Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization bromuconazole_cis CONF13 octanol EM64L-G16RevC.01 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 94 94 554 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C13H12BrCl2N3O)] C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 364.9685999999998 0 1 AuxInfo=1/0/N: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:-4.1105,.1613,-.0711;.9702,1.8584,2.0693;5.316,1.2731,-.9566;-1.0722,-.5038,-1.241;.0998,-2.1165,.797;-.4019,-3.1407,.1048;1.7383,-3.5298,.6325;-.5589,.1064,-.075;-1.4701,1.3378,.18;-2.5995,1.1792,-.825;-.6688,-.927,1.0608;-1.9143,.3993,-1.9213;.9065,.4741,-.2936;1.6648,1.2153,.6125;1.5766,-.012,-1.4138;3.0141,1.4697,.4195;2.9217,.2278,-1.6366;1.3782,-2.361,1.1014;3.6334,.969,-.7114;.6121,-3.9628,.0319;-.9462,2.2641,-.0623;-1.8078,1.4218,1.2111;-3.0113,2.1289,-1.1613;-1.7078,-1.2202,1.1964;-.3231,-.5,1.9994;-2.5758,-.1603,-2.5805;-1.3415,1.1052,-2.5384;1.0357,-.6063,-2.1355;3.5695,2.0471,1.1456;3.403,-.1704,-2.5189;1.9918,-1.6771,1.6668;.5361,-4.9161,-.4678; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2502285/Gau-108665.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2502285/" chk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/octanol/CONF13 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bromuconazole_cis CONF13 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 1.9717 1.7374 1.7274 1.4125 1.4098 1.3341 1.4405 1.3367 1.3074 1.3098 1.3478 1.553 1.5395 1.5266 1.52 1.0914 1.0882 1.5098 1.0884 1.088 1.0877 1.0887 1.0987 1.3948 1.3928 1.3865 1.3844 1.0801 1.3832 1.0812 1.3827 1.081 1.0789 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 109.7959 121.8905 109.7139 128.2901 102.71 102.5003 105.3586 107.0423 109.5563 111.6689 113.3124 109.6225 104.1572 110.7837 113.5082 107.3632 113.8236 107.0889 111.7444 111.0229 106.1793 101.352 113.2219 113.4577 112.3997 108.0469 108.2205 109.9413 110.5161 107.5598 104.5682 109.0163 111.7935 115.4304 108.211 107.8742 123.8415 119.5283 116.5118 121.6046 115.9701 122.4201 122.4406 119.2422 118.3149 118.8875 120.2885 120.8237 119.0286 120.0145 120.9543 110.1632 123.1839 126.6471 119.2395 120.0503 120.7096 114.9118 121.7866 123.2999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16.7363 135.7292 -105.4784 -35.3494 -159.3263 81.5013 176.819 0.2646 -86.9381 34.5466 150.7344 88.928 -149.5873 -33.3995 -0.3067 -179.4763 -176.5789 4.2515 -0.1458 179.3983 0.1996 179.3334 -0.0304 -179.5667 8.1325 -107.014 132.4655 -107.7275 137.126 16.6054 127.8913 12.7448 -107.7758 61.2156 -59.1812 -177.765 176.0428 55.6459 -62.9378 -57.5339 -177.9307 63.4855 173.0628 -11.0367 55.7315 -128.368 -69.7537 106.1468 90.7928 -27.5017 -149.3685 -151.6717 90.0338 -31.833 -33.337 -151.6314 86.5018 -80.5896 39.1694 160.1142 38.224 157.983 -81.0723 159.9265 -80.3144 40.6303 -2.8051 176.3327 -178.819 0.3187 -176.6917 2.7458 -0.4963 178.9411 179.0765 -0.7009 -0.1067 -179.8841 0.4568 179.8718 -178.9857 0.4293 -179.6693 0.0513 0.1069 179.8275 179.498 -0.2204 0.0887 -179.6297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2313.8933281199 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= 2.44D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 7.87D-07 NBFU= 551 Berny optimization. local minimum Step number 20 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00424 0.00787 0.01003 0.01200 0.01590 0.01632 0.02159 0.02250 0.02269 0.02290 0.02304 0.02310 0.02318 0.02643 0.02681 0.03042 0.03453 0.04074 0.04609 0.04695 0.05143 0.05231 0.05474 0.05862 0.06349 0.06779 0.07073 0.07210 0.07531 0.07637 0.08905 0.09564 0.10322 0.11161 0.11292 0.12809 0.13211 0.14268 0.15358 0.15969 0.15992 0.16015 0.16029 0.16246 0.20764 0.21931 0.22316 0.22479 0.23567 0.24368 0.24810 0.24929 0.25125 0.25954 0.26638 0.27678 0.29185 0.29544 0.29986 0.30802 0.32304 0.33817 0.33993 0.34667 0.34954 0.34975 0.35033 0.35177 0.35526 0.35847 0.35875 0.35981 0.36184 0.36214 0.38586 0.39624 0.41280 0.42247 0.43304 0.45948 0.47870 0.48322 0.49421 0.49905 0.52011 0.55043 0.57394 0.59897 0.64848 -3.14936430e-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 3.80514 3.34592 3.32922 2.71665 2.69955 2.57050 2.75057 2.54516 2.49649 2.50293 2.57393 2.95426 2.92406 2.90210 2.88266 2.06305 2.05485 2.86273 2.05236 2.05789 2.05659 2.05693 2.07888 2.64817 2.64383 2.63071 2.62744 2.04336 2.62348 2.04381 2.62335 2.04539 2.03907 2.04001 1.91023 2.13260 1.91010 2.23808 1.79356 1.79510 1.83474 1.85566 1.91376 1.94400 1.97360 1.93545 1.82615 1.92382 1.97187 1.87933 1.98291 1.87792 1.94464 1.93920 1.81754 1.78413 1.98977 1.99314 1.97473 1.88883 1.87597 1.89621 1.92606 1.90058 1.82729 1.89017 1.93263 2.01734 1.89091 1.90435 2.16711 2.08028 2.03474 2.12608 2.01941 2.13765 2.13734 2.06519 2.08064 2.06885 2.10287 2.11145 2.07162 2.10316 2.10839 1.92464 2.14196 2.21659 2.07607 2.09103 2.11608 2.00136 2.12653 2.15527 0.30420 2.36732 -1.82246 -0.60833 -2.76985 1.42599 3.07831 0.00545 -1.42285 0.67936 2.72945 1.63621 -2.54477 -0.49467 -0.00613 3.13436 -3.07367 0.06681 -0.00315 3.13084 0.00389 -3.13654 -0.00036 -3.13422 0.11342 -1.90258 2.27903 -1.88911 2.37807 0.27650 2.20068 0.18467 -1.91690 1.19336 -0.90465 -2.98721 -3.10030 1.08487 -0.99769 -0.88591 -2.98392 1.21671 3.01856 -0.17429 0.97733 -2.21552 -1.22065 1.86968 1.61944 -0.45292 -2.61279 -2.61694 1.59389 -0.56599 -0.53908 -2.61144 1.51187 -1.43017 0.64750 2.79011 0.64603 2.72370 -1.41688 2.80364 -1.40188 0.74073 -0.02432 3.10605 -3.11587 0.01449 -3.10815 0.02705 -0.01399 3.12122 3.12427 -0.01411 -0.00674 3.13807 0.00576 3.14066 -3.12939 0.00551 -3.14018 -0.00227 -0.00182 3.13609 3.14063 0.00276 0.00576 -3.13212 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -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 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0.00021 -0.00001 0.00004 0.00002 0.00003 0.00005 -0.00003 -0.00006 -0.00000 -0.00001 0.00001 0.00030 -0.00001 0.00001 0.00012 -0.00013 -0.00007 0.00006 -0.00013 -0.00025 -0.00006 0.00003 0.00032 -0.00006 0.00004 -0.00008 -0.00004 0.00022 -0.00007 0.00001 0.00006 -0.00033 0.00011 0.00013 0.00004 0.00006 -0.00046 0.00025 0.00043 -0.00020 -0.00009 0.00018 -0.00003 -0.00009 0.00003 0.00003 -0.00011 0.00017 -0.00010 -0.00005 0.00022 -0.00018 -0.00004 0.00007 -0.00006 -0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 0.00007 0.00007 0.00007 -0.00013 -0.00002 -0.00004 0.00006 0.00012 0.00000 -0.00013 -0.00210 -0.00220 -0.00204 0.00165 0.00153 0.00173 0.00180 0.00002 -0.01032 -0.01006 -0.01028 -0.00819 -0.00793 -0.00814 -0.00029 0.00022 -0.00220 -0.00170 0.00026 -0.00014 0.00042 -0.00012 -0.00043 -0.00003 0.00173 0.00179 0.00191 0.00188 0.00194 0.00206 0.00148 0.00154 0.00166 -0.00503 -0.00478 -0.00481 -0.00506 -0.00481 -0.00484 -0.00482 -0.00457 -0.00460 -0.00037 0.00010 -0.00030 0.00018 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0.00004 -0.00022 0.00017 0.00004 -0.00007 0.00006 0.00001 0.00001 -0.00002 0.00001 0.00004 0.00003 -0.00007 -0.00004 -0.00010 0.00014 0.00002 0.00004 -0.00006 -0.00013 0.00001 0.00012 0.00232 0.00241 0.00229 -0.00185 -0.00171 -0.00193 -0.00173 0.00033 0.01046 0.01014 0.01039 0.00798 0.00766 0.00792 -0.00005 -0.00031 0.00217 0.00190 -0.00052 0.00003 -0.00025 0.00003 0.00049 -0.00007 -0.00189 -0.00203 -0.00215 -0.00198 -0.00211 -0.00223 -0.00166 -0.00179 -0.00191 0.00498 0.00475 0.00478 0.00497 0.00474 0.00477 0.00476 0.00453 0.00456 0.00035 -0.00015 0.00031 -0.00019 0.00045 -0.00005 0.00075 0.00086 0.00111 0.00083 0.00095 0.00120 0.00082 0.00093 0.00118 0.00060 0.00048 0.00060 0.00050 0.00038 0.00050 0.00020 0.00008 0.00020 -0.00021 -0.00047 0.00028 0.00002 0.00041 0.00049 -0.00006 0.00003 -0.00021 -0.00008 0.00004 0.00017 0.00005 0.00011 -0.00004 0.00003 0.00002 -0.00005 -0.00011 -0.00018 -0.00006 0.00000 -0.00012 -0.00006 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00004 -0.00001 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-0.00018 -0.00025 -0.00025 -0.00005 -0.00003 -0.00003 -0.00009 -0.00007 -0.00007 -0.00006 -0.00004 -0.00004 -0.00002 -0.00004 0.00001 -0.00001 -0.00005 -0.00007 0.00007 0.00005 0.00010 0.00015 0.00013 0.00019 0.00015 0.00012 0.00018 0.00008 0.00006 0.00008 0.00008 0.00006 0.00008 0.00004 0.00002 0.00004 0.00007 0.00002 0.00009 0.00004 -0.00004 -0.00006 -0.00006 -0.00008 -0.00004 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00004 0.00005 -0.00004 -0.00004 -0.00006 -0.00006 0.00003 0.00003 0.00002 0.00002 3.80512 3.34593 3.32923 2.71665 2.69957 2.57046 2.75056 2.54515 2.49650 2.50293 2.57392 2.95430 2.92405 2.90210 2.88269 2.06305 2.05485 2.86274 2.05236 2.05789 2.05661 2.05693 2.07888 2.64819 2.64383 2.63072 2.62744 2.04336 2.62349 2.04381 2.62336 2.04539 2.03908 2.04001 1.91021 2.13263 1.91008 2.23805 1.79358 1.79508 1.83472 1.85561 1.91377 1.94402 1.97359 1.93551 1.82614 1.92388 1.97182 1.87937 1.98287 1.87791 1.94463 1.93922 1.81759 1.78413 1.98975 1.99310 1.97471 1.88886 1.87598 1.89615 1.92608 1.90060 1.82724 1.89017 1.93264 2.01735 1.89093 1.90435 2.16712 2.08027 2.03474 2.12608 2.01940 2.13765 2.13734 2.06518 2.08065 2.06885 2.10287 2.11146 2.07163 2.10316 2.10839 1.92466 2.14193 2.21660 2.07608 2.09103 2.11608 2.00135 2.12654 2.15526 0.30442 2.36753 -1.82221 -0.60853 -2.77003 1.42580 3.07838 0.00579 -1.42272 0.67943 2.72956 1.63600 -2.54504 -0.49490 -0.00648 3.13426 -3.07371 0.06702 -0.00341 3.13073 0.00407 -3.13662 -0.00030 -3.13431 0.11326 -1.90282 2.27879 -1.88921 2.37790 0.27632 2.20050 0.18442 -1.91715 1.19331 -0.90468 -2.98724 -3.10039 1.08480 -0.99776 -0.88596 -2.98396 1.21666 3.01854 -0.17434 0.97734 -2.21553 -1.22070 1.86961 1.61951 -0.45287 -2.61269 -2.61679 1.59402 -0.56580 -0.53894 -2.61132 1.51205 -1.43009 0.64756 2.79019 0.64611 2.72376 -1.41680 2.80368 -1.40186 0.74077 -0.02425 3.10607 -3.11579 0.01454 -3.10819 0.02699 -0.01404 3.12114 3.12423 -0.01413 -0.00674 3.13809 0.00578 3.14069 -3.12935 0.00556 -3.14022 -0.00232 -0.00188 3.13602 3.14066 0.00279 0.00577 -3.13210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000676 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.574663e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 2.0136 1.7706 1.7617 1.4376 1.4285 1.3602 1.4555 1.3468 1.3211 1.3245 1.3621 1.5633 1.5473 1.5357 1.5254 1.0917 1.0874 1.5149 1.0861 1.089 1.0883 1.0885 1.1001 1.4014 1.3991 1.3921 1.3904 1.0813 1.3883 1.0815 1.3882 1.0824 1.079 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 109.448 122.1893 109.4409 128.2323 102.7636 102.8514 105.1227 106.3216 109.6504 111.3831 113.0792 110.8931 104.6309 110.2268 112.9796 107.6774 113.6121 107.5968 111.4196 111.1077 104.1377 102.2229 114.0054 114.1987 113.1439 108.2223 107.4849 108.6446 110.3554 108.895 104.6957 108.2985 110.7313 115.5851 108.341 109.1115 124.1661 119.1912 116.5819 121.8152 115.7036 122.4783 122.4606 118.3264 119.212 118.5366 120.4857 120.9774 118.695 120.5022 120.8016 110.2736 122.7252 127.0012 118.9501 119.8072 121.2423 114.6694 121.8412 123.4879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 12 12 12 8 8 8 11 18 6 6 6 18 18 18 6 6 11 11 5 5 20 20 18 18 4 4 4 11 11 11 13 13 13 4 4 4 9 9 9 13 13 13 4 4 9 9 11 11 8 8 8 21 21 21 22 22 22 1 1 1 9 9 9 23 23 23 8 8 15 15 8 8 14 14 2 2 13 13 13 13 28 28 14 14 29 29 15 15 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 12 12 12 6 6 11 11 11 11 11 11 18 18 18 18 20 20 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 11 13 10 26 27 20 20 8 24 25 8 24 25 7 31 7 31 7 32 5 31 6 32 10 21 22 10 21 22 10 21 22 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 1 12 23 1 12 23 1 12 23 4 26 27 4 26 27 4 26 27 2 16 2 16 17 28 17 28 19 29 19 29 19 30 19 30 3 17 3 17 3 16 3 17.4293 135.6376 -104.4191 -34.8549 -158.7009 81.703 176.3744 0.312 -81.5236 38.9243 156.3859 93.7478 -145.8044 -28.3428 -0.3514 179.5853 -176.1086 3.8282 -0.1807 179.3839 0.2231 -179.7103 -0.0208 -179.5773 6.4987 -109.01 130.5787 -108.2379 136.2534 15.8421 126.0895 10.5808 -109.8305 68.3746 -51.8327 -171.1546 -177.6341 62.1587 -57.1633 -50.7587 -170.9659 69.7121 172.9508 -9.9862 55.9969 -126.9401 -69.9383 107.1246 92.7871 -25.9501 -149.7018 -149.9398 91.323 -32.4287 -30.8872 -149.6245 86.6239 -81.9428 37.0989 159.8613 37.0149 156.0566 -81.181 160.6368 -80.3215 42.4409 -1.3934 177.9634 -178.5264 0.8304 -178.0841 1.5497 -0.8013 178.8325 179.0072 -0.8086 -0.3862 179.798 0.33 179.9464 -179.3007 0.3157 -179.9192 -0.1303 -0.1043 179.6845 179.945 0.1579 0.3298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456857944 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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3.212309 4.045666 4.971846 6.117855 2.225693 1.087381 2.199579 2.610689 3.306995 3.265756 3.571414 4.531665 4.930584 5.673841 4.914435 5.818978 6.073987 1.758414 0.000000 2.510456 5.193326 8.366466 3.296586 5.703398 6.149816 7.743927 3.382843 2.203286 1.086060 4.470923 2.196184 4.352672 5.099330 5.060594 6.261855 6.228282 6.775238 6.736337 7.349217 2.368240 2.762988 0.000000 3.125993 4.291624 7.841464 2.548800 2.072634 2.626084 4.221939 2.158142 2.803463 3.288277 1.088989 3.485686 3.466467 4.265346 4.350336 5.562281 5.626579 3.303649 6.120970 3.835883 3.818287 2.708418 4.331067 0.000000 4.341505 2.760202 6.818149 3.339902 2.062736 3.298220 3.925254 2.179494 2.789061 3.962500 1.088302 4.326334 2.864086 3.086813 4.044930 4.339094 5.074139 2.665942 5.176353 4.133522 3.468471 2.477099 4.874093 1.771408 0.000000 2.982501 6.254987 8.215365 2.049859 4.861925 4.696428 6.610987 3.251722 3.344901 2.214470 4.195793 1.088481 4.241062 5.516577 4.326161 6.576495 5.597361 6.048394 6.590342 5.834344 3.894143 4.175706 2.742939 3.950355 5.098695 0.000000 3.871793 5.276266 6.824250 2.088910 4.934169 5.120041 6.577777 2.787114 2.757832 2.133993 4.204310 1.100096 3.241925 4.367722 3.288012 5.269980 4.400380 5.881111 5.263662 6.112682 2.812350 3.814273 2.421510 4.380462 4.927101 1.783003 0.000000 5.638810 4.909973 4.869209 2.276575 3.488594 3.562121 4.294466 2.689571 3.913269 4.229651 3.650036 3.104429 2.135927 3.362923 1.081300 3.857292 2.137716 3.950683 3.369328 4.023941 4.044849 4.825125 4.957775 4.289870 4.421826 3.658499 2.905537 0.000000 8.077707 2.788830 2.864378 5.850960 5.395692 6.492215 5.751152 4.747694 5.201766 6.541415 5.248881 6.521146 3.423984 2.152991 3.857561 1.081537 3.401731 4.887830 2.154691 6.613210 4.663881 5.467258 6.974305 6.302219 4.888038 7.546538 6.208199 4.938792 0.000000 7.974650 5.624043 2.881160 4.685734 5.128473 5.348143 5.058928 4.684223 5.780504 6.365782 5.539104 5.376012 3.421203 3.855919 2.152298 3.401344 1.082374 4.949685 2.153491 5.271692 5.549286 6.628034 6.924730 6.404614 6.016644 5.984799 4.862283 2.467513 4.298457 0.000000 6.688436 3.538574 5.515013 4.586322 2.132979 3.236711 2.153792 3.658543 4.835246 6.029932 2.841538 5.883322 3.283027 3.167210 3.867408 3.697601 4.319659 1.079031 4.230944 3.158909 5.206257 4.841797 6.959111 3.750133 2.583085 6.624725 6.237573 4.422450 4.158702 5.113211 0.000000 7.256831 7.133263 7.586859 4.870962 3.136102 2.101290 2.154810 5.183728 6.677771 7.050413 4.487190 6.203517 5.305671 6.168273 4.977992 6.692564 5.594345 3.142626 6.420519 1.079526 7.362015 7.034523 8.100702 4.702480 5.179633 6.304683 6.727035 4.587865 7.530898 5.720834 4.172606 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:4.2531,-.5162,-.0795;-.9819,-1.5054,2.3643;-5.3252,-1.135,-.8005;1.1942,.2915,-1.2935;.0682,2.1938,.6598;.4359,3.1026,-.2831;-1.5861,3.6292,.575;.649,-.1432,-.0363;1.4875,-1.4023,.3583;2.5915,-1.4746,-.692;.8734,1.0191,.9602;1.9578,-.7678,-1.8726;-.8482,-.4438,-.1989;-1.6475,-1.0218,.7964;-1.4935,-.0744,-1.384;-3.0116,-1.2412,.626;-2.8537,-.2783,-1.5879;-1.1404,2.5244,1.1538;-3.5992,-.8643,-.574;-.5852,3.9407,-.2946;.8805,-2.3048,.2639;1.8596,-1.3616,1.3792;2.9312,-2.4835,-.9071;1.9229,1.3081,.9273;.6264,.7033,1.972;2.6529,-.3354,-2.5899;1.3018,-1.4819,-2.3921;-.9071,.3918,-2.1637;-3.5975,-1.6929,1.415;-3.3208,.0208,-2.5174;-1.6395,1.9421,1.9128;-.6062,4.8039,-.9425; 0.3612100 0.1394377 0.1220956 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 560 560 560 560 560 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 2.60D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.14D-07 NBFU= 551 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 560 560 560 560 560 MxSgAt= 32 MxSgA2= 32. 1 1.52327177e-01 -2.37918215e+00 -2.05413772e-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 -0.008872593 -0.003964876 0.003493227 -0.004566554 0.005886985 0.012934627 0.014974669 0.002796898 -0.002276777 0.000783297 -0.012552498 -0.007413332 -0.000463972 0.009944063 0.006801902 -0.016846104 -0.006026622 -0.008280790 0.012971046 -0.009238059 -0.000284994 0.004837728 0.004608268 0.007763504 -0.001346085 0.005169275 0.003987773 0.002858517 0.007557839 -0.003857621 -0.005541774 0.003952103 0.006038083 -0.006944666 0.004414255 -0.009213609 0.000026546 0.000261058 -0.001266140 0.002761833 -0.002011722 -0.004494455 -0.001392693 -0.002314998 -0.004035789 0.002838780 0.002789633 0.003048284 0.000987821 -0.002350439 -0.004650244 0.008851488 0.011034965 0.010063214 -0.007561889 -0.001210886 0.001287386 0.001181864 -0.016047661 -0.007979989 0.000996195 -0.000255249 -0.000195812 -0.000074766 -0.000870553 -0.000256461 -0.001327752 -0.001458312 0.000954378 -0.000993605 -0.000016301 -0.001819250 0.000828711 0.000352835 -0.000010500 -0.000254942 -0.001281933 0.000646099 0.002493260 0.000536431 0.000077874 -0.001861432 -0.000355528 0.000250727 0.000290521 0.000235038 0.000223547 0.001080819 -0.000214755 -0.000704113 -0.000558109 0.001160097 -0.000488623 -0.000156158 -0.000529349 -0.000342124 0.016846104 0.005453886 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4236.92321767917 -4236.92362276780 -0.000405088630 -4236.92362376899 -0.000001001195 -4236.92362762019 -0.000003851202 -4236.92362898009 -0.000001359897 -4236.92362902661 -0.000000046521 -4236.92362903006 -0.000000003445 -4236.92362903069 -0.000000000636 -4236.92362903050 0.000000000193 -4236.92362903058 -0.000000000081 -4236.92362903078 -0.000000000200 -4236.92362903 11 4.228526448055e+03 -1.464527999251e+04 3.890821938680e+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) PT214753.700S Sat Jul 3 19:12:30 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 -0.096907 0.277310 0.404040 -0.030579 0.210868 -0.198376 -0.220217 0.376654 -0.453252 -0.088038 -0.820493 -0.318950 0.661355 -0.510201 -0.642860 -0.140047 -1.050390 -0.224421 0.452628 -0.011774 0.223554 0.225212 0.234139 0.216336 0.223179 0.204285 0.186531 0.175964 0.192913 0.178429 0.197836 0.165270 -0.00000 -482.81840 -101.56804 -101.56457 -62.47142 -56.29157 -56.28792 -56.28791 -19.14183 -14.40643 -14.34417 -14.31361 -10.26357 -10.25765 -10.25217 -10.24204 -10.24065 -10.23098 -10.22574 -10.22258 -10.21047 -10.20339 -10.19542 -10.19375 -10.19233 -9.48300 -9.47912 -8.68098 -7.24747 -7.24366 -7.23789 -7.23745 -7.23401 -7.23362 -6.51168 -6.49974 -6.49968 -2.62265 -2.61931 -2.61926 -2.60979 -2.60978 -1.08894 -1.06399 -0.92093 -0.91319 -0.88523 -0.85501 -0.84001 -0.83221 -0.80030 -0.76202 -0.74727 -0.74362 -0.70785 -0.64178 -0.63242 -0.62811 -0.60985 -0.60323 -0.58392 -0.54954 -0.53056 -0.51332 -0.50832 -0.49359 -0.48312 -0.47797 -0.46230 -0.45800 -0.44708 -0.43902 -0.43297 -0.42252 -0.42117 -0.41329 -0.40284 -0.38928 -0.38449 -0.37561 -0.37168 -0.35127 -0.34628 -0.33890 -0.33229 -0.33107 -0.32579 -0.30359 -0.29414 -0.29288 -0.28387 -0.27896 -0.27202 -0.26995 -0.25913 -0.03932 -0.03730 -0.02895 -0.01362 -0.01095 -0.00049 0.00934 0.01374 0.01886 0.02281 0.02943 0.03278 0.03565 0.03760 0.04121 0.04580 0.05351 0.05799 0.06033 0.06178 0.06469 0.06672 0.07043 0.07798 0.08029 0.08305 0.08553 0.09150 0.09264 0.09788 0.10331 0.10568 0.10756 0.11278 0.11406 0.11934 0.11974 0.12907 0.13155 0.13369 0.13682 0.13973 0.14423 0.14879 0.15303 0.15386 0.15799 0.16142 0.16366 0.16679 0.16976 0.17392 0.17435 0.17770 0.18358 0.18648 0.19109 0.19434 0.19714 0.20200 0.20458 0.20660 0.20886 0.21337 0.21435 0.21505 0.22002 0.22064 0.22710 0.22973 0.23120 0.23962 0.24313 0.24390 0.24776 0.25236 0.25275 0.25504 0.25933 0.26259 0.26541 0.27070 0.27219 0.27731 0.27862 0.28409 0.28755 0.28915 0.29294 0.29984 0.30408 0.31117 0.31284 0.31803 0.32113 0.32422 0.33047 0.33443 0.34058 0.34214 0.34944 0.35859 0.36419 0.36858 0.37449 0.37893 0.38958 0.40443 0.40774 0.41887 0.42179 0.43110 0.43590 0.44132 0.44935 0.45243 0.45653 0.46384 0.46913 0.47032 0.47714 0.48900 0.49464 0.50200 0.50543 0.51617 0.52215 0.52958 0.54409 0.55160 0.55319 0.56126 0.57223 0.57767 0.58467 0.58738 0.59845 0.60261 0.60807 0.61425 0.62556 0.63054 0.63594 0.63947 0.64342 0.64840 0.65578 0.66485 0.66796 0.67211 0.67345 0.68193 0.68643 0.69368 0.70126 0.70946 0.71272 0.71580 0.71768 0.72206 0.73809 0.73892 0.74061 0.75383 0.76062 0.76533 0.77061 0.77875 0.78446 0.78768 0.80902 0.82090 0.83354 0.84108 0.85485 0.85643 0.85888 0.85957 0.86381 0.87251 0.87472 0.87604 0.88802 0.89827 0.90034 0.90789 0.91458 0.91594 0.92620 0.93296 0.93725 0.94642 0.95163 0.96115 0.96540 0.97511 0.98796 0.99013 0.99955 1.01020 1.01377 1.02600 1.02862 1.04508 1.05498 1.06626 1.07377 1.09973 1.10464 1.12032 1.12529 1.13731 1.15634 1.17503 1.18032 1.19630 1.19813 1.21774 1.22979 1.23721 1.25748 1.27135 1.28608 1.28908 1.31004 1.31961 1.32798 1.34120 1.35284 1.35885 1.36488 1.37759 1.40750 1.41712 1.42750 1.46848 1.47652 1.49052 1.50184 1.52283 1.53112 1.53833 1.54903 1.55027 1.55838 1.57037 1.57718 1.58117 1.59003 1.59589 1.61357 1.62666 1.62815 1.63715 1.65691 1.67452 1.68184 1.68672 1.69912 1.70241 1.70997 1.72834 1.74594 1.75252 1.77104 1.77516 1.78596 1.79290 1.79567 1.81115 1.81715 1.83737 1.84348 1.84995 1.87516 1.88254 1.88470 1.90610 1.91525 1.92223 1.94544 1.95208 1.96261 1.97117 1.98105 1.98286 1.99039 2.01040 2.02035 2.03207 2.04068 2.06197 2.07020 2.07614 2.09506 2.12430 2.13948 2.14042 2.16338 2.17848 2.19828 2.21068 2.22795 2.23757 2.25375 2.26245 2.27684 2.29547 2.30605 2.31284 2.31795 2.32854 2.33578 2.34449 2.36759 2.37828 2.39944 2.40164 2.42525 2.45033 2.45617 2.46999 2.47681 2.51893 2.52770 2.53441 2.54465 2.56177 2.57389 2.57698 2.59597 2.60674 2.61872 2.62975 2.64147 2.64946 2.68033 2.69250 2.70155 2.72095 2.73316 2.73919 2.75066 2.75783 2.76813 2.78712 2.79043 2.79998 2.81022 2.82240 2.82543 2.83823 2.86118 2.86452 2.86625 2.87987 2.90063 2.91841 2.92639 2.93502 2.94066 2.95664 2.98314 3.00909 3.03109 3.05776 3.07148 3.10328 3.10965 3.12875 3.13710 3.15408 3.16924 3.18875 3.21957 3.24429 3.25996 3.29346 3.31904 3.33232 3.38681 3.44189 3.52850 3.53400 3.56380 3.57746 3.66139 3.67791 3.71041 3.77021 3.80206 3.80958 3.82925 3.84806 3.86977 3.87218 3.95142 4.01194 4.05441 4.07668 4.09330 4.10085 4.14744 4.16825 4.20083 4.21076 4.21787 4.30422 4.32437 4.35616 4.42388 4.47134 4.57015 4.64601 4.81015 4.82717 5.09005 5.21785 5.44270 5.47786 5.67594 6.79741 7.60959 7.63608 7.76145 9.77719 9.84843 23.51834 23.77186 23.81225 23.87648 23.88402 23.90855 23.92855 23.94548 23.95625 23.96300 24.03409 24.06778 24.15473 25.84259 25.97365 26.10957 26.32226 26.61986 26.79931 35.48748 35.54302 35.68155 48.05544 49.99185 215.77003 215.85590 289.80627 289.83443 289.974091020 .87394 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 -0.116764 0.233652 0.403983 -0.055670 0.258851 -0.284592 -0.237433 0.492494 -0.417529 -0.099692 -0.820077 -0.307111 0.702982 -0.522998 -0.643739 -0.137015 -1.183533 -0.191102 0.492714 -0.020884 0.223422 0.220927 0.234687 0.222620 0.224594 0.206655 0.190038 0.183108 0.195437 0.182740 0.196928 0.172305 -0.00000 3.33999906e-01 -2.34197187e+00 -7.62221619e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8489 -5.9527 -0.1937 6.0161 -165.4967 -154.8706 -133.4777 -0.5667 -0.2483 1.4193 -14.2151 -3.5889 17.8040 -0.5667 -0.2483 1.4193 126.8010 -76.1067 -12.3856 80.4660 -27.5053 3.6550 39.8131 -5.9153 -23.0549 25.6282 -6962.2652 -2678.8768 -1180.8613 27.9863 -51.0282 20.8355 -128.4489 -10.8477 -4.0769 -1628.1534 -1233.8868 -635.9759 -24.6695 19.9005 -36.8631 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4236.923629 2.787E-9 1.131E-5 -10.5026568,-2.7624717,13.2651285,-0.7114423,0.7049597,0.6209126 C01 [X(C13H12Br1Cl2N3O1)] -0.436696 2.305795 -0.3079028 0.000001889 0.000017216 0.000018385 0.000017626 0.000001826 0.000000955 0.000004178 -0.000019311 -0.000020859 -0.000008618 0.000000210 0.000017207 -0.000025974 -0.000023393 0.000022488 -0.000001771 0.000020394 -0.000014030 -0.000015328 -0.000017916 0.000010182 0.000007034 -0.000004433 0.000001470 0.000009779 0.000018637 0.000004034 -0.000004330 0.000006873 0.000012549 0.000005144 -0.000004378 0.000002493 -0.000001116 0.000010649 0.000004217 -0.000002629 -0.000000980 -0.000007350 0.000009928 0.000000362 -0.000000767 -0.000006110 -0.000006057 -0.000006096 0.000010033 -0.000007408 -0.000009261 -0.000004899 -0.000012976 -0.000012259 0.000015342 0.000022054 -0.000032448 0.000007277 -0.000013110 -0.000013156 -0.000015623 -0.000006725 0.000003202 0.000007907 0.000006208 0.000007136 0.000011081 0.000007522 0.000006379 0.000008657 0.000013109 0.000009103 -0.000001208 0.000011716 0.000005926 0.000006665 0.000004168 0.000007389 -0.000007486 0.000011363 0.000008800 -0.000002801 0.000006392 0.000004196 -0.000010528 -0.000005559 -0.000002984 0.000013411 -0.000013345 -0.000013499 -0.000009325 -0.000013942 -0.000011897 0.000001387 -0.000005781 -0.000001561 -0.000019595 -0.000003383 0.000000054 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:-4.2015,.3088,-.0905;1.0257,1.7606,2.1284;5.3274,1.2472,-1.073;-1.1311,-.492,-1.2799;.109,-2.1347,.8331;-.2346,-3.1502,-.0041;1.8225,-3.5013,.8605;-.5844,.0921,-.0855;-1.4701,1.3492,.1961;-2.5936,1.2672,-.8325;-.7414,-.9697,1.029;-1.9497,.4695,-1.9479;.8954,.4363,-.3096;1.6854,1.1463,.6045;1.5362,-.026,-1.4641;3.0356,1.4035,.3838;2.8827,.2121,-1.7164;1.3389,-2.3622,1.3326;3.6188,.9298,-.7837;.8216,-3.942,.0486;-.9045,2.2616,-.0028;-1.8229,1.3984,1.2234;-2.9804,2.2336,-1.1423;-1.7776,-1.3039,1.048;-.4914,-.5415,1.9977;-2.6373,-.0629,-2.6025;-1.3341,1.1529,-2.5514;.9577,-.594,-2.1796;3.6145,1.9579,1.11;3.3467,-.1614,-2.6202;1.8249,-1.6847,2.0176;.8693,-4.8656,-.5081; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization bromuconazole_cis CONF13 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:-4.2015,.3088,-.0905;1.0257,1.7606,2.1284;5.3274,1.2472,-1.073;-1.1311,-.492,-1.2799;.109,-2.1347,.8331;-.2346,-3.1502,-.0041;1.8225,-3.5013,.8605;-.5844,.0921,-.0855;-1.4701,1.3492,.1961;-2.5936,1.2672,-.8325;-.7414,-.9697,1.029;-1.9497,.4695,-1.9479;.8954,.4363,-.3096;1.6854,1.1463,.6045;1.5362,-.026,-1.4641;3.0356,1.4035,.3838;2.8826,.2121,-1.7164;1.3389,-2.3622,1.3326;3.6188,.9298,-.7837;.8216,-3.942,.0486;-.9045,2.2616,-.0028;-1.8229,1.3984,1.2234;-2.9804,2.2336,-1.1423;-1.7776,-1.3039,1.048;-.4914,-.5415,1.9977;-2.6373,-.0629,-2.6025;-1.3341,1.1529,-2.5514;.9577,-.594,-2.1796;3.6145,1.9579,1.11;3.3467,-.1614,-2.6202;1.8249,-1.6847,2.0176;.8693,-4.8656,-.5081; Optimization bromuconazole_cis CONF13 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/octanol/CONF13/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 2.0136 1.7706 1.7617 1.4376 1.4285 1.3602 1.4555 1.3468 1.3211 1.3245 1.3621 1.5633 1.5473 1.5357 1.5254 1.0917 1.0874 1.5149 1.0861 1.089 1.0883 1.0885 1.1001 1.4014 1.3991 1.3921 1.3904 1.0813 1.3883 1.0815 1.3882 1.0824 1.079 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 12 12 12 8 8 8 11 18 6 6 6 18 18 18 6 6 11 11 5 5 20 20 18 18 4 4 4 11 11 11 13 13 13 4 4 4 9 9 9 13 13 13 4 4 9 9 11 11 8 8 8 21 21 21 22 22 22 1 1 1 9 9 9 23 23 23 8 8 15 15 8 8 14 14 2 2 13 13 13 13 28 28 14 14 29 29 15 15 30 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 12 12 12 6 6 11 11 11 11 11 11 18 18 18 18 20 20 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 11 13 10 26 27 20 20 8 24 25 8 24 25 7 31 7 31 7 32 5 31 6 32 10 21 22 10 21 22 10 21 22 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 1 12 23 1 12 23 1 12 23 4 26 27 4 26 27 4 26 27 2 16 2 16 17 28 17 28 19 29 19 29 19 30 19 30 3 17 3 17 3 16 3 16 17.4293 135.6376 -104.4191 -34.8549 -158.7009 81.703 176.3744 0.312 -81.5236 38.9243 156.3859 93.7478 -145.8044 -28.3428 -0.3514 179.5853 -176.1086 3.8282 -0.1807 179.3839 0.2231 -179.7103 -0.0208 -179.5773 6.4987 -109.01 130.5787 -108.2379 136.2534 15.8421 126.0895 10.5808 -109.8305 68.3746 -51.8327 -171.1546 -177.6341 62.1587 -57.1633 -50.7587 -170.9659 69.7121 172.9508 -9.9862 55.9969 -126.9401 -69.9383 107.1246 92.7871 -25.9501 -149.7018 -149.9398 91.323 -32.4287 -30.8872 -149.6245 86.6239 -81.9428 37.0989 159.8613 37.0149 156.0566 -81.181 160.6368 -80.3215 42.4409 -1.3934 177.9634 -178.5264 0.8304 -178.0841 1.5497 -0.8013 178.8325 179.0072 -0.8086 -0.3862 179.798 0.33 179.9464 -179.3007 0.3157 -179.9192 -0.1303 -0.1043 179.6845 179.945 0.1579 0.3298 -179.4573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00232 0.00256 0.00604 0.00748 0.00880 0.01124 0.01374 0.01700 0.01804 0.02105 0.02352 0.02475 0.02555 0.02626 0.02699 0.02711 0.02981 0.03678 0.03878 0.04292 0.04444 0.04560 0.04719 0.05104 0.05790 0.05936 0.06420 0.06543 0.06785 0.07071 0.07300 0.08356 0.08443 0.09540 0.09599 0.10176 0.11102 0.11245 0.11735 0.11801 0.11884 0.12257 0.12729 0.14063 0.14493 0.15181 0.15477 0.18080 0.19291 0.19564 0.20498 0.21086 0.22345 0.22734 0.23294 0.24546 0.24665 0.24975 0.25283 0.26112 0.27031 0.27305 0.29014 0.30166 0.30498 0.32937 0.33375 0.33593 0.34330 0.34540 0.34814 0.34939 0.35012 0.35228 0.36138 0.36389 0.36564 0.36894 0.37264 0.38639 0.39125 0.40760 0.42613 0.44849 0.45546 0.46466 0.49664 0.50459 0.55328 0.56111 Angle between quadratic step and forces= 71.02 degrees. 1 2 0.00033253 0.00000007 0.00000005 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 3.80514 3.34592 3.32922 2.71665 2.69955 2.57050 2.75057 2.54516 2.49649 2.50293 2.57393 2.95426 2.92406 2.90210 2.88266 2.06305 2.05485 2.86273 2.05236 2.05789 2.05659 2.05693 2.07888 2.64817 2.64383 2.63071 2.62744 2.04336 2.62348 2.04381 2.62335 2.04539 2.03907 2.04001 1.91023 2.13260 1.91010 2.23808 1.79356 1.79510 1.83474 1.85566 1.91376 1.94400 1.97360 1.93545 1.82615 1.92382 1.97187 1.87933 1.98291 1.87792 1.94464 1.93920 1.81754 1.78413 1.98977 1.99314 1.97473 1.88883 1.87597 1.89621 1.92606 1.90058 1.82729 1.89017 1.93263 2.01734 1.89091 1.90435 2.16711 2.08028 2.03474 2.12608 2.01941 2.13765 2.13734 2.06519 2.08064 2.06885 2.10287 2.11145 2.07162 2.10316 2.10839 1.92464 2.14196 2.21659 2.07607 2.09103 2.11608 2.00136 2.12653 2.15527 0.30420 2.36732 -1.82246 -0.60833 -2.76985 1.42599 3.07831 0.00545 -1.42285 0.67936 2.72945 1.63621 -2.54477 -0.49467 -0.00613 3.13436 -3.07367 0.06681 -0.00315 3.13084 0.00389 -3.13654 -0.00036 -3.13422 0.11342 -1.90258 2.27903 -1.88911 2.37807 0.27650 2.20068 0.18467 -1.91690 1.19336 -0.90465 -2.98721 -3.10030 1.08487 -0.99769 -0.88591 -2.98392 1.21671 3.01856 -0.17429 0.97733 -2.21552 -1.22065 1.86968 1.61944 -0.45292 -2.61279 -2.61694 1.59389 -0.56599 -0.53908 -2.61144 1.51187 -1.43017 0.64750 2.79011 0.64603 2.72370 -1.41688 2.80364 -1.40188 0.74073 -0.02432 3.10605 -3.11587 0.01449 -3.10815 0.02705 -0.01399 3.12122 3.12427 -0.01411 -0.00674 3.13807 0.00576 3.14066 -3.12939 0.00551 -3.14018 -0.00227 -0.00182 3.13609 3.14063 0.00276 0.00576 -3.13212 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -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 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00007 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00003 0.00001 -0.00006 -0.00000 0.00000 -0.00001 -0.00007 0.00000 0.00000 -0.00001 0.00007 -0.00002 0.00008 -0.00006 0.00005 -0.00003 -0.00001 -0.00001 -0.00000 0.00004 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00006 0.00004 -0.00000 -0.00006 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00003 -0.00003 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 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00054 0.00050 0.00056 -0.00044 -0.00044 -0.00045 0.00001 0.00026 -0.00007 -0.00014 -0.00013 -0.00036 -0.00043 -0.00042 -0.00031 -0.00000 -0.00005 0.00026 -0.00013 -0.00010 0.00022 -0.00011 -0.00005 -0.00008 -0.00043 -0.00052 -0.00052 -0.00035 -0.00044 -0.00044 -0.00045 -0.00053 -0.00053 -0.00009 -0.00007 -0.00005 -0.00014 -0.00012 -0.00010 -0.00009 -0.00007 -0.00005 -0.00007 -0.00008 -0.00005 -0.00006 -0.00010 -0.00011 0.00017 0.00018 0.00021 0.00028 0.00029 0.00032 0.00028 0.00029 0.00032 0.00016 0.00015 0.00016 0.00014 0.00013 0.00014 0.00012 0.00011 0.00012 0.00010 0.00005 0.00012 0.00006 -0.00003 -0.00005 -0.00004 -0.00006 -0.00008 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00007 -0.00006 0.00005 0.00005 0.00005 0.00005 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00007 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 0.00003 0.00001 -0.00006 -0.00000 0.00000 -0.00001 -0.00007 0.00000 0.00000 -0.00001 0.00007 -0.00002 0.00008 -0.00006 0.00005 -0.00003 -0.00001 -0.00001 -0.00000 0.00004 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00006 0.00004 -0.00000 -0.00006 0.00001 0.00002 0.00003 0.00001 -0.00001 0.00003 -0.00003 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 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00054 0.00050 0.00056 -0.00044 -0.00044 -0.00045 0.00001 0.00026 -0.00007 -0.00014 -0.00013 -0.00036 -0.00043 -0.00042 -0.00031 -0.00000 -0.00005 0.00026 -0.00013 -0.00010 0.00022 -0.00011 -0.00005 -0.00008 -0.00043 -0.00052 -0.00052 -0.00035 -0.00044 -0.00044 -0.00045 -0.00053 -0.00053 -0.00009 -0.00007 -0.00005 -0.00014 -0.00012 -0.00010 -0.00009 -0.00007 -0.00005 -0.00007 -0.00008 -0.00005 -0.00006 -0.00010 -0.00011 0.00017 0.00018 0.00021 0.00028 0.00029 0.00032 0.00028 0.00029 0.00032 0.00016 0.00015 0.00016 0.00014 0.00013 0.00014 0.00012 0.00011 0.00012 0.00010 0.00005 0.00012 0.00006 -0.00003 -0.00005 -0.00004 -0.00006 -0.00008 -0.00004 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00007 -0.00006 0.00005 0.00005 0.00005 0.00005 3.80512 3.34593 3.32922 2.71663 2.69955 2.57048 2.75056 2.54516 2.49650 2.50293 2.57394 2.95433 2.92404 2.90211 2.88270 2.06304 2.05486 2.86274 2.05236 2.05790 2.05661 2.05693 2.07889 2.64819 2.64383 2.63072 2.62744 2.04337 2.62350 2.04381 2.62336 2.04539 2.03908 2.04001 1.91015 2.13263 1.91011 2.23802 1.79356 1.79510 1.83472 1.85560 1.91376 1.94400 1.97360 1.93552 1.82614 1.92390 1.97181 1.87938 1.98287 1.87791 1.94463 1.93919 1.81759 1.78412 1.98976 1.99312 1.97475 1.88885 1.87597 1.89614 1.92610 1.90058 1.82723 1.89018 1.93265 2.01737 1.89091 1.90434 2.16714 2.08025 2.03474 2.12607 2.01942 2.13764 2.13734 2.06518 2.08064 2.06886 2.10287 2.11145 2.07162 2.10316 2.10839 1.92463 2.14196 2.21660 2.07608 2.09103 2.11608 2.00136 2.12653 2.15527 0.30474 2.36783 -1.82190 -0.60877 -2.77030 1.42554 3.07832 0.00570 -1.42293 0.67922 2.72932 1.63584 -2.54519 -0.49510 -0.00644 3.13435 -3.07372 0.06707 -0.00328 3.13074 0.00411 -3.13665 -0.00041 -3.13430 0.11299 -1.90310 2.27851 -1.88946 2.37764 0.27606 2.20023 0.18414 -1.91744 1.19327 -0.90472 -2.98726 -3.10044 1.08476 -0.99779 -0.88600 -2.98399 1.21666 3.01849 -0.17437 0.97729 -2.21558 -1.22076 1.86956 1.61961 -0.45273 -2.61257 -2.61666 1.59418 -0.56567 -0.53881 -2.61115 1.51219 -1.43001 0.64765 2.79027 0.64617 2.72383 -1.41673 2.80376 -1.40177 0.74085 -0.02422 3.10610 -3.11576 0.01456 -3.10819 0.02700 -0.01403 3.12116 3.12419 -0.01416 -0.00677 3.13807 0.00575 3.14065 -3.12938 0.00552 -3.14021 -0.00230 -0.00189 3.13602 3.14068 0.00280 0.00581 -3.13207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001585 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.887815e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 2.0136 1.7706 1.7617 1.4376 1.4285 1.3602 1.4555 1.3468 1.3211 1.3245 1.3621 1.5633 1.5473 1.5357 1.5254 1.0917 1.0874 1.5149 1.0861 1.089 1.0883 1.0885 1.1001 1.4014 1.3991 1.3921 1.3904 1.0813 1.3883 1.0815 1.3882 1.0824 1.079 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 109.448 122.1893 109.4409 128.2323 102.7636 102.8514 105.1227 106.3216 109.6504 111.3831 113.0792 110.8931 104.6309 110.2268 112.9796 107.6774 113.6121 107.5968 111.4196 111.1077 104.1377 102.2229 114.0054 114.1987 113.1439 108.2223 107.4849 108.6446 110.3554 108.895 104.6957 108.2985 110.7313 115.5851 108.341 109.1115 124.1661 119.1912 116.5819 121.8152 115.7036 122.4783 122.4606 118.3264 119.212 118.5366 120.4857 120.9774 118.695 120.5022 120.8016 110.2736 122.7252 127.0012 118.9501 119.8072 121.2423 114.6694 121.8412 123.4879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 12 12 12 8 8 8 11 18 6 6 6 18 18 18 6 6 11 11 5 5 20 20 18 18 4 4 4 11 11 11 13 13 13 4 4 4 9 9 9 13 13 13 4 4 9 9 11 11 8 8 8 21 21 21 22 22 22 1 1 1 9 9 9 23 23 23 8 8 15 15 8 8 14 14 2 2 13 13 13 13 28 28 14 14 29 29 15 15 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 12 12 12 6 6 11 11 11 11 11 11 18 18 18 18 20 20 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 11 13 10 26 27 20 20 8 24 25 8 24 25 7 31 7 31 7 32 5 31 6 32 10 21 22 10 21 22 10 21 22 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 1 12 23 1 12 23 1 12 23 4 26 27 4 26 27 4 26 27 2 16 2 16 17 28 17 28 19 29 19 29 19 30 19 30 3 17 3 17 3 16 3 17.4293 135.6376 -104.4191 -34.8549 -158.7009 81.703 176.3744 0.312 -81.5236 38.9243 156.3859 93.7478 -145.8044 -28.3428 -0.3514 179.5853 -176.1086 3.8282 -0.1807 179.3839 0.2231 -179.7103 -0.0208 -179.5773 6.4987 -109.01 130.5787 -108.2379 136.2534 15.8421 126.0895 10.5808 -109.8305 68.3746 -51.8327 -171.1546 -177.6341 62.1587 -57.1633 -50.7587 -170.9659 69.7121 172.9508 -9.9862 55.9969 -126.9401 -69.9383 107.1246 92.7871 -25.9501 -149.7018 -149.9398 91.323 -32.4287 -30.8872 -149.6245 86.6239 -81.9428 37.0989 159.8613 37.0149 156.0566 -81.181 160.6368 -80.3215 42.4409 -1.3934 177.9634 -178.5264 0.8304 -178.0841 1.5497 -0.8013 178.8325 179.0072 -0.8086 -0.3862 179.798 0.33 179.9464 -179.3007 0.3157 -179.9192 -0.1303 -0.1043 179.6845 179.945 0.1579 0.3298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2289.0603073060 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 -0.0451598086 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.861333 0.000000 9.625274 5.386756 0.000000 3.388678 4.619864 6.691795 0.000000 5.040232 4.206137 6.503976 2.949824 0.000000 5.263830 5.500215 7.170486 3.081848 1.360250 0.000000 7.190940 5.470881 6.210518 4.728794 2.191915 2.258889 0.000000 3.623568 3.205945 6.104004 1.437589 2.506653 3.262143 4.427280 0.000000 2.936836 3.183162 6.915719 2.383969 3.877726 4.670220 5.900005 1.563328 0.000000 2.013594 4.702159 7.924683 2.331014 4.653092 5.075873 6.716169 2.444524 1.525439 0.000000 3.854874 3.433149 6.794356 2.389812 1.455541 2.465427 3.607043 1.547344 2.569479 3.449608 0.000000 2.923436 5.209273 7.370652 1.428542 4.330628 4.452248 6.155014 2.339856 2.366508 1.514893 3.520415 0.000000 5.103184 2.777563 4.569809 2.431039 2.921270 3.772664 4.211050 1.535725 2.585483 3.624500 2.539216 3.283251 0.000000 5.986636 1.770583 4.011028 3.764005 3.647210 4.745203 4.656687 2.596044 3.188281 4.515456 3.247647 4.492941 1.401353 0.000000 5.909358 4.044651 4.018342 2.714005 3.429370 3.876616 4.190840 2.532118 3.699400 4.373429 3.506228 3.554065 1.399053 2.382384 0.000000 7.334793 2.685336 2.720087 4.870575 4.613615 5.619705 5.075011 3.878738 4.509973 5.760746 4.507142 5.582336 2.448854 1.392112 2.776049 0.000000 7.268971 4.541907 2.731727 4.098353 4.438502 4.894330 4.642561 3.833356 4.888456 5.646565 4.697595 4.844725 2.445112 2.773576 1.390380 2.419435 0.000000 6.313140 4.210633 5.892621 4.052738 1.346839 2.209928 1.324492 3.425529 4.791363 5.772828 2.521694 5.440224 3.274938 3.600039 3.649478 4.237899 4.278662 0.000000 7.875487 3.986787 1.761747 4.982936 4.931897 5.665980 5.056141 4.342369 5.199308 6.221755 5.089718 5.707507 2.808084 2.389948 2.390361 1.388288 1.388220 4.529260 0.000000 6.581750 6.073474 6.963286 4.180971 2.095131 1.321087 1.362068 4.274172 5.768006 6.290881 3.498306 5.579185 4.393460 5.190934 4.258329 5.795519 4.961761 2.100483 5.679011 0.000000 3.832875 2.918712 6.404057 3.043779 4.588372 5.453102 6.433742 2.194538 1.091720 2.128429 3.395971 2.843830 2.581828 2.884510 3.650528 4.051033 4.634658 5.310020 4.779575 6.439433 0.000000 2.927656 3.010830 7.511580 3.212309 4.045666 4.971846 6.117855 2.225693 1.087381 2.199579 2.610689 3.306995 3.265756 3.571414 4.531665 4.930584 5.673841 4.914435 5.818978 6.073987 1.758414 0.000000 2.510456 5.193326 8.366466 3.296586 5.703398 6.149816 7.743927 3.382843 2.203286 1.086060 4.470923 2.196184 4.352672 5.099330 5.060594 6.261855 6.228282 6.775238 6.736337 7.349217 2.368240 2.762988 0.000000 3.125993 4.291624 7.841464 2.548800 2.072634 2.626084 4.221939 2.158142 2.803463 3.288277 1.088989 3.485686 3.466467 4.265346 4.350336 5.562281 5.626579 3.303649 6.120970 3.835883 3.818287 2.708418 4.331067 0.000000 4.341505 2.760202 6.818149 3.339902 2.062736 3.298220 3.925254 2.179494 2.789061 3.962500 1.088302 4.326334 2.864086 3.086813 4.044930 4.339094 5.074139 2.665942 5.176353 4.133522 3.468471 2.477099 4.874093 1.771408 0.000000 2.982501 6.254987 8.215365 2.049859 4.861925 4.696428 6.610987 3.251722 3.344901 2.214470 4.195793 1.088481 4.241062 5.516577 4.326161 6.576495 5.597361 6.048394 6.590342 5.834344 3.894143 4.175706 2.742939 3.950355 5.098695 0.000000 3.871793 5.276266 6.824250 2.088910 4.934169 5.120041 6.577777 2.787114 2.757832 2.133993 4.204310 1.100096 3.241925 4.367722 3.288012 5.269980 4.400380 5.881111 5.263662 6.112682 2.812350 3.814273 2.421510 4.380462 4.927101 1.783003 0.000000 5.638810 4.909973 4.869209 2.276575 3.488594 3.562121 4.294466 2.689571 3.913269 4.229651 3.650036 3.104429 2.135927 3.362923 1.081300 3.857292 2.137716 3.950683 3.369328 4.023941 4.044849 4.825125 4.957775 4.289870 4.421826 3.658499 2.905537 0.000000 8.077707 2.788830 2.864378 5.850960 5.395692 6.492215 5.751152 4.747694 5.201766 6.541415 5.248881 6.521146 3.423984 2.152991 3.857561 1.081537 3.401731 4.887830 2.154691 6.613210 4.663881 5.467258 6.974305 6.302219 4.888038 7.546538 6.208199 4.938792 0.000000 7.974650 5.624043 2.881160 4.685734 5.128473 5.348143 5.058928 4.684223 5.780504 6.365782 5.539104 5.376012 3.421203 3.855919 2.152298 3.401344 1.082374 4.949685 2.153491 5.271692 5.549286 6.628034 6.924730 6.404614 6.016644 5.984799 4.862283 2.467513 4.298457 0.000000 6.688436 3.538574 5.515013 4.586322 2.132979 3.236711 2.153792 3.658543 4.835246 6.029932 2.841538 5.883322 3.283027 3.167210 3.867408 3.697601 4.319659 1.079031 4.230944 3.158909 5.206257 4.841797 6.959111 3.750133 2.583085 6.624725 6.237573 4.422450 4.158702 5.113211 0.000000 7.256831 7.133263 7.586859 4.870962 3.136102 2.101290 2.154810 5.183728 6.677771 7.050413 4.487190 6.203517 5.305671 6.168273 4.977992 6.692564 5.594345 3.142626 6.420519 1.079526 7.362015 7.034523 8.100702 4.702480 5.179633 6.304683 6.727035 4.587865 7.530898 5.720834 4.172606 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:4.2531,-.5162,-.0795;-.9819,-1.5054,2.3643;-5.3252,-1.135,-.8005;1.1942,.2915,-1.2935;.0682,2.1938,.6598;.4359,3.1026,-.2831;-1.5861,3.6292,.575;.649,-.1432,-.0363;1.4875,-1.4023,.3583;2.5915,-1.4746,-.692;.8734,1.0191,.9602;1.9578,-.7678,-1.8726;-.8482,-.4438,-.1989;-1.6475,-1.0218,.7964;-1.4935,-.0744,-1.384;-3.0116,-1.2412,.626;-2.8537,-.2783,-1.5879;-1.1404,2.5244,1.1538;-3.5992,-.8643,-.574;-.5852,3.9407,-.2946;.8805,-2.3048,.2639;1.8596,-1.3616,1.3792;2.9312,-2.4835,-.9071;1.9229,1.3081,.9273;.6264,.7033,1.972;2.6529,-.3354,-2.5899;1.3018,-1.4819,-2.3921;-.9071,.3918,-2.1637;-3.5975,-1.6929,1.415;-3.3208,.0208,-2.5174;-1.6395,1.9421,1.9128;-.6062,4.8039,-.9425; 0.3612100 0.1394377 0.1220956 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 2.60D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.14D-07 NBFU= 551 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 560 560 560 560 560 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92362903039 -4236.92362903 1 4.228526448587e+03 -1.464527999363e+04 3.890821939272e+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. 9873 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 4.34D-14 1.01D-09 XBig12= 2.58D+02 7.08D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.34D-14 1.01D-09 XBig12= 5.60D+01 1.23D+00. 96 vectors produced by pass 2 Test12= 4.34D-14 1.01D-09 XBig12= 5.68D-01 5.69D-02. 96 vectors produced by pass 3 Test12= 4.34D-14 1.01D-09 XBig12= 4.88D-03 4.89D-03. 96 vectors produced by pass 4 Test12= 4.34D-14 1.01D-09 XBig12= 1.44D-05 2.69D-04. 96 vectors produced by pass 5 Test12= 4.34D-14 1.01D-09 XBig12= 2.63D-08 1.20D-05. 51 vectors produced by pass 6 Test12= 4.34D-14 1.01D-09 XBig12= 4.26D-11 5.67D-07. 3 vectors produced by pass 7 Test12= 4.34D-14 1.01D-09 XBig12= 6.29D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 630 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.719 6.074 238.661 9.788 -28.774 267.952 382.350 11.186 273.102 11.593 -39.786 323.674 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100548.400S Sat Jul 3 20:57:29 2021 -482.81840 -101.56804 -101.56457 -62.47142 -56.29157 -56.28792 -56.28791 -19.14183 -14.40643 -14.34417 -14.31361 -10.26357 -10.25764 -10.25217 -10.24204 -10.24065 -10.23098 -10.22574 -10.22258 -10.21047 -10.20339 -10.19542 -10.19375 -10.19233 -9.48300 -9.47912 -8.68098 -7.24747 -7.24366 -7.23789 -7.23745 -7.23401 -7.23362 -6.51168 -6.49974 -6.49968 -2.62265 -2.61931 -2.61926 -2.60979 -2.60978 -1.08894 -1.06399 -0.92093 -0.91319 -0.88523 -0.85501 -0.84001 -0.83221 -0.80030 -0.76202 -0.74727 -0.74362 -0.70785 -0.64178 -0.63242 -0.62811 -0.60985 -0.60323 -0.58392 -0.54954 -0.53056 -0.51332 -0.50832 -0.49359 -0.48312 -0.47797 -0.46230 -0.45800 -0.44708 -0.43902 -0.43297 -0.42252 -0.42117 -0.41329 -0.40284 -0.38928 -0.38449 -0.37561 -0.37168 -0.35127 -0.34628 -0.33890 -0.33229 -0.33107 -0.32579 -0.30359 -0.29414 -0.29288 -0.28387 -0.27896 -0.27202 -0.26995 -0.25913 -0.03932 -0.03730 -0.02895 -0.01362 -0.01095 -0.00049 0.00934 0.01374 0.01886 0.02281 0.02943 0.03278 0.03565 0.03760 0.04121 0.04580 0.05351 0.05799 0.06033 0.06178 0.06469 0.06672 0.07043 0.07798 0.08029 0.08305 0.08553 0.09150 0.09264 0.09788 0.10331 0.10568 0.10756 0.11278 0.11406 0.11934 0.11974 0.12907 0.13155 0.13369 0.13682 0.13973 0.14423 0.14879 0.15303 0.15386 0.15799 0.16142 0.16366 0.16679 0.16976 0.17392 0.17435 0.17770 0.18358 0.18648 0.19109 0.19434 0.19714 0.20200 0.20458 0.20660 0.20886 0.21337 0.21435 0.21505 0.22002 0.22064 0.22710 0.22973 0.23120 0.23962 0.24313 0.24390 0.24776 0.25236 0.25275 0.25504 0.25933 0.26259 0.26541 0.27070 0.27219 0.27731 0.27862 0.28409 0.28755 0.28915 0.29294 0.29984 0.30408 0.31117 0.31284 0.31803 0.32113 0.32422 0.33047 0.33443 0.34058 0.34214 0.34944 0.35859 0.36419 0.36858 0.37449 0.37893 0.38958 0.40443 0.40774 0.41887 0.42179 0.43110 0.43590 0.44132 0.44935 0.45243 0.45653 0.46384 0.46913 0.47032 0.47714 0.48900 0.49464 0.50200 0.50543 0.51617 0.52215 0.52958 0.54409 0.55160 0.55319 0.56126 0.57223 0.57767 0.58467 0.58738 0.59845 0.60261 0.60807 0.61425 0.62556 0.63054 0.63594 0.63947 0.64342 0.64840 0.65578 0.66485 0.66796 0.67211 0.67345 0.68193 0.68643 0.69368 0.70126 0.70946 0.71272 0.71580 0.71768 0.72206 0.73809 0.73892 0.74061 0.75383 0.76062 0.76533 0.77061 0.77875 0.78446 0.78768 0.80902 0.82090 0.83354 0.84108 0.85485 0.85643 0.85888 0.85957 0.86381 0.87251 0.87472 0.87604 0.88802 0.89827 0.90034 0.90789 0.91458 0.91594 0.92620 0.93296 0.93725 0.94642 0.95163 0.96115 0.96540 0.97511 0.98796 0.99013 0.99955 1.01020 1.01377 1.02600 1.02862 1.04508 1.05498 1.06626 1.07377 1.09973 1.10464 1.12032 1.12529 1.13731 1.15634 1.17503 1.18032 1.19630 1.19813 1.21774 1.22979 1.23721 1.25748 1.27135 1.28608 1.28908 1.31004 1.31961 1.32798 1.34120 1.35284 1.35885 1.36488 1.37759 1.40750 1.41712 1.42750 1.46848 1.47652 1.49052 1.50184 1.52283 1.53112 1.53833 1.54903 1.55027 1.55838 1.57037 1.57718 1.58117 1.59003 1.59589 1.61357 1.62666 1.62815 1.63715 1.65691 1.67452 1.68184 1.68672 1.69912 1.70241 1.70997 1.72834 1.74594 1.75252 1.77104 1.77516 1.78596 1.79290 1.79567 1.81115 1.81715 1.83737 1.84348 1.84995 1.87516 1.88254 1.88470 1.90610 1.91525 1.92223 1.94544 1.95208 1.96261 1.97117 1.98105 1.98286 1.99039 2.01040 2.02035 2.03207 2.04068 2.06197 2.07020 2.07614 2.09506 2.12430 2.13948 2.14042 2.16338 2.17848 2.19828 2.21068 2.22795 2.23757 2.25375 2.26245 2.27684 2.29547 2.30605 2.31284 2.31795 2.32854 2.33578 2.34449 2.36759 2.37828 2.39944 2.40164 2.42525 2.45033 2.45617 2.46999 2.47681 2.51893 2.52770 2.53441 2.54465 2.56177 2.57389 2.57698 2.59597 2.60674 2.61872 2.62975 2.64147 2.64946 2.68033 2.69250 2.70155 2.72095 2.73316 2.73919 2.75066 2.75783 2.76813 2.78712 2.79043 2.79998 2.81022 2.82240 2.82543 2.83823 2.86118 2.86452 2.86625 2.87987 2.90063 2.91841 2.92639 2.93502 2.94066 2.95664 2.98314 3.00909 3.03109 3.05776 3.07148 3.10328 3.10965 3.12875 3.13710 3.15408 3.16924 3.18875 3.21957 3.24429 3.25996 3.29346 3.31904 3.33232 3.38681 3.44189 3.52850 3.53400 3.56380 3.57746 3.66139 3.67791 3.71041 3.77021 3.80206 3.80958 3.82925 3.84806 3.86977 3.87218 3.95142 4.01194 4.05441 4.07668 4.09330 4.10085 4.14744 4.16825 4.20083 4.21076 4.21787 4.30422 4.32437 4.35616 4.42388 4.47134 4.57015 4.64601 4.81015 4.82717 5.09005 5.21785 5.44270 5.47786 5.67594 6.79741 7.60959 7.63608 7.76145 9.77719 9.84843 23.51834 23.77186 23.81225 23.87648 23.88402 23.90855 23.92855 23.94548 23.95625 23.96300 24.03409 24.06778 24.15473 25.84259 25.97365 26.10957 26.32226 26.61986 26.79931 35.48748 35.54302 35.68155 48.05544 49.99185 215.77003 215.85590 289.80627 289.83443 289.974091020 .87394 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 -0.116764 0.233652 0.403983 -0.055670 0.258851 -0.284592 -0.237433 0.492494 -0.417529 -0.099692 -0.820077 -0.307111 0.702983 -0.522998 -0.643739 -0.137015 -1.183533 -0.191102 0.492714 -0.020884 0.223422 0.220927 0.234687 0.222620 0.224594 0.206655 0.190038 0.183108 0.195437 0.182740 0.196928 0.172305 -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 -0.116764 0.233652 0.403983 -0.055670 0.258851 -0.284592 -0.237433 0.492494 0.026819 0.134995 -0.372863 0.089582 0.702983 -0.522998 -0.460630 0.058422 -1.000792 0.005826 0.492714 0.151421 0.00000 3.34000299e-01 -2.34197176e+00 -7.62220522e-02 3.41718835e+02 6.07384972e+00 2.38661146e+02 9.78760721e+00 -2.87736476e+01 2.67951997e+02 -5.9487 -2.4911 -0.0065 -0.0023 -0.0014 8.6349 27.2055 34.2319 46.1305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1953 34.0221 46.0059 64.6912 76.7352 100.3988 106.7521 130.4684 172.2843 178.8396 182.8701 207.0685 285.8962 305.8399 316.0462 333.1808 343.9561 368.6504 401.3969 412.8568 460.9325 489.1512 516.4648 520.7142 563.6903 610.6714 663.3412 678.0933 691.7289 718.1713 737.3816 747.7754 785.0827 798.3618 839.3505 843.5452 876.1683 884.7354 891.6868 903.2167 943.0882 945.5339 980.9191 989.3911 1011.7676 1029.7509 1040.2798 1050.3488 1075.2301 1091.2282 1119.0610 1120.7961 1147.4208 1163.2627 1191.7372 1210.0019 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0.0210 0.0414 0.0400 0.0998 0.1147 0.1595 0.1275 0.4357 0.3664 0.3222 0.1876 0.2044 0.4241 0.3095 0.9815 0.2561 0.3797 0.5699 0.5259 0.9689 0.9081 0.7978 1.0036 1.7131 1.0298 1.8680 1.3513 1.7981 2.0221 2.0563 0.7158 0.7866 0.6641 0.6650 0.9956 0.6777 1.8415 2.3985 1.2204 0.8145 2.7302 2.0998 2.3685 2.1652 2.3126 1.9256 1.7051 1.9020 1.5980 1.2192 1.4902 1.2422 1.4317 1.4015 1.6603 1.4441 1.6059 1.8259 1.6215 6.3394 1.7132 2.1559 1.6291 1.8403 2.3213 2.9926 2.2125 1.5932 1.8284 3.1840 1.4448 4.8381 11.3803 10.0489 5.6407 5.9389 6.0015 6.3209 6.3903 6.3825 6.5045 6.5866 6.6498 6.6695 6.8133 6.8965 0.9773 1.6611 1.1177 1.0914 2.2228 1.6320 0.6291 0.2605 0.0876 3.1975 0.8279 1.2293 0.3872 1.1307 2.5701 9.8342 0.3436 27.3978 6.7838 0.1385 14.7431 36.2814 25.1758 7.9444 4.3516 18.0424 24.8719 14.3101 33.4492 6.3231 8.2418 1.3564 86.2062 61.8015 24.5978 32.0270 21.2674 24.5136 16.2148 11.4371 34.8200 16.4036 1.9680 0.6582 23.9486 88.9550 68.0227 73.6507 40.6669 35.5065 105.3570 36.4709 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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 -4236.923629 2.812E-9 1.131E-5 0.2366413 0.2541648 -4236.6694642 -4236.66852 -4236.7353711 -10.502658,-2.7624692,13.2651272,-0.7114419,0.7049608,0.6209133 C01 [X(C13H12Br1Cl2N3O1)] -0.4366964 2.3057948 -0.3079027 -0.6922005 -0.1561766 0.1325363 -0.2364818 -0.2998511 0.0994697 0.1631839 0.0804439 -0.314423 -0.2841046 0.0783266 0.2878702 0.1063359 -0.2277546 -0.2872433 0.3149139 -0.2914943 -0.7946171 -1.0886088 -0.1892944 0.1942945 -0.185898 -0.1324678 0.0107341 0.1699878 0.0084611 -0.1621953 -1.1035102 0.2142663 -0.3110248 0.175426 -0.7088077 0.0610583 -0.4898268 0.1361745 -1.0099606 -0.3651158 0.3651461 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-0.073256 -0.0844126 0.0049537 0.0464796 -0.063033 -0.0883899 0.1289094 0.0698945 -0.0462428 0.1034235 0.0687489 0.106854 -0.0432538 0.1492043 -0.0253824 -0.0215971 -0.025193 0.1304286 -0.0645 -0.0259235 -0.0517927 0.0734028 0.0969452 -0.036167 -0.0214237 -0.0331499 0.1500443 -0.0489957 -0.0199732 -0.0509228 0.1015223 0.0748255 0.0075697 0.0698084 0.0102678 0.1566776 -0.0529158 0.0597196 -0.0524352 0.0551459 0.1314399 -0.0046761 -0.0265706 0.0144658 0.1057929 -0.0561403 -0.0203722 -0.0732748 0.1604055 0.1206928 0.0178388 -0.026799 0.0049936 0.0536623 -0.0737481 -0.0257199 -0.0772154 0.1231148 340.6066809|9.6800823|245.4528464|-13.3133853|30.5094343|262.2724503 0.000001887 0.000017215 0.000018386 0.000017627 0.000001826 0.000000957 0.000004179 -0.000019312 -0.000020863 -0.000008618 0.000000213 0.000017209 -0.000025988 -0.000023401 0.000022482 -0.000001762 0.000020389 -0.000014034 -0.000015331 -0.000017922 0.000010179 0.000007058 -0.000004426 0.000001476 0.000009794 0.000018636 0.000004040 -0.000004332 0.000006869 0.000012547 0.000005143 -0.000004363 0.000002485 -0.000001116 0.000010649 0.000004210 -0.000002636 -0.000000977 -0.000007336 0.000009910 0.000000349 -0.000000786 -0.000006140 -0.000006059 -0.000006086 0.000010029 -0.000007405 -0.000009252 -0.000004910 -0.000012986 -0.000012269 0.000015353 0.000022047 -0.000032448 0.000007315 -0.000013097 -0.000013149 -0.000015629 -0.000006717 0.000003208 0.000007905 0.000006206 0.000007136 0.000011080 0.000007522 0.000006379 0.000008656 0.000013111 0.000009102 -0.000001210 0.000011714 0.000005927 0.000006665 0.000004168 0.000007391 -0.000007486 0.000011363 0.000008801 -0.000002802 0.000006391 0.000004197 -0.000010527 -0.000005560 -0.000002987 0.000013412 -0.000013346 -0.000013501 -0.000009321 -0.000013944 -0.000011903 0.000001390 -0.000005776 -0.000001556 -0.000019595 -0.000003380 0.000000057 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:-4.2015,.3088,-.0905;1.0257,1.7606,2.1284;5.3274,1.2472,-1.073;-1.1311,-.492,-1.2799;.109,-2.1347,.8331;-.2346,-3.1502,-.0041;1.8225,-3.5013,.8605;-.5844,.0921,-.0855;-1.4701,1.3492,.1961;-2.5936,1.2672,-.8325;-.7414,-.9697,1.029;-1.9497,.4695,-1.9479;.8954,.4363,-.3096;1.6854,1.1463,.6045;1.5362,-.026,-1.4641;3.0356,1.4035,.3838;2.8827,.2121,-1.7164;1.3389,-2.3622,1.3326;3.6188,.9298,-.7837;.8216,-3.942,.0486;-.9045,2.2616,-.0028;-1.8229,1.3984,1.2234;-2.9804,2.2336,-1.1423;-1.7776,-1.3039,1.048;-.4914,-.5415,1.9977;-2.6373,-.0629,-2.6025;-1.3341,1.1529,-2.5514;.9577,-.594,-2.1796;3.6145,1.9579,1.11;3.3467,-.1614,-2.6202;1.8249,-1.6847,2.0176;.8693,-4.8656,-.5081; Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N: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:-4.2015,.3088,-.0905;1.0257,1.7606,2.1284;5.3274,1.2472,-1.073;-1.1311,-.492,-1.2799;.109,-2.1347,.8331;-.2346,-3.1502,-.0041;1.8225,-3.5013,.8605;-.5844,.0921,-.0855;-1.4701,1.3492,.1961;-2.5936,1.2672,-.8325;-.7414,-.9697,1.029;-1.9497,.4695,-1.9479;.8954,.4363,-.3096;1.6854,1.1463,.6045;1.5362,-.026,-1.4641;3.0356,1.4035,.3838;2.8826,.2121,-1.7164;1.3389,-2.3622,1.3326;3.6188,.9298,-.7837;.8216,-3.942,.0486;-.9045,2.2616,-.0028;-1.8229,1.3984,1.2234;-2.9804,2.2336,-1.1423;-1.7776,-1.3039,1.048;-.4914,-.5415,1.9977;-2.6373,-.0629,-2.6025;-1.3341,1.1529,-2.5514;.9577,-.594,-2.1796;3.6145,1.9579,1.11;3.3467,-.1614,-2.6202;1.8249,-1.6847,2.0176;.8693,-4.8656,-.5081; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bromuconazole_cis CONF13 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2289.0603073060 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 -0.0451598086 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.861333 0.000000 9.625274 5.386756 0.000000 3.388678 4.619864 6.691795 0.000000 5.040232 4.206137 6.503976 2.949824 0.000000 5.263830 5.500215 7.170486 3.081848 1.360250 0.000000 7.190940 5.470881 6.210518 4.728794 2.191915 2.258889 0.000000 3.623568 3.205945 6.104004 1.437589 2.506653 3.262143 4.427280 0.000000 2.936836 3.183162 6.915719 2.383969 3.877726 4.670220 5.900005 1.563328 0.000000 2.013594 4.702159 7.924683 2.331014 4.653092 5.075873 6.716169 2.444524 1.525439 0.000000 3.854874 3.433149 6.794356 2.389812 1.455541 2.465427 3.607043 1.547344 2.569479 3.449608 0.000000 2.923436 5.209273 7.370652 1.428542 4.330628 4.452248 6.155014 2.339856 2.366508 1.514893 3.520415 0.000000 5.103184 2.777563 4.569809 2.431039 2.921270 3.772664 4.211050 1.535725 2.585483 3.624500 2.539216 3.283251 0.000000 5.986636 1.770583 4.011028 3.764005 3.647210 4.745203 4.656687 2.596044 3.188281 4.515456 3.247647 4.492941 1.401353 0.000000 5.909358 4.044651 4.018342 2.714005 3.429370 3.876616 4.190840 2.532118 3.699400 4.373429 3.506228 3.554065 1.399053 2.382384 0.000000 7.334793 2.685336 2.720087 4.870575 4.613615 5.619705 5.075011 3.878738 4.509973 5.760746 4.507142 5.582336 2.448854 1.392112 2.776049 0.000000 7.268971 4.541907 2.731727 4.098353 4.438502 4.894330 4.642561 3.833356 4.888456 5.646565 4.697595 4.844725 2.445112 2.773576 1.390380 2.419435 0.000000 6.313140 4.210633 5.892621 4.052738 1.346839 2.209928 1.324492 3.425529 4.791363 5.772828 2.521694 5.440224 3.274938 3.600039 3.649478 4.237899 4.278662 0.000000 7.875487 3.986787 1.761747 4.982936 4.931897 5.665980 5.056141 4.342369 5.199308 6.221755 5.089718 5.707507 2.808084 2.389948 2.390361 1.388288 1.388220 4.529260 0.000000 6.581750 6.073474 6.963286 4.180971 2.095131 1.321087 1.362068 4.274172 5.768006 6.290881 3.498306 5.579185 4.393460 5.190934 4.258329 5.795519 4.961761 2.100483 5.679011 0.000000 3.832875 2.918712 6.404057 3.043779 4.588372 5.453102 6.433742 2.194538 1.091720 2.128429 3.395971 2.843830 2.581828 2.884510 3.650528 4.051033 4.634658 5.310020 4.779575 6.439433 0.000000 2.927656 3.010830 7.511580 3.212309 4.045666 4.971846 6.117855 2.225693 1.087381 2.199579 2.610689 3.306995 3.265756 3.571414 4.531665 4.930584 5.673841 4.914435 5.818978 6.073987 1.758414 0.000000 2.510456 5.193326 8.366466 3.296586 5.703398 6.149816 7.743927 3.382843 2.203286 1.086060 4.470923 2.196184 4.352672 5.099330 5.060594 6.261855 6.228282 6.775238 6.736337 7.349217 2.368240 2.762988 0.000000 3.125993 4.291624 7.841464 2.548800 2.072634 2.626084 4.221939 2.158142 2.803463 3.288277 1.088989 3.485686 3.466467 4.265346 4.350336 5.562281 5.626579 3.303649 6.120970 3.835883 3.818287 2.708418 4.331067 0.000000 4.341505 2.760202 6.818149 3.339902 2.062736 3.298220 3.925254 2.179494 2.789061 3.962500 1.088302 4.326334 2.864086 3.086813 4.044930 4.339094 5.074139 2.665942 5.176353 4.133522 3.468471 2.477099 4.874093 1.771408 0.000000 2.982501 6.254987 8.215365 2.049859 4.861925 4.696428 6.610987 3.251722 3.344901 2.214470 4.195793 1.088481 4.241062 5.516577 4.326161 6.576495 5.597361 6.048394 6.590342 5.834344 3.894143 4.175706 2.742939 3.950355 5.098695 0.000000 3.871793 5.276266 6.824250 2.088910 4.934169 5.120041 6.577777 2.787114 2.757832 2.133993 4.204310 1.100096 3.241925 4.367722 3.288012 5.269980 4.400380 5.881111 5.263662 6.112682 2.812350 3.814273 2.421510 4.380462 4.927101 1.783003 0.000000 5.638810 4.909973 4.869209 2.276575 3.488594 3.562121 4.294466 2.689571 3.913269 4.229651 3.650036 3.104429 2.135927 3.362923 1.081300 3.857292 2.137716 3.950683 3.369328 4.023941 4.044849 4.825125 4.957775 4.289870 4.421826 3.658499 2.905537 0.000000 8.077707 2.788830 2.864378 5.850960 5.395692 6.492215 5.751152 4.747694 5.201766 6.541415 5.248881 6.521146 3.423984 2.152991 3.857561 1.081537 3.401731 4.887830 2.154691 6.613210 4.663881 5.467258 6.974305 6.302219 4.888038 7.546538 6.208199 4.938792 0.000000 7.974650 5.624043 2.881160 4.685734 5.128473 5.348143 5.058928 4.684223 5.780504 6.365782 5.539104 5.376012 3.421203 3.855919 2.152298 3.401344 1.082374 4.949685 2.153491 5.271692 5.549286 6.628034 6.924730 6.404614 6.016644 5.984799 4.862283 2.467513 4.298457 0.000000 6.688436 3.538574 5.515013 4.586322 2.132979 3.236711 2.153792 3.658543 4.835246 6.029932 2.841538 5.883322 3.283027 3.167210 3.867408 3.697601 4.319659 1.079031 4.230944 3.158909 5.206257 4.841797 6.959111 3.750133 2.583085 6.624725 6.237573 4.422450 4.158702 5.113211 0.000000 7.256831 7.133263 7.586859 4.870962 3.136102 2.101290 2.154810 5.183728 6.677771 7.050413 4.487190 6.203517 5.305671 6.168273 4.977992 6.692564 5.594345 3.142626 6.420519 1.079526 7.362015 7.034523 8.100702 4.702480 5.179633 6.304683 6.727035 4.587865 7.530898 5.720834 4.172606 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:4.2531,-.5162,-.0795;-.9819,-1.5054,2.3643;-5.3252,-1.135,-.8005;1.1942,.2915,-1.2935;.0682,2.1938,.6598;.4359,3.1026,-.2831;-1.5861,3.6292,.575;.649,-.1432,-.0363;1.4875,-1.4023,.3583;2.5915,-1.4746,-.692;.8734,1.0191,.9602;1.9578,-.7678,-1.8726;-.8482,-.4438,-.1989;-1.6475,-1.0218,.7964;-1.4935,-.0744,-1.384;-3.0116,-1.2412,.626;-2.8537,-.2783,-1.5879;-1.1404,2.5244,1.1538;-3.5992,-.8643,-.574;-.5852,3.9407,-.2946;.8805,-2.3048,.2639;1.8596,-1.3616,1.3792;2.9312,-2.4835,-.9071;1.9229,1.3081,.9273;.6264,.7033,1.972;2.6529,-.3354,-2.5899;1.3018,-1.4819,-2.3921;-.9071,.3918,-2.1637;-3.5975,-1.6929,1.415;-3.3208,.0208,-2.5174;-1.6395,1.9421,1.9128;-.6062,4.8039,-.9425; 0.3612100 0.1394377 0.1220956 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 2.60D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.14D-07 NBFU= 551 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 560 560 560 560 560 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92362903060 -4236.92362903 1 4.228526448168e+03 -1.464527999363e+04 3.890821939691e+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. PT1080.500S Sat Jul 3 20:58:42 2021 -482.81840 -101.56804 -101.56457 -62.47142 -56.29157 -56.28792 -56.28791 -19.14183 -14.40643 -14.34417 -14.31361 -10.26357 -10.25765 -10.25217 -10.24204 -10.24065 -10.23098 -10.22574 -10.22258 -10.21047 -10.20339 -10.19542 -10.19375 -10.19233 -9.48300 -9.47912 -8.68098 -7.24747 -7.24366 -7.23789 -7.23745 -7.23401 -7.23362 -6.51168 -6.49974 -6.49968 -2.62265 -2.61931 -2.61926 -2.60979 -2.60978 -1.08894 -1.06399 -0.92093 -0.91319 -0.88523 -0.85501 -0.84001 -0.83221 -0.80030 -0.76202 -0.74727 -0.74362 -0.70785 -0.64178 -0.63242 -0.62811 -0.60985 -0.60323 -0.58392 -0.54954 -0.53056 -0.51332 -0.50832 -0.49359 -0.48312 -0.47797 -0.46230 -0.45800 -0.44708 -0.43902 -0.43297 -0.42252 -0.42117 -0.41329 -0.40284 -0.38928 -0.38449 -0.37561 -0.37168 -0.35127 -0.34628 -0.33890 -0.33229 -0.33107 -0.32579 -0.30359 -0.29414 -0.29288 -0.28387 -0.27896 -0.27202 -0.26995 -0.25913 -0.03932 -0.03730 -0.02895 -0.01362 -0.01095 -0.00049 0.00934 0.01374 0.01886 0.02281 0.02943 0.03278 0.03565 0.03760 0.04121 0.04580 0.05351 0.05799 0.06033 0.06178 0.06469 0.06672 0.07043 0.07798 0.08029 0.08305 0.08553 0.09150 0.09264 0.09788 0.10331 0.10568 0.10756 0.11278 0.11406 0.11934 0.11974 0.12907 0.13155 0.13369 0.13682 0.13973 0.14423 0.14879 0.15303 0.15386 0.15799 0.16142 0.16366 0.16679 0.16976 0.17392 0.17435 0.17770 0.18358 0.18648 0.19109 0.19434 0.19714 0.20200 0.20458 0.20660 0.20886 0.21337 0.21435 0.21505 0.22002 0.22064 0.22710 0.22973 0.23120 0.23962 0.24313 0.24390 0.24776 0.25236 0.25275 0.25504 0.25933 0.26259 0.26541 0.27070 0.27219 0.27731 0.27862 0.28409 0.28755 0.28915 0.29294 0.29984 0.30408 0.31117 0.31284 0.31803 0.32113 0.32422 0.33047 0.33443 0.34058 0.34214 0.34944 0.35859 0.36419 0.36858 0.37449 0.37893 0.38958 0.40443 0.40774 0.41887 0.42179 0.43110 0.43590 0.44132 0.44935 0.45243 0.45653 0.46384 0.46913 0.47032 0.47714 0.48900 0.49464 0.50200 0.50543 0.51617 0.52215 0.52958 0.54409 0.55160 0.55319 0.56126 0.57223 0.57767 0.58467 0.58738 0.59845 0.60261 0.60807 0.61425 0.62556 0.63054 0.63594 0.63947 0.64342 0.64840 0.65578 0.66485 0.66796 0.67211 0.67345 0.68193 0.68643 0.69368 0.70126 0.70946 0.71272 0.71580 0.71768 0.72206 0.73809 0.73892 0.74061 0.75383 0.76062 0.76533 0.77061 0.77875 0.78446 0.78768 0.80902 0.82090 0.83354 0.84108 0.85485 0.85643 0.85888 0.85957 0.86381 0.87251 0.87472 0.87604 0.88802 0.89827 0.90034 0.90789 0.91458 0.91594 0.92620 0.93296 0.93725 0.94642 0.95163 0.96115 0.96540 0.97511 0.98796 0.99013 0.99955 1.01020 1.01377 1.02600 1.02862 1.04508 1.05498 1.06626 1.07377 1.09973 1.10464 1.12032 1.12529 1.13731 1.15634 1.17503 1.18032 1.19630 1.19813 1.21774 1.22979 1.23721 1.25748 1.27135 1.28608 1.28908 1.31004 1.31961 1.32798 1.34120 1.35284 1.35885 1.36488 1.37759 1.40750 1.41712 1.42750 1.46848 1.47652 1.49052 1.50184 1.52283 1.53112 1.53833 1.54903 1.55027 1.55838 1.57037 1.57718 1.58117 1.59003 1.59589 1.61357 1.62666 1.62815 1.63715 1.65691 1.67452 1.68184 1.68672 1.69912 1.70241 1.70997 1.72834 1.74594 1.75252 1.77104 1.77516 1.78596 1.79290 1.79567 1.81115 1.81715 1.83737 1.84348 1.84995 1.87516 1.88254 1.88470 1.90610 1.91525 1.92223 1.94544 1.95208 1.96261 1.97117 1.98105 1.98286 1.99039 2.01040 2.02035 2.03207 2.04068 2.06197 2.07020 2.07614 2.09506 2.12430 2.13948 2.14042 2.16338 2.17848 2.19828 2.21068 2.22795 2.23757 2.25375 2.26245 2.27684 2.29547 2.30605 2.31284 2.31795 2.32854 2.33578 2.34449 2.36759 2.37828 2.39944 2.40164 2.42525 2.45033 2.45617 2.46999 2.47681 2.51893 2.52770 2.53441 2.54465 2.56177 2.57389 2.57698 2.59597 2.60674 2.61872 2.62975 2.64147 2.64946 2.68033 2.69250 2.70155 2.72095 2.73316 2.73919 2.75066 2.75783 2.76813 2.78712 2.79043 2.79998 2.81022 2.82240 2.82543 2.83823 2.86118 2.86452 2.86625 2.87987 2.90063 2.91841 2.92639 2.93502 2.94066 2.95664 2.98314 3.00909 3.03109 3.05776 3.07148 3.10328 3.10965 3.12875 3.13710 3.15408 3.16924 3.18875 3.21957 3.24429 3.25996 3.29346 3.31904 3.33232 3.38681 3.44189 3.52850 3.53400 3.56380 3.57746 3.66139 3.67791 3.71041 3.77021 3.80206 3.80958 3.82925 3.84806 3.86977 3.87218 3.95142 4.01194 4.05441 4.07668 4.09330 4.10085 4.14744 4.16825 4.20083 4.21076 4.21787 4.30422 4.32437 4.35616 4.42388 4.47134 4.57015 4.64601 4.81015 4.82717 5.09005 5.21785 5.44270 5.47786 5.67594 6.79741 7.60959 7.63608 7.76145 9.77719 9.84843 23.51834 23.77186 23.81225 23.87648 23.88402 23.90855 23.92855 23.94548 23.95625 23.96300 24.03409 24.06778 24.15473 25.84259 25.97365 26.10957 26.32226 26.61986 26.79931 35.48748 35.54302 35.68155 48.05544 49.99185 215.77003 215.85590 289.80627 289.83443 289.974091020 .87394 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 -0.116764 0.233652 0.403983 -0.055670 0.258851 -0.284592 -0.237433 0.492494 -0.417529 -0.099692 -0.820077 -0.307111 0.702982 -0.522998 -0.643739 -0.137015 -1.183533 -0.191102 0.492714 -0.020884 0.223422 0.220927 0.234687 0.222620 0.224594 0.206655 0.190038 0.183108 0.195437 0.182740 0.196928 0.172305 -0.00000 0.8489 -5.9527 -0.1937 6.0161 -165.4967 -154.8706 -133.4777 -0.5667 -0.2483 1.4193 -14.2151 -3.5889 17.8040 -0.5667 -0.2483 1.4193 126.8010 -76.1067 -12.3856 80.4660 -27.5053 3.6550 39.8131 -5.9153 -23.0549 25.6282 -6962.2652 -2678.8769 -1180.8613 27.9862 -51.0282 20.8355 -128.4489 -10.8477 -4.0769 -1628.1534 -1233.8868 -635.9759 -24.6695 19.9005 -36.8631 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-03T00:00:00.000 0 Wavefunction bromuconazole_cis CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.923629 RMSD=4.362e-09 Dipole=-0.4366957,2.305795,-0.307903 Quadrupole=-10.5026556,-2.7624739,13.2651294,-0.7114423,0.7049585,0.6209122 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -4.2014782974 0.3087750392 -0.0904738297 0 1.0257451402 1.7606364728 2.128411932 0 5.3274241171 1.2471580291 -1.07299929 0 -1.1311163398 -0.4919669578 -1.2799403567 0 0.1090300801 -2.1346731153 0.8331172483 0 -0.2346292752 -3.1502062664 -0.0040624652 0 1.8225249451 -3.5013039886 0.8604766568 0 -0.5843969991 0.0921079142 -0.085530156 0 -1.470095372 1.349185842 0.1960528153 0 -2.5935847621 1.2671949366 -0.8325446505 0 -0.7413777103 -0.9697481444 1.0289622524 0 -1.9496868582 0.4695378347 -1.9479092951 0 0.8954049797 0.4362500563 -0.3095929803 0 1.6854048001 1.146318006 0.6044606875 0 1.5362458112 -0.0260487996 -1.4641280496 0 3.0356426198 1.4034721891 0.3837700693 0 2.8826503882 0.2120642464 -1.7164220075 0 1.3389310174 -2.3622395186 1.3326499987 0 3.6188234644 0.9298022599 -0.7836547472 0 0.8215999602 -3.9419645605 0.0485681786 0 -0.9045471289 2.2615892707 -0.0027610027 0 -1.8229185396 1.3984057961 1.2234232837 0 -2.9803969287 2.233597542 -1.1423327609 0 -1.777645199 -1.3039425901 1.0479505761 0 -0.4913599124 -0.5415435017 1.9977418153 0 -2.6372818156 -0.0628746571 -2.6025397485 0 -1.3340896823 1.1529279867 -2.5514227951 0 0.9576651754 -0.5939965375 -2.1795927653 0 3.6144560628 1.9578620537 1.109957948 0 3.3466797617 -0.1614052319 -2.6201534194 0 1.8248974944 -1.6847336849 2.0175801336 0 0.8692784567 -4.8656404541 -0.5081408222 Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N: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:-4.2015,.3088,-.0905;1.0257,1.7606,2.1284;5.3274,1.2472,-1.073;-1.1311,-.492,-1.2799;.109,-2.1347,.8331;-.2346,-3.1502,-.0041;1.8225,-3.5013,.8605;-.5844,.0921,-.0855;-1.4701,1.3492,.1961;-2.5936,1.2672,-.8325;-.7414,-.9697,1.029;-1.9497,.4695,-1.9479;.8954,.4363,-.3096;1.6854,1.1463,.6045;1.5362,-.026,-1.4641;3.0356,1.4035,.3838;2.8826,.2121,-1.7164;1.3389,-2.3622,1.3326;3.6188,.9298,-.7837;.8216,-3.942,.0486;-.9045,2.2616,-.0028;-1.8229,1.3984,1.2234;-2.9804,2.2336,-1.1423;-1.7776,-1.3039,1.048;-.4914,-.5415,1.9977;-2.6373,-.0629,-2.6025;-1.3341,1.1529,-2.5514;.9577,-.594,-2.1796;3.6145,1.9579,1.11;3.3467,-.1614,-2.6202;1.8249,-1.6847,2.0176;.8693,-4.8656,-.5081; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bromuconazole_cis CONF13 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2289.0603073060 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 -0.0451598086 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.861333 0.000000 9.625274 5.386756 0.000000 3.388678 4.619864 6.691795 0.000000 5.040232 4.206137 6.503976 2.949824 0.000000 5.263830 5.500215 7.170486 3.081848 1.360250 0.000000 7.190940 5.470881 6.210518 4.728794 2.191915 2.258889 0.000000 3.623568 3.205945 6.104004 1.437589 2.506653 3.262143 4.427280 0.000000 2.936836 3.183162 6.915719 2.383969 3.877726 4.670220 5.900005 1.563328 0.000000 2.013594 4.702159 7.924683 2.331014 4.653092 5.075873 6.716169 2.444524 1.525439 0.000000 3.854874 3.433149 6.794356 2.389812 1.455541 2.465427 3.607043 1.547344 2.569479 3.449608 0.000000 2.923436 5.209273 7.370652 1.428542 4.330628 4.452248 6.155014 2.339856 2.366508 1.514893 3.520415 0.000000 5.103184 2.777563 4.569809 2.431039 2.921270 3.772664 4.211050 1.535725 2.585483 3.624500 2.539216 3.283251 0.000000 5.986636 1.770583 4.011028 3.764005 3.647210 4.745203 4.656687 2.596044 3.188281 4.515456 3.247647 4.492941 1.401353 0.000000 5.909358 4.044651 4.018342 2.714005 3.429370 3.876616 4.190840 2.532118 3.699400 4.373429 3.506228 3.554065 1.399053 2.382384 0.000000 7.334793 2.685336 2.720087 4.870575 4.613615 5.619705 5.075011 3.878738 4.509973 5.760746 4.507142 5.582336 2.448854 1.392112 2.776049 0.000000 7.268971 4.541907 2.731727 4.098353 4.438502 4.894330 4.642561 3.833356 4.888456 5.646565 4.697595 4.844725 2.445112 2.773576 1.390380 2.419435 0.000000 6.313140 4.210633 5.892621 4.052738 1.346839 2.209928 1.324492 3.425529 4.791363 5.772828 2.521694 5.440224 3.274938 3.600039 3.649478 4.237899 4.278662 0.000000 7.875487 3.986787 1.761747 4.982936 4.931897 5.665980 5.056141 4.342369 5.199308 6.221755 5.089718 5.707507 2.808084 2.389948 2.390361 1.388288 1.388220 4.529260 0.000000 6.581750 6.073474 6.963286 4.180971 2.095131 1.321087 1.362068 4.274172 5.768006 6.290881 3.498306 5.579185 4.393460 5.190934 4.258329 5.795519 4.961761 2.100483 5.679011 0.000000 3.832875 2.918712 6.404057 3.043779 4.588372 5.453102 6.433742 2.194538 1.091720 2.128429 3.395971 2.843830 2.581828 2.884510 3.650528 4.051033 4.634658 5.310020 4.779575 6.439433 0.000000 2.927656 3.010830 7.511580 3.212309 4.045666 4.971846 6.117855 2.225693 1.087381 2.199579 2.610689 3.306995 3.265756 3.571414 4.531665 4.930584 5.673841 4.914435 5.818978 6.073987 1.758414 0.000000 2.510456 5.193326 8.366466 3.296586 5.703398 6.149816 7.743927 3.382843 2.203286 1.086060 4.470923 2.196184 4.352672 5.099330 5.060594 6.261855 6.228282 6.775238 6.736337 7.349217 2.368240 2.762988 0.000000 3.125993 4.291624 7.841464 2.548800 2.072634 2.626084 4.221939 2.158142 2.803463 3.288277 1.088989 3.485686 3.466467 4.265346 4.350336 5.562281 5.626579 3.303649 6.120970 3.835883 3.818287 2.708418 4.331067 0.000000 4.341505 2.760202 6.818149 3.339902 2.062736 3.298220 3.925254 2.179494 2.789061 3.962500 1.088302 4.326334 2.864086 3.086813 4.044930 4.339094 5.074139 2.665942 5.176353 4.133522 3.468471 2.477099 4.874093 1.771408 0.000000 2.982501 6.254987 8.215365 2.049859 4.861925 4.696428 6.610987 3.251722 3.344901 2.214470 4.195793 1.088481 4.241062 5.516577 4.326161 6.576495 5.597361 6.048394 6.590342 5.834344 3.894143 4.175706 2.742939 3.950355 5.098695 0.000000 3.871793 5.276266 6.824250 2.088910 4.934169 5.120041 6.577777 2.787114 2.757832 2.133993 4.204310 1.100096 3.241925 4.367722 3.288012 5.269980 4.400380 5.881111 5.263662 6.112682 2.812350 3.814273 2.421510 4.380462 4.927101 1.783003 0.000000 5.638810 4.909973 4.869209 2.276575 3.488594 3.562121 4.294466 2.689571 3.913269 4.229651 3.650036 3.104429 2.135927 3.362923 1.081300 3.857292 2.137716 3.950683 3.369328 4.023941 4.044849 4.825125 4.957775 4.289870 4.421826 3.658499 2.905537 0.000000 8.077707 2.788830 2.864378 5.850960 5.395692 6.492215 5.751152 4.747694 5.201766 6.541415 5.248881 6.521146 3.423984 2.152991 3.857561 1.081537 3.401731 4.887830 2.154691 6.613210 4.663881 5.467258 6.974305 6.302219 4.888038 7.546538 6.208199 4.938792 0.000000 7.974650 5.624043 2.881160 4.685734 5.128473 5.348143 5.058928 4.684223 5.780504 6.365782 5.539104 5.376012 3.421203 3.855919 2.152298 3.401344 1.082374 4.949685 2.153491 5.271692 5.549286 6.628034 6.924730 6.404614 6.016644 5.984799 4.862283 2.467513 4.298457 0.000000 6.688436 3.538574 5.515013 4.586322 2.132979 3.236711 2.153792 3.658543 4.835246 6.029932 2.841538 5.883322 3.283027 3.167210 3.867408 3.697601 4.319659 1.079031 4.230944 3.158909 5.206257 4.841797 6.959111 3.750133 2.583085 6.624725 6.237573 4.422450 4.158702 5.113211 0.000000 7.256831 7.133263 7.586859 4.870962 3.136102 2.101290 2.154810 5.183728 6.677771 7.050413 4.487190 6.203517 5.305671 6.168273 4.977992 6.692564 5.594345 3.142626 6.420519 1.079526 7.362015 7.034523 8.100702 4.702480 5.179633 6.304683 6.727035 4.587865 7.530898 5.720834 4.172606 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:4.2531,-.5162,-.0795;-.9819,-1.5054,2.3643;-5.3252,-1.135,-.8005;1.1942,.2915,-1.2935;.0682,2.1938,.6598;.4359,3.1026,-.2831;-1.5861,3.6292,.575;.649,-.1432,-.0363;1.4875,-1.4023,.3583;2.5915,-1.4746,-.692;.8734,1.0191,.9602;1.9578,-.7678,-1.8726;-.8482,-.4438,-.1989;-1.6475,-1.0218,.7964;-1.4935,-.0744,-1.384;-3.0116,-1.2412,.626;-2.8537,-.2783,-1.5879;-1.1404,2.5244,1.1538;-3.5992,-.8643,-.574;-.5852,3.9407,-.2946;.8805,-2.3048,.2639;1.8596,-1.3616,1.3792;2.9312,-2.4835,-.9071;1.9229,1.3081,.9273;.6264,.7033,1.972;2.6529,-.3354,-2.5899;1.3018,-1.4819,-2.3921;-.9071,.3918,-2.1637;-3.5975,-1.6929,1.415;-3.3208,.0208,-2.5174;-1.6395,1.9421,1.9128;-.6062,4.8039,-.9425; 0.3612100 0.1394377 0.1220956 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 2.60D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.14D-07 NBFU= 551 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 560 560 560 560 560 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92362903060 -4236.92362903 1 4.228526448168e+03 -1.464527999363e+04 3.890821939691e+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 5.0197 247.00 0.0036 0.000 92 95 -0.26248 92 96 0.26478 93 95 0.12623 93 96 -0.13008 94 95 0.41709 94 96 0.38698 -4236.73915914 2 Singlet-A 5.5186 224.67 0.0994 0.000 92 96 0.21538 93 95 -0.33291 94 95 0.40456 94 96 -0.39980 3 Singlet-A 5.5654 222.78 0.0048 0.000 89 97 0.14118 91 97 0.36205 92 95 -0.11671 92 97 0.16706 93 95 -0.20900 93 96 -0.13565 93 97 0.45591 94 97 0.11213 4 Singlet-A 5.5834 222.06 0.0199 0.000 91 97 0.11969 92 95 0.32255 93 95 0.49340 93 96 -0.18830 93 97 0.14866 94 95 0.15412 94 96 -0.19056 5 Singlet-A 5.6188 220.66 0.0005 0.000 92 96 0.23360 93 95 0.15110 93 96 0.60338 93 97 0.15230 6 Singlet-A 5.6632 218.93 0.0029 0.000 90 97 0.30559 91 97 -0.10232 94 97 0.39590 94 98 0.43906 94 99 0.14721 7 Singlet-A 5.6939 217.75 0.0012 0.000 90 97 0.53123 91 97 -0.11658 94 98 -0.39326 94 99 -0.14651 8 Singlet-A 5.7709 214.84 0.0084 0.000 90 97 -0.27221 93 97 -0.14042 94 97 0.55268 94 98 -0.25793 94 99 -0.13899 9 Singlet-A 5.8833 210.74 0.0020 0.000 89 95 -0.13610 91 95 0.66690 91 96 -0.13204 10 Singlet-A 5.9294 209.10 0.0048 0.000 89 96 -0.14187 91 95 0.12694 91 96 0.65926 PT49182.500S Sat Jul 3 21:50:07 2021 -482.81840 -101.56804 -101.56457 -62.47142 -56.29157 -56.28792 -56.28791 -19.14183 -14.40643 -14.34417 -14.31361 -10.26357 -10.25765 -10.25217 -10.24204 -10.24065 -10.23098 -10.22574 -10.22258 -10.21047 -10.20339 -10.19542 -10.19375 -10.19233 -9.48300 -9.47912 -8.68098 -7.24747 -7.24366 -7.23789 -7.23745 -7.23401 -7.23362 -6.51168 -6.49974 -6.49968 -2.62265 -2.61931 -2.61926 -2.60979 -2.60978 -1.08894 -1.06399 -0.92093 -0.91319 -0.88523 -0.85501 -0.84001 -0.83221 -0.80030 -0.76202 -0.74727 -0.74362 -0.70785 -0.64178 -0.63242 -0.62811 -0.60985 -0.60323 -0.58392 -0.54954 -0.53056 -0.51332 -0.50832 -0.49359 -0.48312 -0.47797 -0.46230 -0.45800 -0.44708 -0.43902 -0.43297 -0.42252 -0.42117 -0.41329 -0.40284 -0.38928 -0.38449 -0.37561 -0.37168 -0.35127 -0.34628 -0.33890 -0.33229 -0.33107 -0.32579 -0.30359 -0.29414 -0.29288 -0.28387 -0.27896 -0.27202 -0.26995 -0.25913 -0.03932 -0.03730 -0.02895 -0.01362 -0.01095 -0.00049 0.00934 0.01374 0.01886 0.02281 0.02943 0.03278 0.03565 0.03760 0.04121 0.04580 0.05351 0.05799 0.06033 0.06178 0.06469 0.06672 0.07043 0.07798 0.08029 0.08305 0.08553 0.09150 0.09264 0.09788 0.10331 0.10568 0.10756 0.11278 0.11406 0.11934 0.11974 0.12907 0.13155 0.13369 0.13682 0.13973 0.14423 0.14879 0.15303 0.15386 0.15799 0.16142 0.16366 0.16679 0.16976 0.17392 0.17435 0.17770 0.18358 0.18648 0.19109 0.19434 0.19714 0.20200 0.20458 0.20660 0.20886 0.21337 0.21435 0.21505 0.22002 0.22064 0.22710 0.22973 0.23120 0.23962 0.24313 0.24390 0.24776 0.25236 0.25275 0.25504 0.25933 0.26259 0.26541 0.27070 0.27219 0.27731 0.27862 0.28409 0.28755 0.28915 0.29294 0.29984 0.30408 0.31117 0.31284 0.31803 0.32113 0.32422 0.33047 0.33443 0.34058 0.34214 0.34944 0.35859 0.36419 0.36858 0.37449 0.37893 0.38958 0.40443 0.40774 0.41887 0.42179 0.43110 0.43590 0.44132 0.44935 0.45243 0.45653 0.46384 0.46913 0.47032 0.47714 0.48900 0.49464 0.50200 0.50543 0.51617 0.52215 0.52958 0.54409 0.55160 0.55319 0.56126 0.57223 0.57767 0.58467 0.58738 0.59845 0.60261 0.60807 0.61425 0.62556 0.63054 0.63594 0.63947 0.64342 0.64840 0.65578 0.66485 0.66796 0.67211 0.67345 0.68193 0.68643 0.69368 0.70126 0.70946 0.71272 0.71580 0.71768 0.72206 0.73809 0.73892 0.74061 0.75383 0.76062 0.76533 0.77061 0.77875 0.78446 0.78768 0.80902 0.82090 0.83354 0.84108 0.85485 0.85643 0.85888 0.85957 0.86381 0.87251 0.87472 0.87604 0.88802 0.89827 0.90034 0.90789 0.91458 0.91594 0.92620 0.93296 0.93725 0.94642 0.95163 0.96115 0.96540 0.97511 0.98796 0.99013 0.99955 1.01020 1.01377 1.02600 1.02862 1.04508 1.05498 1.06626 1.07377 1.09973 1.10464 1.12032 1.12529 1.13731 1.15634 1.17503 1.18032 1.19630 1.19813 1.21774 1.22979 1.23721 1.25748 1.27135 1.28608 1.28908 1.31004 1.31961 1.32798 1.34120 1.35284 1.35885 1.36488 1.37759 1.40750 1.41712 1.42750 1.46848 1.47652 1.49052 1.50184 1.52283 1.53112 1.53833 1.54903 1.55027 1.55838 1.57037 1.57718 1.58117 1.59003 1.59589 1.61357 1.62666 1.62815 1.63715 1.65691 1.67452 1.68184 1.68672 1.69912 1.70241 1.70997 1.72834 1.74594 1.75252 1.77104 1.77516 1.78596 1.79290 1.79567 1.81115 1.81715 1.83737 1.84348 1.84995 1.87516 1.88254 1.88470 1.90610 1.91525 1.92223 1.94544 1.95208 1.96261 1.97117 1.98105 1.98286 1.99039 2.01040 2.02035 2.03207 2.04068 2.06197 2.07020 2.07614 2.09506 2.12430 2.13948 2.14042 2.16338 2.17848 2.19828 2.21068 2.22795 2.23757 2.25375 2.26245 2.27684 2.29547 2.30605 2.31284 2.31795 2.32854 2.33578 2.34449 2.36759 2.37828 2.39944 2.40164 2.42525 2.45033 2.45617 2.46999 2.47681 2.51893 2.52770 2.53441 2.54465 2.56177 2.57389 2.57698 2.59597 2.60674 2.61872 2.62975 2.64147 2.64946 2.68033 2.69250 2.70155 2.72095 2.73316 2.73919 2.75066 2.75783 2.76813 2.78712 2.79043 2.79998 2.81022 2.82240 2.82543 2.83823 2.86118 2.86452 2.86625 2.87987 2.90063 2.91841 2.92639 2.93502 2.94066 2.95664 2.98314 3.00909 3.03109 3.05776 3.07148 3.10328 3.10965 3.12875 3.13710 3.15408 3.16924 3.18875 3.21957 3.24429 3.25996 3.29346 3.31904 3.33232 3.38681 3.44189 3.52850 3.53400 3.56380 3.57746 3.66139 3.67791 3.71041 3.77021 3.80206 3.80958 3.82925 3.84806 3.86977 3.87218 3.95142 4.01194 4.05441 4.07668 4.09330 4.10085 4.14744 4.16825 4.20083 4.21076 4.21787 4.30422 4.32437 4.35616 4.42388 4.47134 4.57015 4.64601 4.81015 4.82717 5.09005 5.21785 5.44270 5.47786 5.67594 6.79741 7.60959 7.63608 7.76145 9.77719 9.84843 23.51834 23.77186 23.81225 23.87648 23.88402 23.90855 23.92855 23.94548 23.95625 23.96300 24.03409 24.06778 24.15473 25.84259 25.97365 26.10957 26.32226 26.61986 26.79931 35.48748 35.54302 35.68155 48.05544 49.99185 215.77003 215.85590 289.80627 289.83443 289.974091020 .87394 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 -0.116764 0.233652 0.403983 -0.055670 0.258851 -0.284592 -0.237433 0.492494 -0.417529 -0.099692 -0.820077 -0.307111 0.702982 -0.522998 -0.643739 -0.137015 -1.183533 -0.191102 0.492714 -0.020884 0.223422 0.220927 0.234687 0.222620 0.224594 0.206655 0.190038 0.183108 0.195437 0.182740 0.196928 0.172305 -0.00000 0.8489 -5.9527 -0.1937 6.0161 -165.4967 -154.8706 -133.4777 -0.5667 -0.2483 1.4193 -14.2151 -3.5889 17.8040 -0.5667 -0.2483 1.4193 126.8010 -76.1067 -12.3856 80.4660 -27.5053 3.6550 39.8131 -5.9153 -23.0549 25.6282 -6962.2652 -2678.8769 -1180.8613 27.9862 -51.0282 20.8355 -128.4489 -10.8477 -4.0769 -1628.1534 -1233.8868 -635.9759 -24.6695 19.9005 -36.8631 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-03T00:00:00.000 0 Electronic spectrum bromuconazole_cis CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.923629 RMSD=3.993e-09 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -4.2014782974 0.3087750392 -0.0904738297 0 1.0257451402 1.7606364728 2.128411932 0 5.3274241171 1.2471580291 -1.07299929 0 -1.1311163398 -0.4919669578 -1.2799403567 0 0.1090300801 -2.1346731153 0.8331172483 0 -0.2346292752 -3.1502062664 -0.0040624652 0 1.8225249451 -3.5013039886 0.8604766568 0 -0.5843969991 0.0921079142 -0.085530156 0 -1.470095372 1.349185842 0.1960528153 0 -2.5935847621 1.2671949366 -0.8325446505 0 -0.7413777103 -0.9697481444 1.0289622524 0 -1.9496868582 0.4695378347 -1.9479092951 0 0.8954049797 0.4362500563 -0.3095929803 0 1.6854048001 1.146318006 0.6044606875 0 1.5362458112 -0.0260487996 -1.4641280496 0 3.0356426198 1.4034721891 0.3837700693 0 2.8826503882 0.2120642464 -1.7164220075 0 1.3389310174 -2.3622395186 1.3326499987 0 3.6188234644 0.9298022599 -0.7836547472 0 0.8215999602 -3.9419645605 0.0485681786 0 -0.9045471289 2.2615892707 -0.0027610027 0 -1.8229185396 1.3984057961 1.2234232837 0 -2.9803969287 2.233597542 -1.1423327609 0 -1.777645199 -1.3039425901 1.0479505761 0 -0.4913599124 -0.5415435017 1.9977418153 0 -2.6372818156 -0.0628746571 -2.6025397485 0 -1.3340896823 1.1529279867 -2.5514227951 0 0.9576651754 -0.5939965375 -2.1795927653 0 3.6144560628 1.9578620537 1.109957948 0 3.3466797617 -0.1614052319 -2.6201534194 0 1.8248974944 -1.6847336849 2.0175801336 0 0.8692784567 -4.8656404541 -0.5081408222 Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N: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:-4.2015,.3088,-.0905;1.0257,1.7606,2.1284;5.3274,1.2472,-1.073;-1.1311,-.492,-1.2799;.109,-2.1347,.8331;-.2346,-3.1502,-.0041;1.8225,-3.5013,.8605;-.5844,.0921,-.0855;-1.4701,1.3492,.1961;-2.5936,1.2672,-.8325;-.7414,-.9697,1.029;-1.9497,.4695,-1.9479;.8954,.4363,-.3096;1.6854,1.1463,.6045;1.5362,-.026,-1.4641;3.0356,1.4035,.3838;2.8826,.2121,-1.7164;1.3389,-2.3622,1.3326;3.6188,.9298,-.7837;.8216,-3.942,.0486;-.9045,2.2616,-.0028;-1.8229,1.3984,1.2234;-2.9804,2.2336,-1.1423;-1.7776,-1.3039,1.048;-.4914,-.5415,1.9977;-2.6373,-.0629,-2.6025;-1.3341,1.1529,-2.5514;.9577,-.594,-2.1796;3.6145,1.9579,1.11;3.3467,-.1614,-2.6202;1.8249,-1.6847,2.0176;.8693,-4.8656,-.5081; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/octanol/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bromuconazole_cis CONF13 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1052 A 930 A 930 1384 1052 94 94 2289.0603073060 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 -0.0451598086 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.861333 0.000000 9.625274 5.386756 0.000000 3.388678 4.619864 6.691795 0.000000 5.040232 4.206137 6.503976 2.949824 0.000000 5.263830 5.500215 7.170486 3.081848 1.360250 0.000000 7.190940 5.470881 6.210518 4.728794 2.191915 2.258889 0.000000 3.623568 3.205945 6.104004 1.437589 2.506653 3.262143 4.427280 0.000000 2.936836 3.183162 6.915719 2.383969 3.877726 4.670220 5.900005 1.563328 0.000000 2.013594 4.702159 7.924683 2.331014 4.653092 5.075873 6.716169 2.444524 1.525439 0.000000 3.854874 3.433149 6.794356 2.389812 1.455541 2.465427 3.607043 1.547344 2.569479 3.449608 0.000000 2.923436 5.209273 7.370652 1.428542 4.330628 4.452248 6.155014 2.339856 2.366508 1.514893 3.520415 0.000000 5.103184 2.777563 4.569809 2.431039 2.921270 3.772664 4.211050 1.535725 2.585483 3.624500 2.539216 3.283251 0.000000 5.986636 1.770583 4.011028 3.764005 3.647210 4.745203 4.656687 2.596044 3.188281 4.515456 3.247647 4.492941 1.401353 0.000000 5.909358 4.044651 4.018342 2.714005 3.429370 3.876616 4.190840 2.532118 3.699400 4.373429 3.506228 3.554065 1.399053 2.382384 0.000000 7.334793 2.685336 2.720087 4.870575 4.613615 5.619705 5.075011 3.878738 4.509973 5.760746 4.507142 5.582336 2.448854 1.392112 2.776049 0.000000 7.268971 4.541907 2.731727 4.098353 4.438502 4.894330 4.642561 3.833356 4.888456 5.646565 4.697595 4.844725 2.445112 2.773576 1.390380 2.419435 0.000000 6.313140 4.210633 5.892621 4.052738 1.346839 2.209928 1.324492 3.425529 4.791363 5.772828 2.521694 5.440224 3.274938 3.600039 3.649478 4.237899 4.278662 0.000000 7.875487 3.986787 1.761747 4.982936 4.931897 5.665980 5.056141 4.342369 5.199308 6.221755 5.089718 5.707507 2.808084 2.389948 2.390361 1.388288 1.388220 4.529260 0.000000 6.581750 6.073474 6.963286 4.180971 2.095131 1.321087 1.362068 4.274172 5.768006 6.290881 3.498306 5.579185 4.393460 5.190934 4.258329 5.795519 4.961761 2.100483 5.679011 0.000000 3.832875 2.918712 6.404057 3.043779 4.588372 5.453102 6.433742 2.194538 1.091720 2.128429 3.395971 2.843830 2.581828 2.884510 3.650528 4.051033 4.634658 5.310020 4.779575 6.439433 0.000000 2.927656 3.010830 7.511580 3.212309 4.045666 4.971846 6.117855 2.225693 1.087381 2.199579 2.610689 3.306995 3.265756 3.571414 4.531665 4.930584 5.673841 4.914435 5.818978 6.073987 1.758414 0.000000 2.510456 5.193326 8.366466 3.296586 5.703398 6.149816 7.743927 3.382843 2.203286 1.086060 4.470923 2.196184 4.352672 5.099330 5.060594 6.261855 6.228282 6.775238 6.736337 7.349217 2.368240 2.762988 0.000000 3.125993 4.291624 7.841464 2.548800 2.072634 2.626084 4.221939 2.158142 2.803463 3.288277 1.088989 3.485686 3.466467 4.265346 4.350336 5.562281 5.626579 3.303649 6.120970 3.835883 3.818287 2.708418 4.331067 0.000000 4.341505 2.760202 6.818149 3.339902 2.062736 3.298220 3.925254 2.179494 2.789061 3.962500 1.088302 4.326334 2.864086 3.086813 4.044930 4.339094 5.074139 2.665942 5.176353 4.133522 3.468471 2.477099 4.874093 1.771408 0.000000 2.982501 6.254987 8.215365 2.049859 4.861925 4.696428 6.610987 3.251722 3.344901 2.214470 4.195793 1.088481 4.241062 5.516577 4.326161 6.576495 5.597361 6.048394 6.590342 5.834344 3.894143 4.175706 2.742939 3.950355 5.098695 0.000000 3.871793 5.276266 6.824250 2.088910 4.934169 5.120041 6.577777 2.787114 2.757832 2.133993 4.204310 1.100096 3.241925 4.367722 3.288012 5.269980 4.400380 5.881111 5.263662 6.112682 2.812350 3.814273 2.421510 4.380462 4.927101 1.783003 0.000000 5.638810 4.909973 4.869209 2.276575 3.488594 3.562121 4.294466 2.689571 3.913269 4.229651 3.650036 3.104429 2.135927 3.362923 1.081300 3.857292 2.137716 3.950683 3.369328 4.023941 4.044849 4.825125 4.957775 4.289870 4.421826 3.658499 2.905537 0.000000 8.077707 2.788830 2.864378 5.850960 5.395692 6.492215 5.751152 4.747694 5.201766 6.541415 5.248881 6.521146 3.423984 2.152991 3.857561 1.081537 3.401731 4.887830 2.154691 6.613210 4.663881 5.467258 6.974305 6.302219 4.888038 7.546538 6.208199 4.938792 0.000000 7.974650 5.624043 2.881160 4.685734 5.128473 5.348143 5.058928 4.684223 5.780504 6.365782 5.539104 5.376012 3.421203 3.855919 2.152298 3.401344 1.082374 4.949685 2.153491 5.271692 5.549286 6.628034 6.924730 6.404614 6.016644 5.984799 4.862283 2.467513 4.298457 0.000000 6.688436 3.538574 5.515013 4.586322 2.132979 3.236711 2.153792 3.658543 4.835246 6.029932 2.841538 5.883322 3.283027 3.167210 3.867408 3.697601 4.319659 1.079031 4.230944 3.158909 5.206257 4.841797 6.959111 3.750133 2.583085 6.624725 6.237573 4.422450 4.158702 5.113211 0.000000 7.256831 7.133263 7.586859 4.870962 3.136102 2.101290 2.154810 5.183728 6.677771 7.050413 4.487190 6.203517 5.305671 6.168273 4.977992 6.692564 5.594345 3.142626 6.420519 1.079526 7.362015 7.034523 8.100702 4.702480 5.179633 6.304683 6.727035 4.587865 7.530898 5.720834 4.172606 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:4.2531,-.5162,-.0795;-.9819,-1.5054,2.3643;-5.3252,-1.135,-.8005;1.1942,.2915,-1.2935;.0682,2.1938,.6598;.4359,3.1026,-.2831;-1.5861,3.6292,.575;.649,-.1432,-.0363;1.4875,-1.4023,.3583;2.5915,-1.4746,-.692;.8734,1.0191,.9602;1.9578,-.7678,-1.8726;-.8482,-.4438,-.1989;-1.6475,-1.0218,.7964;-1.4935,-.0744,-1.384;-3.0116,-1.2412,.626;-2.8537,-.2783,-1.5879;-1.1404,2.5244,1.1538;-3.5992,-.8643,-.574;-.5852,3.9407,-.2946;.8805,-2.3048,.2639;1.8596,-1.3616,1.3792;2.9312,-2.4835,-.9071;1.9229,1.3081,.9273;.6264,.7033,1.972;2.6529,-.3354,-2.5899;1.3018,-1.4819,-2.3921;-.9071,.3918,-2.1637;-3.5975,-1.6929,1.415;-3.3208,.0208,-2.5174;-1.6395,1.9421,1.9128;-.6062,4.8039,-.9425; 0.3612100 0.1394377 0.1220956 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 930 RedAO= T EigKep= 1.45D-06 NBF= 930 NBsUse= 926 1.00D-06 EigRej= 9.83D-07 NBFU= 926 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1028 1028 1028 1028 1028 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92696382155 -4236.98616426417 -0.059200442620 -4236.98603011505 0.000134149119 -4236.98658534309 -0.000555228037 -4236.98662609492 -0.000040751833 -4236.98662962840 -0.000003533472 -4236.98663015097 -0.000000522576 -4236.98663018262 -0.000000031650 -4236.98663018818 -0.000000005560 -4236.98663018919 -0.000000001008 -4236.98663018883 0.000000000364 -4236.98663018869 0.000000000132 -4236.98663019 12 4.228278910273e+03 -1.464547029903e+04 3.891196781831e+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. PT47211.500S Sat Jul 3 22:39:25 2021 -482.81637 -101.56572 -101.56249 -62.46956 -56.28954 -56.28603 -56.28602 -19.14121 -14.40488 -14.34277 -14.31229 -10.26125 -10.25524 -10.24990 -10.23964 -10.23848 -10.22867 -10.22337 -10.22062 -10.20838 -10.20119 -10.19349 -10.19186 -10.19015 -9.48078 -9.47719 -8.68051 -7.24454 -7.24100 -7.23607 -7.23560 -7.23247 -7.23207 -6.51024 -6.49970 -6.49966 -2.62139 -2.61843 -2.61840 -2.60995 -2.60995 -1.08475 -1.06038 -0.91766 -0.91001 -0.88180 -0.85199 -0.83735 -0.82991 -0.79768 -0.75978 -0.74571 -0.74131 -0.70546 -0.63953 -0.63004 -0.62595 -0.60790 -0.60121 -0.58192 -0.54751 -0.52874 -0.51167 -0.50611 -0.49144 -0.48118 -0.47626 -0.46028 -0.45613 -0.44505 -0.43769 -0.43117 -0.42071 -0.41979 -0.41161 -0.40128 -0.38758 -0.38265 -0.37371 -0.37089 -0.35031 -0.34459 -0.33811 -0.33134 -0.33007 -0.32469 -0.30280 -0.29353 -0.29242 -0.28391 -0.27836 -0.27125 -0.26914 -0.25817 -0.04010 -0.03781 -0.02774 -0.01473 -0.01067 -0.00162 0.00850 0.01247 0.01772 0.02118 0.02846 0.03154 0.03423 0.03562 0.03964 0.04384 0.05153 0.05615 0.05837 0.06023 0.06305 0.06473 0.06881 0.07653 0.07893 0.08166 0.08375 0.08943 0.09077 0.09482 0.10170 0.10341 0.10436 0.10981 0.11094 0.11577 0.11803 0.12711 0.12808 0.13054 0.13386 0.13578 0.14020 0.14536 0.14836 0.14894 0.15388 0.15641 0.15913 0.16251 0.16473 0.16732 0.16885 0.17108 0.17815 0.17994 0.18411 0.18642 0.18996 0.19460 0.19755 0.19814 0.20081 0.20504 0.20709 0.20824 0.21084 0.21310 0.21803 0.22119 0.22383 0.22902 0.23208 0.23410 0.23980 0.24349 0.24397 0.24501 0.24693 0.24948 0.25278 0.25621 0.25924 0.26368 0.26605 0.27024 0.27373 0.27459 0.27737 0.27778 0.28542 0.28867 0.29338 0.29398 0.29816 0.29930 0.30404 0.31008 0.31316 0.31430 0.31714 0.31966 0.32305 0.32739 0.33700 0.33758 0.34502 0.34875 0.35226 0.35785 0.36393 0.36571 0.36767 0.37188 0.37932 0.38383 0.38722 0.38854 0.39551 0.40027 0.40298 0.40545 0.41309 0.41729 0.42200 0.42489 0.42582 0.43251 0.43775 0.44028 0.44264 0.44421 0.45318 0.45664 0.46158 0.46535 0.46832 0.47792 0.48159 0.48766 0.49014 0.49454 0.49890 0.50548 0.50898 0.51177 0.51333 0.52360 0.52773 0.53173 0.53487 0.53880 0.54491 0.54716 0.55112 0.55527 0.55597 0.55925 0.56173 0.56938 0.57423 0.57714 0.58145 0.58498 0.59203 0.59534 0.59926 0.60131 0.60516 0.61024 0.61433 0.62033 0.62334 0.62883 0.63618 0.63684 0.63830 0.64391 0.65405 0.65616 0.65818 0.66433 0.66849 0.67403 0.67913 0.68922 0.69167 0.69494 0.69815 0.70105 0.71125 0.71363 0.71690 0.72001 0.72826 0.73492 0.73901 0.74214 0.75296 0.75708 0.76202 0.76413 0.76858 0.77466 0.77889 0.78947 0.79353 0.79744 0.80271 0.80592 0.82188 0.82932 0.83249 0.84370 0.84801 0.85113 0.85486 0.86820 0.87484 0.87754 0.88434 0.88872 0.90226 0.90752 0.91072 0.91540 0.92178 0.92727 0.93380 0.93717 0.95483 0.96047 0.96526 0.97049 0.97369 0.97697 0.98721 0.99737 1.00581 1.01189 1.01574 1.01705 1.02230 1.02856 1.02977 1.03861 1.04053 1.04905 1.05297 1.05959 1.06402 1.07187 1.07814 1.08330 1.08550 1.08890 1.10313 1.11080 1.11181 1.12096 1.12502 1.12933 1.13311 1.14134 1.14574 1.14857 1.15313 1.15897 1.16559 1.16982 1.17816 1.18249 1.18797 1.19614 1.20045 1.20819 1.21061 1.22626 1.22953 1.23325 1.23427 1.23902 1.24502 1.25324 1.26247 1.26346 1.26741 1.27301 1.27934 1.28359 1.28865 1.29102 1.30066 1.30352 1.31068 1.31408 1.31938 1.32346 1.32941 1.33162 1.34129 1.34834 1.35117 1.35533 1.35736 1.36445 1.36950 1.37877 1.38313 1.38968 1.39482 1.39986 1.40792 1.41516 1.42034 1.42371 1.43699 1.43949 1.44790 1.45325 1.46078 1.46214 1.46774 1.47566 1.48033 1.49582 1.50142 1.50799 1.51457 1.52030 1.52610 1.52844 1.54084 1.55088 1.55788 1.56505 1.57074 1.57669 1.58966 1.59388 1.60074 1.61008 1.63065 1.63644 1.63784 1.63907 1.64468 1.65396 1.66235 1.66564 1.67114 1.67597 1.68847 1.69353 1.70468 1.71572 1.71834 1.71985 1.73890 1.74999 1.75237 1.76879 1.77814 1.78843 1.80480 1.80986 1.81190 1.81917 1.82392 1.83886 1.84522 1.85033 1.86555 1.87893 1.88888 1.89315 1.90698 1.91510 1.92185 1.92582 1.94565 1.95317 1.95940 1.96992 1.97508 1.99332 2.00680 2.00833 2.02572 2.03003 2.03624 2.04185 2.05586 2.06601 2.06922 2.07776 2.08153 2.08802 2.10176 2.11262 2.12254 2.13143 2.13454 2.14315 2.15309 2.15425 2.15872 2.17621 2.18334 2.19239 2.20037 2.21107 2.21768 2.21911 2.22497 2.23963 2.24528 2.25212 2.26637 2.27166 2.28009 2.28662 2.29264 2.31669 2.32601 2.33295 2.34973 2.35922 2.36708 2.37732 2.38028 2.39687 2.41158 2.41355 2.42136 2.43139 2.44072 2.44689 2.46073 2.47396 2.48509 2.48956 2.50971 2.52732 2.54402 2.54996 2.55580 2.58275 2.58884 2.60265 2.62001 2.63556 2.64721 2.67570 2.68035 2.70999 2.72548 2.73986 2.74382 2.76639 2.77626 2.78877 2.80053 2.80497 2.81386 2.82675 2.83249 2.84902 2.85340 2.86537 2.86747 2.87488 2.89179 2.89732 2.90717 2.91200 2.91661 2.92267 2.93231 2.93959 2.95189 2.96121 2.96703 2.99048 2.99145 2.99321 3.00063 3.01343 3.03751 3.04114 3.04650 3.05683 3.07344 3.08831 3.10057 3.10620 3.11623 3.12109 3.12995 3.14137 3.14633 3.15624 3.16496 3.17218 3.17393 3.19112 3.19934 3.20628 3.21973 3.23593 3.23928 3.24742 3.25770 3.26362 3.27584 3.28633 3.29361 3.30076 3.30381 3.30985 3.31863 3.32162 3.34168 3.35528 3.36362 3.37520 3.37792 3.38481 3.39506 3.40142 3.41794 3.42615 3.44176 3.44515 3.44810 3.46119 3.46441 3.48023 3.48406 3.49713 3.50815 3.51622 3.52568 3.53190 3.54097 3.56258 3.57355 3.58240 3.58847 3.59357 3.61390 3.63823 3.65185 3.65394 3.66269 3.66966 3.68829 3.69933 3.70340 3.71520 3.73274 3.73994 3.74331 3.75878 3.77349 3.78244 3.79749 3.80116 3.84093 3.84945 3.85994 3.86708 3.89206 3.90211 3.90576 3.91269 3.94024 3.95979 3.98101 3.99346 4.01188 4.03032 4.04408 4.05547 4.05746 4.07461 4.07589 4.08282 4.09885 4.10801 4.13506 4.14813 4.15619 4.15851 4.17927 4.18560 4.20076 4.20685 4.21634 4.22766 4.23979 4.25220 4.26492 4.27119 4.27653 4.28163 4.29683 4.30670 4.33293 4.33655 4.34761 4.35858 4.38726 4.39314 4.41176 4.41757 4.42889 4.44265 4.44884 4.45829 4.47245 4.48662 4.50554 4.51870 4.52108 4.54479 4.54931 4.55269 4.56995 4.57615 4.60232 4.61027 4.62058 4.64092 4.65691 4.66954 4.68364 4.69713 4.70241 4.73973 4.76877 4.77409 4.79590 4.80234 4.82152 4.83775 4.87032 4.89276 4.90258 4.92195 4.93081 4.94269 4.96221 4.97571 5.01650 5.06192 5.10194 5.11226 5.12422 5.15197 5.17000 5.19847 5.20584 5.23656 5.24729 5.25632 5.26729 5.27156 5.29292 5.30054 5.37035 5.38398 5.39234 5.44099 5.46339 5.48243 5.51519 5.52522 5.54825 5.59028 5.59931 5.69053 5.70990 5.74760 5.76276 5.78021 5.78615 5.81644 5.84006 5.86490 5.89366 5.91486 5.91750 5.93701 5.97306 6.00421 6.08756 6.12554 6.15619 6.19041 6.22992 6.41609 6.46261 6.55507 6.60422 6.68376 7.01845 7.09980 7.12667 7.16324 7.18612 7.18967 7.19329 7.21087 7.24211 7.26428 7.27360 7.30199 7.30651 7.32572 7.35744 7.37464 7.38179 7.39699 7.40936 7.41525 7.42901 7.44851 7.45573 7.47320 7.47904 7.52770 7.53722 7.55301 7.58335 7.61236 7.63200 7.65959 7.66967 7.67555 7.69186 7.71800 7.75109 7.75327 7.77730 7.81386 7.82281 7.85022 7.85718 7.89961 7.93192 7.94812 7.96460 7.97884 7.99187 8.02796 8.04887 8.07340 8.11041 8.13414 8.15361 8.21196 8.25566 8.26951 8.29880 8.31122 8.38536 8.40724 8.42708 8.47753 8.57444 8.74345 8.74892 8.76556 8.84810 8.89879 8.90701 8.95318 9.10649 9.35165 10.03379 10.10757 10.19507 10.44823 10.50000 10.53621 10.55963 10.57941 10.66988 10.71526 10.79643 10.91275 10.98472 11.09162 11.28356 11.49251 12.29101 14.51813 14.59419 14.63629 14.94854 15.15900 24.03357 24.29913 24.43189 24.48695 24.50194 24.51888 24.92166 24.95040 24.98830 25.15000 25.33703 25.39743 25.77353 26.04395 26.26373 26.88625 27.25402 28.17147 28.53729 36.18388 36.22208 36.33194 48.24869 50.35106 216.04578 216.13954 289.89083 289.93038 290.326991021 .11407 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 -0.121793 -0.775116 -0.419877 -0.732261 -0.285109 -0.667929 -0.926982 1.174591 0.043029 -0.303080 -0.367032 0.083348 1.159867 0.273157 -0.446792 -0.672722 -0.814555 0.335605 0.753483 0.513728 0.176574 0.162928 0.176258 0.188701 0.179053 0.169575 0.179728 0.191163 0.169629 0.169158 0.237652 0.196021 -0.00000 0.8111 -5.8210 -0.2116 5.8811 -165.3888 -154.1831 -133.2867 -0.5895 -0.3407 1.3689 -14.4359 -3.2303 17.6662 -0.5895 -0.3407 1.3689 125.3754 -75.4048 -11.9928 79.4647 -26.8254 3.6406 39.5891 -5.5706 -22.6068 24.8507 -6968.2200 -2669.4354 -1181.0388 22.2293 -53.6641 20.3579 -126.8791 -10.7993 -3.5745 -1621.8828 -1232.2147 -634.5978 -24.4788 19.8139 -35.9667 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-03T00:00:00.000 0 Single Point bromuconazole_cis CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9866302 RMSD=5.439e-09 Dipole=-0.4197046,2.2542132,-0.3099246 Quadrupole=-10.6623142,-2.4936062,13.1559203,-0.7391561,0.7761882,0.623337 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -4.2014782974 0.3087750392 -0.0904738297 0 1.0257451402 1.7606364728 2.128411932 0 5.3274241171 1.2471580291 -1.07299929 0 -1.1311163398 -0.4919669578 -1.2799403567 0 0.1090300801 -2.1346731153 0.8331172483 0 -0.2346292752 -3.1502062664 -0.0040624652 0 1.8225249451 -3.5013039886 0.8604766568 0 -0.5843969991 0.0921079142 -0.085530156 0 -1.470095372 1.349185842 0.1960528153 0 -2.5935847621 1.2671949366 -0.8325446505 0 -0.7413777103 -0.9697481444 1.0289622524 0 -1.9496868582 0.4695378347 -1.9479092951 0 0.8954049797 0.4362500563 -0.3095929803 0 1.6854048001 1.146318006 0.6044606875 0 1.5362458112 -0.0260487996 -1.4641280496 0 3.0356426198 1.4034721891 0.3837700693 0 2.8826503882 0.2120642464 -1.7164220075 0 1.3389310174 -2.3622395186 1.3326499987 0 3.6188234644 0.9298022599 -0.7836547472 0 0.8215999602 -3.9419645605 0.0485681786 0 -0.9045471289 2.2615892707 -0.0027610027 0 -1.8229185396 1.3984057961 1.2234232837 0 -2.9803969287 2.233597542 -1.1423327609 0 -1.777645199 -1.3039425901 1.0479505761 0 -0.4913599124 -0.5415435017 1.9977418153 0 -2.6372818156 -0.0628746571 -2.6025397485 0 -1.3340896823 1.1529279867 -2.5514227951 0 0.9576651754 -0.5939965375 -2.1795927653 0 3.6144560628 1.9578620537 1.109957948 0 3.3466797617 -0.1614052319 -2.6201534194 0 1.8248974944 -1.6847336849 2.0175801336 0 0.8692784567 -4.8656404541 -0.5081408222