389965 3.869091 4.671089 5.894955 1.563072 0.000000 1.983660 4.729914 7.918046 2.290778 4.578491 4.994983 6.627249 2.416955 1.528826 0.000000 5.290509 3.414222 6.808371 2.388209 1.454787 2.465144 3.605897 1.544323 2.557511 3.401236 0.000000 2.928665 5.218752 7.319575 1.430979 4.303894 4.463712 6.080791 2.342403 2.381491 1.519724 3.531333 0.000000 5.072078 2.776872 4.569748 2.432329 2.956843 3.887150 4.241760 1.534444 2.589439 3.610634 2.543410 3.258563 0.000000 5.745016 1.770054 4.011325 3.767097 3.691949 4.852754 4.726966 2.594458 3.200417 4.522288 3.245115 4.477316 1.401414 0.000000 5.725655 4.044071 4.017971 2.709739 3.479095 4.047947 4.224536 2.531678 3.694639 4.342754 3.522826 3.501164 1.399052 2.382471 0.000000 6.839135 2.685330 2.720460 4.871682 4.673892 5.762296 5.177486 3.877164 4.518979 5.766299 4.510645 5.553884 2.448712 1.392073 2.775854 0.000000 6.821242 4.541627 2.731276 4.094112 4.503013 5.090140 4.714246 3.832723 4.885143 5.622669 4.715460 4.787426 2.445169 2.773771 1.390369 2.419375 0.000000 7.569502 4.249933 5.914207 3.966602 1.346618 2.210359 1.324697 3.389530 4.780168 5.692960 2.520352 5.363243 3.252442 3.616704 3.611081 4.266159 4.259554 0.000000 7.300971 3.986813 1.761644 4.981244 5.000558 5.846645 5.158946 4.341294 5.201936 6.213649 5.101944 5.661778 2.808125 2.390170 2.390265 1.388389 1.388136 4.539788 0.000000 8.160821 6.137472 7.182891 4.156975 2.094968 1.321222 1.362049 4.296486 5.769148 6.202218 3.497856 5.550517 4.492675 5.305778 4.406140 5.955304 5.155076 2.101016 5.873425 0.000000 3.408134 3.061794 7.538955 3.201433 4.023494 4.925163 6.116268 2.219738 1.089103 2.188756 2.580641 3.318277 3.280336 3.605143 4.537090 4.964905 5.686542 4.922520 5.843866 6.045130 0.000000 2.928230 2.932662 6.408236 3.061767 4.591028 5.485346 6.448211 2.194451 1.089056 2.165272 3.379194 2.859026 2.588780 2.895462 3.652072 4.059709 4.636603 5.303474 4.784701 6.473607 1.765697 0.000000 2.494416 5.292183 8.799329 2.691957 4.627576 4.898059 6.748685 2.922806 2.186684 1.087737 3.452650 2.161807 4.334543 5.258562 5.103028 6.571884 6.444362 5.864520 7.062416 6.186770 2.418844 3.045097 0.000000 5.670331 2.720673 6.793926 3.342405 2.063335 3.285012 3.932433 2.175881 2.800211 3.954304 1.088095 4.350506 2.844235 3.054857 4.032831 4.308361 5.057908 2.682013 5.152324 4.127613 2.491743 3.457426 4.030667 0.000000 5.114709 4.247623 7.860413 2.569802 2.070666 2.600769 4.223035 2.156556 2.762171 3.215035 1.089286 3.519287 3.472423 4.254065 4.380751 5.560185 5.657196 3.314660 6.137205 3.821022 2.618982 3.773532 2.924698 1.770977 0.000000 3.007260 5.262934 6.738807 2.092735 4.898763 5.151403 6.493958 2.772489 2.766323 2.176601 4.194682 1.096893 3.191546 4.324622 3.204054 5.210293 4.308857 5.779399 5.183958 6.099912 3.824642 2.826810 3.066282 4.920276 4.394782 0.000000 3.335458 6.266425 8.159166 2.048735 4.829565 4.691418 6.514952 3.257300 3.357788 2.204220 4.214254 1.089435 4.218971 5.502195 4.273660 6.547637 5.536794 5.961955 6.542106 5.780193 4.182549 3.907688 2.446192 5.133043 4.002362 1.789062 0.000000 5.623471 4.910125 4.867888 2.269619 3.527726 3.736133 4.294536 2.691214 3.903807 4.182939 3.672464 3.040306 2.136743 3.363515 1.081286 3.857092 2.136821 3.891316 3.368675 4.154058 4.819604 4.043738 4.858102 4.419969 4.335764 2.814977 3.592486 0.000000 7.506820 2.789062 2.864981 5.852962 5.455309 6.623908 5.867749 4.745970 5.213741 6.555924 5.248896 6.498376 3.423779 2.152804 3.857317 1.081486 3.401612 4.933435 2.154708 6.771061 5.508353 4.673515 7.346990 4.854300 6.291553 6.154842 7.523206 4.938549 0.000000 7.481703 5.623782 2.880837 4.679254 5.194052 5.560538 5.125847 4.683655 5.773578 6.333749 5.560869 5.308743 3.421121 3.856111 2.152111 3.401436 1.082367 4.922552 2.153596 5.481155 6.635695 5.548787 7.146623 6.004204 6.445006 4.761565 5.910616 2.465885 4.298552 0.000000 7.716872 3.561215 5.405558 4.474286 2.132880 3.237012 2.154017 3.590646 4.817683 5.956908 2.840082 5.781170 3.176376 3.100929 3.719835 3.619685 4.168452 1.078884 4.110357 3.159295 4.875811 5.175377 6.227061 2.615300 3.773439 6.089064 6.519917 4.270779 4.116536 4.952787 0.000000 8.901793 7.206904 7.875237 4.865058 3.135884 2.101396 2.154721 5.219043 6.682921 6.959861 4.486852 6.187854 5.430975 6.307445 5.171510 6.889711 5.848721 3.143011 6.669262 1.079406 6.997834 7.408987 6.889528 5.169693 4.681894 6.740894 6.257676 4.769788 7.724757 6.008378 4.172847 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:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3875,-.9539,-.2556;.6415,-1.0157,2.6196;4.2196,-2.9887,-.8914;-.9891,1.2032,-1.0968;1.0317,2.6037,.4672;.9057,3.5761,-.4756;3.0854,3.1837,-.0312;-.5416,.6782,.1713;-1.7959,-.0169,.7933;-2.914,.3717,-.1743;-.1181,1.9005,1.0147;-2.1784,.5149,-1.4964;.6356,-.279,-.0578;1.2287,-1.0512,.9501;1.2055,-.3687,-1.3324;2.319,-1.8828,.7104;2.2944,-1.1884,-1.6071;2.3372,2.3833,.7134;2.8394,-1.9406,-.5755;2.1615,3.8913,-.7389;-1.9938,.317,1.8109;-1.6629,-1.0977,.8075;-3.3954,1.3061,.1056;.1367,1.5911,2.0263;-.9522,2.5996,1.0602;-1.9404,-.4627,-1.9331;-2.6936,1.1324,-2.2313;.7816,.2278,-2.1284;2.7495,-2.4676,1.5118;2.7101,-1.233,-2.6054;2.681,1.6474,1.4235;2.4185,4.657,-1.455; 0.2814284 0.1467615 0.1174179 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= 2.45D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.06D-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= 558 558 558 558 558 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92304091587 -4236.92304092 1 4.228528009763e+03 -1.457313085648e+04 3.854416823566e+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. PT1010.600S Sun Jul 4 22:25:58 2021 -482.82468 -101.56802 -101.56451 -62.47761 -56.29784 -56.29410 -56.29406 -19.14539 -14.40731 -14.34545 -14.31430 -10.26502 -10.25768 -10.25220 -10.24264 -10.23826 -10.22996 -10.22690 -10.22336 -10.21081 -10.20337 -10.19546 -10.19404 -10.19066 -9.48298 -9.47906 -8.68715 -7.24744 -7.24361 -7.23786 -7.23742 -7.23395 -7.23356 -6.51811 -6.50582 -6.50568 -2.62905 -2.62560 -2.62549 -2.61574 -2.61573 -1.08992 -1.06515 -0.92109 -0.91392 -0.88528 -0.85618 -0.84013 -0.83472 -0.80141 -0.76271 -0.74880 -0.74264 -0.70731 -0.64270 -0.63296 -0.62697 -0.61015 -0.60500 -0.58496 -0.55167 -0.53091 -0.51437 -0.50721 -0.48957 -0.48480 -0.47673 -0.46502 -0.45646 -0.44677 -0.43746 -0.43627 -0.42675 -0.41746 -0.41248 -0.40439 -0.38796 -0.38414 -0.37197 -0.36699 -0.35863 -0.35093 -0.34076 -0.33268 -0.33146 -0.32584 -0.30504 -0.29509 -0.29181 -0.28760 -0.28181 -0.27436 -0.27114 -0.25885 -0.03989 -0.03804 -0.02708 -0.01312 -0.01099 0.00071 0.00839 0.01314 0.01893 0.02244 0.02891 0.03263 0.03641 0.03804 0.04118 0.04676 0.05249 0.05777 0.06086 0.06193 0.06417 0.06564 0.06804 0.07343 0.07679 0.07994 0.08470 0.09156 0.09571 0.09739 0.10220 0.10540 0.10700 0.11079 0.11454 0.11679 0.12287 0.12560 0.12836 0.13244 0.13411 0.13974 0.14186 0.14516 0.14796 0.15289 0.15631 0.16281 0.16547 0.16815 0.17297 0.17453 0.17791 0.18095 0.18184 0.18756 0.19072 0.19519 0.19750 0.20090 0.20519 0.20790 0.21123 0.21207 0.21333 0.21632 0.22023 0.22131 0.22693 0.22913 0.23197 0.23841 0.23991 0.24422 0.25052 0.25117 0.25477 0.25621 0.25696 0.26260 0.26472 0.26660 0.27143 0.27745 0.27779 0.28152 0.28293 0.29070 0.29834 0.29943 0.30267 0.30746 0.31381 0.31637 0.32113 0.32530 0.33028 0.33425 0.33773 0.34522 0.34948 0.35732 0.36572 0.37089 0.38150 0.38724 0.39183 0.39929 0.40978 0.41176 0.41857 0.42626 0.43255 0.43643 0.44614 0.45436 0.45605 0.46026 0.46971 0.47057 0.47572 0.48707 0.49138 0.49746 0.51004 0.51283 0.52526 0.53001 0.53845 0.54487 0.55525 0.56263 0.56982 0.57894 0.58283 0.58815 0.59553 0.60300 0.60502 0.61646 0.62246 0.63318 0.63583 0.63729 0.64029 0.64481 0.65694 0.66004 0.66865 0.67051 0.67765 0.68828 0.69501 0.69648 0.70099 0.70700 0.70970 0.71274 0.71779 0.72585 0.73068 0.74115 0.74466 0.75155 0.75338 0.75846 0.77152 0.77563 0.79041 0.79538 0.79736 0.81162 0.82426 0.84158 0.85341 0.85656 0.85819 0.86158 0.86498 0.87222 0.87374 0.88260 0.89142 0.89458 0.89752 0.90780 0.90823 0.92154 0.93004 0.93360 0.93861 0.94715 0.95195 0.95455 0.96259 0.97311 0.97532 0.98722 0.98790 1.00683 1.01316 1.01718 1.03022 1.04959 1.05668 1.05734 1.06860 1.10641 1.10778 1.12123 1.12684 1.14337 1.15628 1.17015 1.18347 1.19586 1.20463 1.22385 1.22695 1.23966 1.25787 1.26209 1.27373 1.28471 1.30200 1.31616 1.32512 1.32872 1.34399 1.35282 1.35671 1.37630 1.38327 1.40569 1.42974 1.45833 1.47393 1.49423 1.50937 1.51946 1.52912 1.54437 1.54778 1.56243 1.56637 1.56966 1.58070 1.58861 1.59094 1.60205 1.61764 1.62248 1.63792 1.65243 1.66772 1.68158 1.68538 1.69186 1.69715 1.71869 1.72119 1.74014 1.74416 1.74533 1.75827 1.76534 1.77953 1.78572 1.79479 1.79877 1.81336 1.82234 1.83422 1.85152 1.86238 1.87475 1.88543 1.89079 1.91142 1.92518 1.93985 1.94157 1.96199 1.96997 1.97273 1.98547 1.99495 1.99832 2.01945 2.03572 2.04752 2.06328 2.06645 2.07411 2.09892 2.12508 2.13570 2.14110 2.15996 2.17858 2.19741 2.21736 2.22485 2.24522 2.24928 2.26115 2.27233 2.27880 2.29908 2.31572 2.31811 2.32579 2.33424 2.34806 2.36754 2.39359 2.40143 2.40753 2.42918 2.44689 2.45702 2.47072 2.47475 2.50425 2.52509 2.52814 2.54087 2.55011 2.57169 2.57763 2.59554 2.60299 2.61486 2.62185 2.63587 2.66956 2.68818 2.69942 2.71041 2.71763 2.73378 2.74783 2.75750 2.76358 2.78610 2.79192 2.80014 2.80818 2.81438 2.82115 2.83811 2.84243 2.85090 2.86352 2.86689 2.86988 2.89189 2.90460 2.92040 2.93364 2.94222 2.94831 2.97950 2.99905 3.02031 3.04962 3.07930 3.09096 3.11253 3.12159 3.12504 3.15165 3.16261 3.18644 3.21821 3.23857 3.26103 3.26581 3.31048 3.36830 3.38954 3.44045 3.52401 3.53582 3.56172 3.57846 3.65980 3.67714 3.71159 3.76745 3.79958 3.80621 3.82654 3.84932 3.85937 3.87005 3.95103 4.00621 4.05790 4.08060 4.09455 4.11500 4.15103 4.16742 4.17737 4.18677 4.19799 4.31355 4.33984 4.35634 4.39608 4.47100 4.57677 4.64402 4.80975 4.82759 5.08950 5.20519 5.44289 5.47853 5.66024 6.76299 7.59245 7.60495 7.72752 9.77717 9.84494 23.51514 23.77230 23.78603 23.88035 23.88324 23.90168 23.92737 23.94477 23.95304 23.96239 24.03362 24.06761 24.15457 25.84215 25.97123 26.11074 26.32611 26.61891 26.79977 35.48300 35.54192 35.68075 48.02508 49.98770 215.76999 215.85188 289.78981 289.80309 289.945551020 .83666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.109848 0.236705 0.406194 -0.069234 0.207188 -0.213086 -0.236843 0.415327 -0.525212 0.061219 -0.869531 -0.326581 0.715463 -0.478142 -0.638474 -0.128948 -1.159984 -0.191631 0.466335 -0.014538 0.217884 0.217210 0.238607 0.224803 0.224812 0.192576 0.202790 0.182371 0.195751 0.182340 0.201822 0.172655 -0.00000 -2.6398 -1.2169 1.6580 3.3464 -165.9059 -159.5456 -134.6899 -11.5447 0.5926 2.9447 -12.5254 -6.1652 18.6906 -11.5447 0.5926 2.9447 -170.1189 -59.0179 -15.2287 -78.0219 -18.9064 5.1013 -34.0099 0.0262 5.4709 -13.4378 -6560.2249 -3534.4412 -1234.0220 -119.0029 64.5133 78.3602 -71.8645 12.2063 7.8677 -1688.7639 -1162.0630 -751.9022 -42.8043 -19.6005 28.9334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-04T00:00:00.000 0 Wavefunction bromuconazole_trans CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9230409 RMSD=4.925e-09 Dipole=0.211188,-0.7661499,1.0496504 Quadrupole=-0.8476721,-7.9374315,8.7851035,5.0921298,-4.6319512,10.5469684 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -0.1337176222 -4.1142028355 1.5138882496 0 1.0813957649 1.5070285076 2.2114628691 0 3.8886727188 2.8721222353 -2.1792340391 0 -1.4143679034 -0.9640688147 -0.7982929485 0 -2.3158654298 1.7607910945 -0.2944390885 0 -3.2787358271 1.4772035224 -1.2124552408 0 -2.3869282865 3.5148907314 -1.6059827191 0 -0.8140087055 -0.1687004425 0.2462443811 0 -0.4433757878 -1.1852105488 1.3743098958 0 -1.0736593729 -2.4869298604 0.8787504325 0 -1.9117069551 0.805901951 0.7259771073 0 -1.0223294944 -2.3302139887 -0.6319994937 0 0.3974236837 0.5858615924 -0.3173024574 0 1.2755283369 1.3544217483 0.4587180898 0 0.6352211241 0.5644254762 -1.6958304312 0 2.3445277388 2.0539327263 -0.0942673412 0 1.6927321905 1.2512450686 -2.2815555069 0 -1.7957210871 2.9763386683 -0.5499244004 0 2.5397413577 1.9906056935 -1.4674038973 0 -3.2843641034 2.5580327568 -1.9723271644 0 -0.8271671518 -0.8832408098 2.3477900682 0 0.6379432493 -1.2901942716 1.4502794239 0 -2.098838079 -2.6057530074 1.222351742 0 -1.563242062 1.3724857707 1.5870838544 0 -2.7889147026 0.2288623067 1.0159341368 0 -0.0108070573 -2.500334069 -1.0206591149 0 -1.7351113877 -2.9528033855 -1.1716225867 0 -0.0347998384 -0.0056521176 -2.3245302374 0 3.0046595678 2.6345632119 0.5355780048 0 1.8467915804 1.2125793815 -3.3522043372 0 -1.0081848806 3.4110789444 0.0457074461 0 -3.9585710317 2.6627617024 -2.8087449878 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1337,-4.1142,1.5139;1.0814,1.507,2.2115;3.8887,2.8721,-2.1792;-1.4144,-.9641,-.7983;-2.3159,1.7608,-.2944;-3.2787,1.4772,-1.2125;-2.3869,3.5149,-1.606;-.814,-.1687,.2462;-.4434,-1.1852,1.3743;-1.0737,-2.4869,.8788;-1.9117,.8059,.726;-1.0223,-2.3302,-.632;.3974,.5859,-.3173;1.2755,1.3544,.4587;.6352,.5644,-1.6958;2.3445,2.0539,-.0943;1.6927,1.2512,-2.2816;-1.7957,2.9763,-.5499;2.5397,1.9906,-1.4674;-3.2844,2.558,-1.9723;-.8272,-.8832,2.3478;.6379,-1.2902,1.4503;-2.0988,-2.6058,1.2224;-1.5632,1.3725,1.5871;-2.7889,.2289,1.0159;-.0108,-2.5003,-1.0207;-1.7351,-2.9528,-1.1716;-.0348,-.0057,-2.3245;3.0047,2.6346,.5356;1.8468,1.2126,-3.3522;-1.0082,3.4111,.0457;-3.9586,2.6628,-2.8087; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bromuconazole_trans CONF7 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 2253.3143405709 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 -0.0439362395 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.793216 0.000000 8.867216 5.387254 0.000000 4.112127 4.625342 6.689215 0.000000 6.522835 4.229104 6.579043 2.914005 0.000000 6.970503 5.543902 7.365610 3.099550 1.360255 0.000000 8.544801 5.534769 6.334425 4.653957 2.191361 2.258839 0.000000 4.199608 3.203546 6.102849 1.443641 2.504166 3.303284 4.412898 0.000000 2.948621 3.205293 6.917822 2.389965 3.869091 4.671089 5.894955 1.563072 0.000000 1.983660 4.729914 7.918046 2.290778 4.578491 4.994983 6.627249 2.416955 1.528826 0.000000 5.290509 3.414222 6.808371 2.388209 1.454787 2.465144 3.605897 1.544323 2.557511 3.401236 0.000000 2.928665 5.218752 7.319575 1.430979 4.303894 4.463712 6.080791 2.342403 2.381491 1.519724 3.531333 0.000000 5.072078 2.776872 4.569748 2.432329 2.956843 3.887150 4.241760 1.534444 2.589439 3.610634 2.543410 3.258563 0.000000 5.745016 1.770054 4.011325 3.767097 3.691949 4.852754 4.726966 2.594458 3.200417 4.522288 3.245115 4.477316 1.401414 0.000000 5.725655 4.044071 4.017971 2.709739 3.479095 4.047947 4.224536 2.531678 3.694639 4.342754 3.522826 3.501164 1.399052 2.382471 0.000000 6.839135 2.685330 2.720460 4.871682 4.673892 5.762296 5.177486 3.877164 4.518979 5.766299 4.510645 5.553884 2.448712 1.392073 2.775854 0.000000 6.821242 4.541627 2.731276 4.094112 4.503013 5.090140 4.714246 3.832723 4.885143 5.622669 4.715460 4.787426 2.445169 2.773771 1.390369 2.419375 0.000000 7.569502 4.249933 5.914207 3.966602 1.346618 2.210359 1.324697 3.389530 4.780168 5.692960 2.520352 5.363243 3.252442 3.616704 3.611081 4.266159 4.259554 0.000000 7.300971 3.986813 1.761644 4.981244 5.000558 5.846645 5.158946 4.341294 5.201936 6.213649 5.101944 5.661778 2.808125 2.390170 2.390265 1.388389 1.388136 4.539788 0.000000 8.160821 6.137472 7.182891 4.156975 2.094968 1.321222 1.362049 4.296486 5.769148 6.202218 3.497856 5.550517 4.492675 5.305778 4.406140 5.955304 5.155076 2.101016 5.873425 0.000000 3.408134 3.061794 7.538955 3.201433 4.023494 4.925163 6.116268 2.219738 1.089103 2.188756 2.580641 3.318277 3.280336 3.605143 4.537090 4.964905 5.686542 4.922520 5.843866 6.045130 0.000000 2.928230 2.932662 6.408236 3.061767 4.591028 5.485346 6.448211 2.194451 1.089056 2.165272 3.379194 2.859026 2.588780 2.895462 3.652072 4.059709 4.636603 5.303474 4.784701 6.473607 1.765697 0.000000 2.494416 5.292183 8.799329 2.691957 4.627576 4.898059 6.748685 2.922806 2.186684 1.087737 3.452650 2.161807 4.334543 5.258562 5.103028 6.571884 6.444362 5.864520 7.062416 6.186770 2.418844 3.045097 0.000000 5.670331 2.720673 6.793926 3.342405 2.063335 3.285012 3.932433 2.175881 2.800211 3.954304 1.088095 4.350506 2.844235 3.054857 4.032831 4.308361 5.057908 2.682013 5.152324 4.127613 2.491743 3.457426 4.030667 0.000000 5.114709 4.247623 7.860413 2.569802 2.070666 2.600769 4.223035 2.156556 2.762171 3.215035 1.089286 3.519287 3.472423 4.254065 4.380751 5.560185 5.657196 3.314660 6.137205 3.821022 2.618982 3.773532 2.924698 1.770977 0.000000 3.007260 5.262934 6.738807 2.092735 4.898763 5.151403 6.493958 2.772489 2.766323 2.176601 4.194682 1.096893 3.191546 4.324622 3.204054 5.210293 4.308857 5.779399 5.183958 6.099912 3.824642 2.826810 3.066282 4.920276 4.394782 0.000000 3.335458 6.266425 8.159166 2.048735 4.829565 4.691418 6.514952 3.257300 3.357788 2.204220 4.214254 1.089435 4.218971 5.502195 4.273660 6.547637 5.536794 5.961955 6.542106 5.780193 4.182549 3.907688 2.446192 5.133043 4.002362 1.789062 0.000000 5.623471 4.910125 4.867888 2.269619 3.527726 3.736133 4.294536 2.691214 3.903807 4.182939 3.672464 3.040306 2.136743 3.363515 1.081286 3.857092 2.136821 3.891316 3.368675 4.154058 4.819604 4.043738 4.858102 4.419969 4.335764 2.814977 3.592486 0.000000 7.506820 2.789062 2.864981 5.852962 5.455309 6.623908 5.867749 4.745970 5.213741 6.555924 5.248896 6.498376 3.423779 2.152804 3.857317 1.081486 3.401612 4.933435 2.154708 6.771061 5.508353 4.673515 7.346990 4.854300 6.291553 6.154842 7.523206 4.938549 0.000000 7.481703 5.623782 2.880837 4.679254 5.194052 5.560538 5.125847 4.683655 5.773578 6.333749 5.560869 5.308743 3.421121 3.856111 2.152111 3.401436 1.082367 4.922552 2.153596 5.481155 6.635695 5.548787 7.146623 6.004204 6.445006 4.761565 5.910616 2.465885 4.298552 0.000000 7.716872 3.561215 5.405558 4.474286 2.132880 3.237012 2.154017 3.590646 4.817683 5.956908 2.840082 5.781170 3.176376 3.100929 3.719835 3.619685 4.168452 1.078884 4.110357 3.159295 4.875811 5.175377 6.227061 2.615300 3.773439 6.089064 6.519917 4.270779 4.116536 4.952787 0.000000 8.901793 7.206904 7.875237 4.865058 3.135884 2.101396 2.154721 5.219043 6.682921 6.959861 4.486852 6.187854 5.430975 6.307445 5.171510 6.889711 5.848721 3.143011 6.669262 1.079406 6.997834 7.408987 6.889528 5.169693 4.681894 6.740894 6.257676 4.769788 7.724757 6.008378 4.172847 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:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3875,-.9539,-.2556;.6415,-1.0157,2.6196;4.2196,-2.9887,-.8914;-.9891,1.2032,-1.0968;1.0317,2.6037,.4672;.9057,3.5761,-.4756;3.0854,3.1837,-.0312;-.5416,.6782,.1713;-1.7959,-.0169,.7933;-2.914,.3717,-.1743;-.1181,1.9005,1.0147;-2.1784,.5149,-1.4964;.6356,-.279,-.0578;1.2287,-1.0512,.9501;1.2055,-.3687,-1.3324;2.319,-1.8828,.7104;2.2944,-1.1884,-1.6071;2.3372,2.3833,.7134;2.8394,-1.9406,-.5755;2.1615,3.8913,-.7389;-1.9938,.317,1.8109;-1.6629,-1.0977,.8075;-3.3954,1.3061,.1056;.1367,1.5911,2.0263;-.9522,2.5996,1.0602;-1.9404,-.4627,-1.9331;-2.6936,1.1324,-2.2313;.7816,.2278,-2.1284;2.7495,-2.4676,1.5118;2.7101,-1.233,-2.6054;2.681,1.6474,1.4235;2.4185,4.657,-1.455; 0.2814284 0.1467615 0.1174179 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= 2.45D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.06D-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= 558 558 558 558 558 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92304091587 -4236.92304091563 0.000000000244 -4236.92304092 2 4.228528009127e+03 -1.457313085742e+04 3.854416825143e+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 5.0109 247.43 0.0030 0.000 92 95 0.10469 93 95 0.35209 93 96 -0.16857 94 95 0.26390 94 96 0.50084 -4236.73889467 2 Singlet-A 5.4806 226.22 0.1326 0.000 92 96 -0.10226 93 95 -0.15697 93 96 -0.22146 94 95 0.56276 94 96 -0.28757 3 Singlet-A 5.6581 219.13 0.0031 0.000 91 95 0.16362 91 97 -0.13652 92 95 0.42619 93 95 -0.17826 94 97 0.32661 94 98 -0.30615 4 Singlet-A 5.6758 218.44 0.0045 0.000 92 95 0.43349 93 95 -0.12435 93 96 0.11687 94 97 -0.26034 94 98 0.41922 94 99 0.10039 5 Singlet-A 5.7097 217.15 0.0074 0.000 91 96 0.16947 91 97 0.11757 92 95 0.14163 92 96 0.58981 93 96 -0.24283 6 Singlet-A 5.7225 216.66 0.0058 0.000 89 97 -0.12568 90 97 0.10317 91 95 0.13583 91 97 -0.27374 92 95 -0.15343 92 96 0.13074 93 96 -0.14361 94 97 0.34674 94 98 0.38057 94 99 0.11257 7 Singlet-A 5.7781 214.57 0.0068 0.000 90 97 0.21323 91 95 -0.25994 91 96 0.16542 91 97 0.39013 92 96 -0.13995 94 97 0.32227 94 98 0.13958 8 Singlet-A 5.8781 210.93 0.0135 0.000 90 95 -0.24328 90 96 0.18908 90 97 0.50120 93 97 0.14218 94 97 -0.24665 94 99 -0.11415 9 Singlet-A 5.9497 208.39 0.0125 0.000 89 95 -0.26181 91 95 0.53350 91 96 0.14815 91 97 0.22288 93 95 0.12429 93 97 -0.10550 93 98 0.10468 10 Singlet-A 5.9720 207.61 0.0559 0.000 89 96 0.15116 90 97 0.11260 91 96 -0.32236 92 98 0.11776 93 95 0.17910 93 97 -0.19003 93 98 0.42717 93 99 0.10510 94 96 -0.12523 PT47873.700S Sun Jul 4 23:16:04 2021 -482.82468 -101.56802 -101.56451 -62.47761 -56.29784 -56.29410 -56.29406 -19.14539 -14.40731 -14.34545 -14.31430 -10.26502 -10.25768 -10.25220 -10.24264 -10.23826 -10.22996 -10.22690 -10.22336 -10.21081 -10.20337 -10.19546 -10.19404 -10.19066 -9.48297 -9.47906 -8.68715 -7.24744 -7.24361 -7.23786 -7.23742 -7.23395 -7.23356 -6.51811 -6.50582 -6.50568 -2.62905 -2.62560 -2.62549 -2.61574 -2.61573 -1.08992 -1.06515 -0.92109 -0.91392 -0.88528 -0.85618 -0.84013 -0.83472 -0.80141 -0.76271 -0.74880 -0.74264 -0.70731 -0.64270 -0.63296 -0.62697 -0.61015 -0.60500 -0.58496 -0.55167 -0.53091 -0.51437 -0.50721 -0.48957 -0.48480 -0.47673 -0.46502 -0.45646 -0.44677 -0.43746 -0.43627 -0.42675 -0.41746 -0.41248 -0.40439 -0.38796 -0.38414 -0.37197 -0.36699 -0.35863 -0.35093 -0.34076 -0.33268 -0.33146 -0.32584 -0.30504 -0.29509 -0.29181 -0.28760 -0.28181 -0.27436 -0.27114 -0.25885 -0.03989 -0.03804 -0.02708 -0.01312 -0.01099 0.00071 0.00839 0.01314 0.01893 0.02244 0.02891 0.03263 0.03641 0.03804 0.04118 0.04676 0.05249 0.05777 0.06086 0.06193 0.06417 0.06564 0.06804 0.07343 0.07679 0.07994 0.08470 0.09156 0.09571 0.09739 0.10220 0.10540 0.10700 0.11079 0.11454 0.11679 0.12287 0.12560 0.12836 0.13244 0.13411 0.13974 0.14186 0.14516 0.14796 0.15289 0.15631 0.16281 0.16547 0.16815 0.17297 0.17453 0.17791 0.18095 0.18184 0.18756 0.19072 0.19519 0.19750 0.20090 0.20519 0.20790 0.21123 0.21207 0.21333 0.21632 0.22023 0.22131 0.22693 0.22913 0.23197 0.23841 0.23991 0.24422 0.25052 0.25117 0.25477 0.25621 0.25696 0.26260 0.26472 0.26660 0.27143 0.27745 0.27779 0.28152 0.28293 0.29070 0.29834 0.29943 0.30267 0.30746 0.31381 0.31637 0.32113 0.32530 0.33028 0.33425 0.33773 0.34522 0.34948 0.35732 0.36572 0.37089 0.38150 0.38724 0.39183 0.39929 0.40978 0.41176 0.41857 0.42626 0.43255 0.43643 0.44614 0.45436 0.45605 0.46026 0.46971 0.47057 0.47572 0.48707 0.49138 0.49746 0.51004 0.51283 0.52526 0.53001 0.53845 0.54487 0.55525 0.56263 0.56982 0.57894 0.58283 0.58815 0.59553 0.60300 0.60502 0.61646 0.62246 0.63318 0.63583 0.63729 0.64029 0.64481 0.65694 0.66004 0.66865 0.67051 0.67765 0.68828 0.69501 0.69648 0.70099 0.70700 0.70970 0.71274 0.71779 0.72585 0.73068 0.74115 0.74466 0.75155 0.75338 0.75846 0.77152 0.77563 0.79041 0.79538 0.79736 0.81162 0.82426 0.84158 0.85341 0.85656 0.85819 0.86158 0.86498 0.87222 0.87374 0.88260 0.89142 0.89458 0.89752 0.90780 0.90823 0.92154 0.93004 0.93360 0.93861 0.94715 0.95195 0.95455 0.96259 0.97311 0.97532 0.98722 0.98790 1.00683 1.01316 1.01718 1.03022 1.04959 1.05668 1.05734 1.06860 1.10641 1.10778 1.12123 1.12684 1.14337 1.15628 1.17015 1.18347 1.19586 1.20463 1.22385 1.22695 1.23966 1.25787 1.26209 1.27373 1.28471 1.30200 1.31616 1.32512 1.32872 1.34399 1.35282 1.35671 1.37630 1.38327 1.40569 1.42974 1.45833 1.47393 1.49423 1.50937 1.51946 1.52912 1.54437 1.54778 1.56243 1.56637 1.56966 1.58070 1.58861 1.59094 1.60205 1.61764 1.62248 1.63792 1.65243 1.66772 1.68158 1.68538 1.69186 1.69715 1.71869 1.72119 1.74014 1.74416 1.74533 1.75827 1.76534 1.77953 1.78572 1.79479 1.79877 1.81336 1.82234 1.83422 1.85152 1.86238 1.87475 1.88543 1.89079 1.91142 1.92518 1.93985 1.94157 1.96199 1.96997 1.97273 1.98547 1.99495 1.99832 2.01945 2.03572 2.04752 2.06328 2.06645 2.07411 2.09892 2.12508 2.13570 2.14110 2.15996 2.17858 2.19741 2.21736 2.22485 2.24522 2.24928 2.26115 2.27233 2.27880 2.29908 2.31572 2.31811 2.32579 2.33424 2.34806 2.36754 2.39359 2.40143 2.40753 2.42918 2.44689 2.45702 2.47072 2.47475 2.50425 2.52509 2.52814 2.54087 2.55011 2.57169 2.57763 2.59554 2.60299 2.61486 2.62185 2.63587 2.66956 2.68818 2.69942 2.71041 2.71763 2.73378 2.74783 2.75750 2.76358 2.78610 2.79192 2.80014 2.80818 2.81438 2.82115 2.83811 2.84243 2.85090 2.86352 2.86689 2.86988 2.89189 2.90460 2.92040 2.93364 2.94222 2.94831 2.97950 2.99905 3.02031 3.04962 3.07930 3.09096 3.11253 3.12159 3.12504 3.15165 3.16261 3.18644 3.21821 3.23857 3.26103 3.26581 3.31048 3.36830 3.38954 3.44045 3.52401 3.53582 3.56172 3.57846 3.65980 3.67714 3.71159 3.76745 3.79958 3.80621 3.82654 3.84932 3.85937 3.87005 3.95103 4.00621 4.05790 4.08060 4.09455 4.11500 4.15103 4.16742 4.17737 4.18677 4.19799 4.31355 4.33984 4.35634 4.39608 4.47100 4.57677 4.64402 4.80975 4.82759 5.08950 5.20519 5.44289 5.47853 5.66024 6.76299 7.59245 7.60495 7.72752 9.77717 9.84494 23.51514 23.77230 23.78603 23.88035 23.88324 23.90168 23.92737 23.94477 23.95304 23.96239 24.03362 24.06761 24.15457 25.84215 25.97123 26.11074 26.32611 26.61891 26.79977 35.48300 35.54192 35.68075 48.02508 49.98770 215.76999 215.85188 289.78981 289.80309 289.945551020 .83666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.109848 0.236705 0.406194 -0.069234 0.207188 -0.213086 -0.236843 0.415328 -0.525212 0.061219 -0.869531 -0.326581 0.715463 -0.478142 -0.638474 -0.128948 -1.159984 -0.191632 0.466335 -0.014538 0.217884 0.217210 0.238607 0.224803 0.224812 0.192576 0.202790 0.182371 0.195751 0.182340 0.201822 0.172655 -0.00000 -2.6398 -1.2169 1.6580 3.3464 -165.9059 -159.5456 -134.6899 -11.5447 0.5926 2.9447 -12.5255 -6.1652 18.6906 -11.5447 0.5926 2.9447 -170.1189 -59.0179 -15.2287 -78.0219 -18.9064 5.1013 -34.0099 0.0262 5.4709 -13.4378 -6560.2248 -3534.4411 -1234.0221 -119.0029 64.5133 78.3602 -71.8645 12.2063 7.8677 -1688.7638 -1162.0630 -751.9022 -42.8043 -19.6005 28.9334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-04T00:00:00.000 0 Electronic spectrum bromuconazole_trans CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9230409 RMSD=3.288e-09 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -0.1337176222 -4.1142028355 1.5138882496 0 1.0813957649 1.5070285076 2.2114628691 0 3.8886727188 2.8721222353 -2.1792340391 0 -1.4143679034 -0.9640688147 -0.7982929485 0 -2.3158654298 1.7607910945 -0.2944390885 0 -3.2787358271 1.4772035224 -1.2124552408 0 -2.3869282865 3.5148907314 -1.6059827191 0 -0.8140087055 -0.1687004425 0.2462443811 0 -0.4433757878 -1.1852105488 1.3743098958 0 -1.0736593729 -2.4869298604 0.8787504325 0 -1.9117069551 0.805901951 0.7259771073 0 -1.0223294944 -2.3302139887 -0.6319994937 0 0.3974236837 0.5858615924 -0.3173024574 0 1.2755283369 1.3544217483 0.4587180898 0 0.6352211241 0.5644254762 -1.6958304312 0 2.3445277388 2.0539327263 -0.0942673412 0 1.6927321905 1.2512450686 -2.2815555069 0 -1.7957210871 2.9763386683 -0.5499244004 0 2.5397413577 1.9906056935 -1.4674038973 0 -3.2843641034 2.5580327568 -1.9723271644 0 -0.8271671518 -0.8832408098 2.3477900682 0 0.6379432493 -1.2901942716 1.4502794239 0 -2.098838079 -2.6057530074 1.222351742 0 -1.563242062 1.3724857707 1.5870838544 0 -2.7889147026 0.2288623067 1.0159341368 0 -0.0108070573 -2.500334069 -1.0206591149 0 -1.7351113877 -2.9528033855 -1.1716225867 0 -0.0347998384 -0.0056521176 -2.3245302374 0 3.0046595678 2.6345632119 0.5355780048 0 1.8467915804 1.2125793815 -3.3522043372 0 -1.0081848806 3.4110789444 0.0457074461 0 -3.9585710317 2.6627617024 -2.8087449878 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1337,-4.1142,1.5139;1.0814,1.507,2.2115;3.8887,2.8721,-2.1792;-1.4144,-.9641,-.7983;-2.3159,1.7608,-.2944;-3.2787,1.4772,-1.2125;-2.3869,3.5149,-1.606;-.814,-.1687,.2462;-.4434,-1.1852,1.3743;-1.0737,-2.4869,.8788;-1.9117,.8059,.726;-1.0223,-2.3302,-.632;.3974,.5859,-.3173;1.2755,1.3544,.4587;.6352,.5644,-1.6958;2.3445,2.0539,-.0943;1.6927,1.2512,-2.2816;-1.7957,2.9763,-.5499;2.5397,1.9906,-1.4674;-3.2844,2.558,-1.9723;-.8272,-.8832,2.3478;.6379,-1.2902,1.4503;-2.0988,-2.6058,1.2224;-1.5632,1.3725,1.5871;-2.7889,.2289,1.0159;-.0108,-2.5003,-1.0207;-1.7351,-2.9528,-1.1716;-.0348,-.0057,-2.3245;3.0047,2.6346,.5356;1.8468,1.2126,-3.3522;-1.0082,3.4111,.0457;-3.9586,2.6628,-2.8087; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/octanol/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bromuconazole_trans CONF7 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 2253.3143405709 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 -0.0439362395 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.793216 0.000000 8.867216 5.387254 0.000000 4.112127 4.625342 6.689215 0.000000 6.522835 4.229104 6.579043 2.914005 0.000000 6.970503 5.543902 7.365610 3.099550 1.360255 0.000000 8.544801 5.534769 6.334425 4.653957 2.191361 2.258839 0.000000 4.199608 3.203546 6.102849 1.443641 2.504166 3.303284 4.412898 0.000000 2.948621 3.205293 6.917822 2.389965 3.869091 4.671089 5.894955 1.563072 0.000000 1.983660 4.729914 7.918046 2.290778 4.578491 4.994983 6.627249 2.416955 1.528826 0.000000 5.290509 3.414222 6.808371 2.388209 1.454787 2.465144 3.605897 1.544323 2.557511 3.401236 0.000000 2.928665 5.218752 7.319575 1.430979 4.303894 4.463712 6.080791 2.342403 2.381491 1.519724 3.531333 0.000000 5.072078 2.776872 4.569748 2.432329 2.956843 3.887150 4.241760 1.534444 2.589439 3.610634 2.543410 3.258563 0.000000 5.745016 1.770054 4.011325 3.767097 3.691949 4.852754 4.726966 2.594458 3.200417 4.522288 3.245115 4.477316 1.401414 0.000000 5.725655 4.044071 4.017971 2.709739 3.479095 4.047947 4.224536 2.531678 3.694639 4.342754 3.522826 3.501164 1.399052 2.382471 0.000000 6.839135 2.685330 2.720460 4.871682 4.673892 5.762296 5.177486 3.877164 4.518979 5.766299 4.510645 5.553884 2.448712 1.392073 2.775854 0.000000 6.821242 4.541627 2.731276 4.094112 4.503013 5.090140 4.714246 3.832723 4.885143 5.622669 4.715460 4.787426 2.445169 2.773771 1.390369 2.419375 0.000000 7.569502 4.249933 5.914207 3.966602 1.346618 2.210359 1.324697 3.389530 4.780168 5.692960 2.520352 5.363243 3.252442 3.616704 3.611081 4.266159 4.259554 0.000000 7.300971 3.986813 1.761644 4.981244 5.000558 5.846645 5.158946 4.341294 5.201936 6.213649 5.101944 5.661778 2.808125 2.390170 2.390265 1.388389 1.388136 4.539788 0.000000 8.160821 6.137472 7.182891 4.156975 2.094968 1.321222 1.362049 4.296486 5.769148 6.202218 3.497856 5.550517 4.492675 5.305778 4.406140 5.955304 5.155076 2.101016 5.873425 0.000000 3.408134 3.061794 7.538955 3.201433 4.023494 4.925163 6.116268 2.219738 1.089103 2.188756 2.580641 3.318277 3.280336 3.605143 4.537090 4.964905 5.686542 4.922520 5.843866 6.045130 0.000000 2.928230 2.932662 6.408236 3.061767 4.591028 5.485346 6.448211 2.194451 1.089056 2.165272 3.379194 2.859026 2.588780 2.895462 3.652072 4.059709 4.636603 5.303474 4.784701 6.473607 1.765697 0.000000 2.494416 5.292183 8.799329 2.691957 4.627576 4.898059 6.748685 2.922806 2.186684 1.087737 3.452650 2.161807 4.334543 5.258562 5.103028 6.571884 6.444362 5.864520 7.062416 6.186770 2.418844 3.045097 0.000000 5.670331 2.720673 6.793926 3.342405 2.063335 3.285012 3.932433 2.175881 2.800211 3.954304 1.088095 4.350506 2.844235 3.054857 4.032831 4.308361 5.057908 2.682013 5.152324 4.127613 2.491743 3.457426 4.030667 0.000000 5.114709 4.247623 7.860413 2.569802 2.070666 2.600769 4.223035 2.156556 2.762171 3.215035 1.089286 3.519287 3.472423 4.254065 4.380751 5.560185 5.657196 3.314660 6.137205 3.821022 2.618982 3.773532 2.924698 1.770977 0.000000 3.007260 5.262934 6.738807 2.092735 4.898763 5.151403 6.493958 2.772489 2.766323 2.176601 4.194682 1.096893 3.191546 4.324622 3.204054 5.210293 4.308857 5.779399 5.183958 6.099912 3.824642 2.826810 3.066282 4.920276 4.394782 0.000000 3.335458 6.266425 8.159166 2.048735 4.829565 4.691418 6.514952 3.257300 3.357788 2.204220 4.214254 1.089435 4.218971 5.502195 4.273660 6.547637 5.536794 5.961955 6.542106 5.780193 4.182549 3.907688 2.446192 5.133043 4.002362 1.789062 0.000000 5.623471 4.910125 4.867888 2.269619 3.527726 3.736133 4.294536 2.691214 3.903807 4.182939 3.672464 3.040306 2.136743 3.363515 1.081286 3.857092 2.136821 3.891316 3.368675 4.154058 4.819604 4.043738 4.858102 4.419969 4.335764 2.814977 3.592486 0.000000 7.506820 2.789062 2.864981 5.852962 5.455309 6.623908 5.867749 4.745970 5.213741 6.555924 5.248896 6.498376 3.423779 2.152804 3.857317 1.081486 3.401612 4.933435 2.154708 6.771061 5.508353 4.673515 7.346990 4.854300 6.291553 6.154842 7.523206 4.938549 0.000000 7.481703 5.623782 2.880837 4.679254 5.194052 5.560538 5.125847 4.683655 5.773578 6.333749 5.560869 5.308743 3.421121 3.856111 2.152111 3.401436 1.082367 4.922552 2.153596 5.481155 6.635695 5.548787 7.146623 6.004204 6.445006 4.761565 5.910616 2.465885 4.298552 0.000000 7.716872 3.561215 5.405558 4.474286 2.132880 3.237012 2.154017 3.590646 4.817683 5.956908 2.840082 5.781170 3.176376 3.100929 3.719835 3.619685 4.168452 1.078884 4.110357 3.159295 4.875811 5.175377 6.227061 2.615300 3.773439 6.089064 6.519917 4.270779 4.116536 4.952787 0.000000 8.901793 7.206904 7.875237 4.865058 3.135884 2.101396 2.154721 5.219043 6.682921 6.959861 4.486852 6.187854 5.430975 6.307445 5.171510 6.889711 5.848721 3.143011 6.669262 1.079406 6.997834 7.408987 6.889528 5.169693 4.681894 6.740894 6.257676 4.769788 7.724757 6.008378 4.172847 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:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3875,-.9539,-.2556;.6415,-1.0157,2.6196;4.2196,-2.9887,-.8914;-.9891,1.2032,-1.0968;1.0317,2.6037,.4672;.9057,3.5761,-.4756;3.0854,3.1837,-.0312;-.5416,.6782,.1713;-1.7959,-.0169,.7933;-2.914,.3717,-.1743;-.1181,1.9005,1.0147;-2.1784,.5149,-1.4964;.6356,-.279,-.0578;1.2287,-1.0512,.9501;1.2055,-.3687,-1.3324;2.319,-1.8828,.7104;2.2944,-1.1884,-1.6071;2.3372,2.3833,.7134;2.8394,-1.9406,-.5755;2.1615,3.8913,-.7389;-1.9938,.317,1.8109;-1.6629,-1.0977,.8075;-3.3954,1.3061,.1056;.1367,1.5911,2.0263;-.9522,2.5996,1.0602;-1.9404,-.4627,-1.9331;-2.6936,1.1324,-2.2313;.7816,.2278,-2.1284;2.7495,-2.4676,1.5118;2.7101,-1.233,-2.6054;2.681,1.6474,1.4235;2.4185,4.657,-1.455; 0.2814284 0.1467615 0.1174179 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= 1.37D-06 NBF= 930 NBsUse= 926 1.00D-06 EigRej= 9.87D-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 -4236.92634277881 -4236.98568786394 -0.059345085132 -4236.98556353024 0.000124333703 -4236.98610583550 -0.000542305259 -4236.98614706294 -0.000041227444 -4236.98615046694 -0.000003404006 -4236.98615098801 -0.000000521064 -4236.98615101802 -0.000000030008 -4236.98615102297 -0.000000004955 -4236.98615102335 -0.000000000375 -4236.98615102326 0.000000000087 -4236.98615102347 -0.000000000215 -4236.98615102 12 4.228279316062e+03 -1.457333710517e+04 3.854808655847e+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. PT47190.600S Mon Jul 5 00:05:25 2021 -482.82236 -101.56571 -101.56244 -62.47546 -56.29551 -56.29192 -56.29188 -19.14459 -14.40576 -14.34403 -14.31296 -10.26267 -10.25528 -10.24993 -10.24023 -10.23618 -10.22768 -10.22449 -10.22138 -10.20872 -10.20118 -10.19353 -10.19213 -10.18856 -9.48077 -9.47713 -8.68642 -7.24452 -7.24095 -7.23605 -7.23558 -7.23241 -7.23201 -6.51637 -6.50554 -6.50542 -2.62750 -2.62444 -2.62435 -2.61566 -2.61566 -1.08571 -1.06144 -0.91782 -0.91072 -0.88186 -0.85313 -0.83746 -0.83237 -0.79880 -0.76047 -0.74691 -0.74039 -0.70490 -0.64042 -0.63057 -0.62481 -0.60818 -0.60310 -0.58292 -0.54962 -0.52895 -0.51276 -0.50497 -0.48757 -0.48267 -0.47505 -0.46305 -0.45454 -0.44468 -0.43615 -0.43472 -0.42508 -0.41577 -0.41093 -0.40255 -0.38632 -0.38237 -0.37108 -0.36494 -0.35727 -0.34983 -0.33994 -0.33193 -0.33028 -0.32476 -0.30421 -0.29431 -0.29120 -0.28753 -0.28131 -0.27331 -0.27035 -0.25788 -0.04061 -0.03843 -0.02594 -0.01448 -0.01055 -0.00046 0.00752 0.01201 0.01782 0.02085 0.02803 0.03130 0.03521 0.03622 0.03982 0.04443 0.05097 0.05669 0.05918 0.06024 0.06248 0.06363 0.06632 0.07158 0.07526 0.07835 0.08259 0.08943 0.09393 0.09525 0.09974 0.10332 0.10422 0.10781 0.11128 0.11419 0.11956 0.12204 0.12463 0.13067 0.13146 0.13644 0.13727 0.14085 0.14297 0.14848 0.15193 0.15865 0.15985 0.16237 0.16697 0.16867 0.17093 0.17528 0.17612 0.18052 0.18512 0.18728 0.18994 0.19335 0.19748 0.20055 0.20335 0.20455 0.20672 0.20989 0.21198 0.21338 0.21897 0.22091 0.22315 0.22870 0.23095 0.23492 0.23990 0.24168 0.24352 0.24585 0.24758 0.25025 0.25563 0.25757 0.26005 0.26243 0.26619 0.26734 0.27102 0.27253 0.27498 0.27715 0.28470 0.28825 0.29232 0.29476 0.29858 0.30105 0.30157 0.30655 0.30981 0.31530 0.31733 0.32265 0.32929 0.33091 0.33462 0.33792 0.34177 0.34897 0.35191 0.35560 0.35934 0.36330 0.36430 0.36820 0.37198 0.37686 0.38284 0.38896 0.39254 0.39981 0.40183 0.40495 0.40595 0.41340 0.41618 0.41920 0.42068 0.43238 0.43437 0.43963 0.44150 0.44374 0.44814 0.45616 0.45888 0.46815 0.46999 0.48089 0.48411 0.48525 0.49121 0.49414 0.50027 0.50266 0.50610 0.51168 0.51395 0.51734 0.52201 0.52405 0.53283 0.53662 0.54085 0.54957 0.55553 0.55654 0.56118 0.56421 0.56642 0.56781 0.57301 0.57764 0.58021 0.58568 0.58746 0.58972 0.59705 0.60059 0.60852 0.61431 0.61699 0.61758 0.62131 0.62251 0.62810 0.63231 0.64256 0.64642 0.64746 0.65516 0.65900 0.66293 0.66898 0.67124 0.67348 0.68731 0.69041 0.69783 0.70433 0.70746 0.71184 0.71610 0.71906 0.72287 0.72794 0.73090 0.73523 0.73893 0.74775 0.75465 0.75738 0.76376 0.76902 0.77151 0.77473 0.78189 0.78464 0.79145 0.79880 0.80250 0.80928 0.82617 0.83399 0.83953 0.84346 0.85393 0.85849 0.86536 0.86893 0.87757 0.88345 0.88962 0.89948 0.90584 0.90818 0.91122 0.91598 0.92027 0.93066 0.93528 0.94300 0.95645 0.96590 0.97189 0.97835 0.98138 0.99011 0.99102 1.00119 1.00809 1.00988 1.01283 1.02132 1.02430 1.03183 1.03469 1.04179 1.04413 1.04798 1.05353 1.06123 1.06671 1.07614 1.08651 1.09294 1.09432 1.10541 1.10607 1.11000 1.11533 1.11979 1.12659 1.13676 1.14097 1.14902 1.15134 1.15743 1.16089 1.16341 1.16610 1.17652 1.17802 1.18502 1.19689 1.20198 1.21039 1.21092 1.21940 1.22211 1.22773 1.23604 1.23838 1.24826 1.25087 1.25566 1.25722 1.26419 1.27333 1.27411 1.27934 1.28261 1.28957 1.29393 1.29915 1.30603 1.31263 1.31587 1.32357 1.32869 1.32941 1.33600 1.34289 1.35234 1.35303 1.36490 1.37138 1.37606 1.38246 1.38679 1.39515 1.39887 1.40204 1.40926 1.41362 1.41827 1.42036 1.43318 1.43806 1.44163 1.44462 1.45698 1.46563 1.47142 1.47936 1.48803 1.49531 1.50286 1.51011 1.52202 1.52513 1.53162 1.54097 1.54481 1.55386 1.55871 1.56716 1.57102 1.57347 1.58653 1.59913 1.60083 1.61143 1.61760 1.62862 1.64092 1.64395 1.64697 1.64781 1.65609 1.66141 1.67629 1.67944 1.68898 1.69427 1.70371 1.70412 1.71518 1.72717 1.73792 1.75153 1.76274 1.76776 1.77593 1.78812 1.79700 1.80305 1.81072 1.82350 1.82625 1.83912 1.84841 1.85267 1.86809 1.87111 1.88227 1.89187 1.90514 1.91337 1.92515 1.93894 1.94173 1.95328 1.96071 1.96675 1.97668 1.98473 1.99002 2.00379 2.01413 2.02752 2.03108 2.04178 2.04991 2.05873 2.06775 2.07430 2.08234 2.08521 2.10315 2.11179 2.12531 2.13427 2.14043 2.14372 2.15649 2.16097 2.16599 2.16910 2.18523 2.19327 2.20374 2.20554 2.21347 2.22084 2.23132 2.23203 2.23893 2.24509 2.25823 2.27080 2.28064 2.28448 2.28751 2.29738 2.32663 2.33594 2.34049 2.36041 2.36139 2.36934 2.39188 2.39877 2.40495 2.40837 2.42563 2.42957 2.44354 2.45218 2.46614 2.46872 2.48661 2.48937 2.50566 2.51973 2.53860 2.55370 2.56164 2.57625 2.59395 2.59828 2.62279 2.63728 2.64312 2.67271 2.68041 2.71076 2.72378 2.73852 2.76091 2.77684 2.78131 2.79569 2.79970 2.79983 2.80880 2.82418 2.83664 2.83964 2.85586 2.86466 2.86654 2.88181 2.88743 2.88940 2.89994 2.90753 2.91802 2.92529 2.92955 2.93208 2.95876 2.96673 2.97156 2.98014 2.98389 3.00109 3.00196 3.01543 3.02551 3.03250 3.04652 3.05474 3.07276 3.08957 3.09772 3.10382 3.11602 3.13157 3.13295 3.14726 3.15178 3.15936 3.16573 3.17996 3.18741 3.19885 3.20497 3.20952 3.21290 3.23157 3.24001 3.24651 3.25113 3.25659 3.27743 3.28404 3.29455 3.30137 3.30370 3.30810 3.31569 3.32458 3.34291 3.34476 3.36452 3.37639 3.38357 3.38638 3.39836 3.40597 3.42023 3.42778 3.43188 3.44308 3.45209 3.45882 3.46962 3.47309 3.48126 3.48815 3.50187 3.51117 3.51905 3.52914 3.53886 3.56561 3.57457 3.58052 3.58675 3.60181 3.61200 3.63723 3.65016 3.65432 3.65648 3.66765 3.67279 3.68728 3.69886 3.71006 3.72987 3.74315 3.75534 3.76775 3.76924 3.78629 3.79667 3.81065 3.83615 3.85060 3.86148 3.87793 3.89399 3.90433 3.90852 3.91756 3.95303 3.96052 3.98891 4.00578 4.01338 4.02636 4.04335 4.04911 4.06799 4.07105 4.07770 4.08273 4.09460 4.11509 4.13158 4.13722 4.15461 4.16415 4.17052 4.18111 4.19837 4.20086 4.21906 4.22552 4.23344 4.23414 4.26433 4.27051 4.27488 4.28108 4.29457 4.30895 4.33534 4.33702 4.34688 4.36109 4.37838 4.39174 4.40737 4.41288 4.42965 4.43720 4.44760 4.45186 4.47124 4.47913 4.49062 4.50860 4.52683 4.54229 4.55170 4.55858 4.57425 4.58540 4.59460 4.61183 4.62128 4.64628 4.65219 4.66544 4.68067 4.68665 4.73622 4.74141 4.76718 4.80058 4.81413 4.81921 4.83061 4.84974 4.88690 4.89721 4.90476 4.92444 4.94141 4.94749 4.96033 4.97385 5.01418 5.06382 5.10258 5.10911 5.13053 5.15203 5.17018 5.19524 5.20050 5.23606 5.24904 5.25726 5.26733 5.27210 5.29213 5.30140 5.37293 5.38666 5.39428 5.44329 5.46040 5.48440 5.50959 5.52496 5.53999 5.56973 5.61244 5.67172 5.71399 5.74482 5.76377 5.77647 5.78230 5.81421 5.83976 5.86148 5.88600 5.89406 5.91496 5.93601 5.96542 6.00172 6.08558 6.12059 6.15635 6.18633 6.23116 6.41707 6.44143 6.55368 6.58868 6.68359 6.98212 7.09926 7.12753 7.16352 7.18402 7.18713 7.20229 7.21397 7.21752 7.26165 7.27419 7.30155 7.30830 7.32294 7.36070 7.36933 7.38062 7.39941 7.40795 7.41496 7.42759 7.44323 7.45591 7.46799 7.48098 7.50422 7.54166 7.54310 7.57767 7.61794 7.63285 7.65690 7.66546 7.67557 7.68567 7.69782 7.72858 7.75257 7.80953 7.82523 7.84740 7.85215 7.87220 7.90336 7.94045 7.94671 7.96251 7.97941 7.99140 8.03043 8.05159 8.05574 8.11323 8.12234 8.14089 8.21122 8.26474 8.26918 8.28299 8.34245 8.38864 8.41149 8.44266 8.48495 8.59728 8.72172 8.73449 8.73843 8.83655 8.85441 8.91527 8.95575 9.07309 9.35126 10.03421 10.10706 10.19365 10.44663 10.49709 10.53031 10.55908 10.57806 10.66945 10.71347 10.79622 10.91177 10.98278 11.09271 11.28343 11.49073 12.29155 14.51493 14.58820 14.62987 14.93906 15.14706 24.03277 24.29825 24.42560 24.47932 24.49906 24.51375 24.92153 24.95050 24.98285 25.14896 25.33693 25.39717 25.77334 26.04369 26.26238 26.89339 27.25548 28.16662 28.53615 36.18333 36.21899 36.33218 48.21900 50.33579 216.04590 216.14013 289.86625 289.90260 290.356851021 .07798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.094997 -0.776885 -0.410200 -0.725574 -0.368652 -0.612548 -0.928867 0.865166 -0.036802 -0.010682 -0.335511 -0.033875 1.213765 0.336660 -0.413738 -0.654232 -0.797258 0.350561 0.714741 0.513650 0.157880 0.181221 0.179162 0.180415 0.180901 0.192921 0.166012 0.190302 0.169721 0.168708 0.241397 0.196637 -0.00000 -2.5474 -1.1208 1.6216 3.2210 -165.7746 -158.8770 -134.4828 -11.4384 0.5869 2.8411 -12.7298 -5.8322 18.5620 -11.4384 0.5869 2.8411 -166.3567 -58.2842 -14.9825 -77.4427 -16.5275 5.6780 -33.9348 0.1093 5.3862 -13.1149 -6558.3259 -3523.8283 -1234.2566 -118.5115 63.7561 78.6793 -71.0845 12.6928 8.1514 -1688.2774 -1160.5328 -749.9563 -43.0385 -19.0616 28.9158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-05T00:00:00.000 0 Single Point bromuconazole_trans CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.986151 RMSD=5.656e-09 Dipole=0.1832294,-0.7314793,1.0184803 Quadrupole=-0.6607196,-8.0485741,8.7092937,4.9748633,-4.4963026,10.5302233 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -0.1337176222 -4.1142028355 1.5138882496 0 1.0813957649 1.5070285076 2.2114628691 0 3.8886727188 2.8721222353 -2.1792340391 0 -1.4143679034 -0.9640688147 -0.7982929485 0 -2.3158654298 1.7607910945 -0.2944390885 0 -3.2787358271 1.4772035224 -1.2124552408 0 -2.3869282865 3.5148907314 -1.6059827191 0 -0.8140087055 -0.1687004425 0.2462443811 0 -0.4433757878 -1.1852105488 1.3743098958 0 -1.0736593729 -2.4869298604 0.8787504325 0 -1.9117069551 0.805901951 0.7259771073 0 -1.0223294944 -2.3302139887 -0.6319994937 0 0.3974236837 0.5858615924 -0.3173024574 0 1.2755283369 1.3544217483 0.4587180898 0 0.6352211241 0.5644254762 -1.6958304312 0 2.3445277388 2.0539327263 -0.0942673412 0 1.6927321905 1.2512450686 -2.2815555069 0 -1.7957210871 2.9763386683 -0.5499244004 0 2.5397413577 1.9906056935 -1.4674038973 0 -3.2843641034 2.5580327568 -1.9723271644 0 -0.8271671518 -0.8832408098 2.3477900682 0 0.6379432493 -1.2901942716 1.4502794239 0 -2.098838079 -2.6057530074 1.222351742 0 -1.563242062 1.3724857707 1.5870838544 0 -2.7889147026 0.2288623067 1.0159341368 0 -0.0108070573 -2.500334069 -1.0206591149 0 -1.7351113877 -2.9528033855 -1.1716225867 0 -0.0347998384 -0.0056521176 -2.3245302374 0 3.0046595678 2.6345632119 0.5355780048 0 1.8467915804 1.2125793815 -3.3522043372 0 -1.0081848806 3.4110789444 0.0457074461 0 -3.9585710317 2.6627617024 -2.8087449878