Gaussian 16 GINC-DUBNIO PAULAPLA Optimization bromuconazole_cis CONF2 water 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=Water) 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:-4.2186,1.5936,-.5501;.9295,1.2232,2.321;5.2669,1.059,-.7661;-1.0373,-.8328,-1.214;.2421,-2.4613,.847;1.4233,-2.4959,1.4722;1.3387,-4.0642,-.1299;-.574,-.2906,.0156;-1.5331,.8877,.3378;-2.4128,.958,-.9019;-.6986,-1.3953,1.0828;-2.3893,-.4696,-1.4051;.8797,.1048,-.1758;1.6287,.7562,.8033;1.5525,-.2499,-1.3426;2.9697,1.06,.6326;2.8936,.0328,-1.5397;.2143,-3.3903,-.1101;3.5929,.6906,-.5454;2.0376,-3.4699,.8555;-1.0167,1.8276,.5108;-2.1193,.663,1.2308;-1.9913,1.6341,-1.6464;-1.7109,-1.8016,1.0645;-.5255,-1.0153,2.0856;-3.0672,-1.1116,-.8294;-2.6299,-.5707,-2.4624;1.0234,-.765,-2.1297;3.5166,1.5717,1.412;3.378,-.2612,-2.4601;-.6399,-3.5578,-.7453;3.0343,-3.7731,1.1353; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2502278/Gau-76590.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2502278/" chk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/water/CONF2/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF2 water 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 1.9464 1.7351 1.7282 1.4215 1.4129 1.3369 1.4411 1.3342 1.3064 1.311 1.3463 1.5531 1.5409 1.5187 1.5218 1.0862 1.0915 1.5139 1.0904 1.091 1.0862 1.0968 1.089 1.3942 1.3928 1.3855 1.3847 1.0792 1.383 1.0809 1.3821 1.0808 1.0776 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 109.3196 121.2899 109.6276 128.2301 102.3578 101.9644 105.517 107.4149 107.5957 110.5028 114.8158 110.5727 102.892 113.3267 110.1955 111.3764 111.4364 107.6423 113.8414 112.4827 106.2354 102.6029 111.1876 110.5916 111.3565 109.1142 107.8004 109.2948 112.069 107.0743 102.2592 111.7076 108.5907 111.587 114.008 108.5843 123.1859 120.1079 116.6047 121.5731 116.0235 122.4016 122.3482 119.7188 117.933 118.8497 120.3105 120.8387 118.9994 119.9831 121.0175 110.5409 123.2105 126.228 119.2281 119.9811 120.7907 115.4997 121.4374 123.0599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -21.433 96.475 -144.4582 39.4191 -80.0359 160.2407 -171.0506 -0.7979 95.8997 -143.3695 -27.4162 -72.3877 48.3432 164.2965 1.0609 179.5022 170.4477 -11.111 0.3087 -179.0876 -0.7986 -179.182 0.2974 179.6828 -5.3454 -125.7367 113.5801 -121.1586 118.4501 -2.2332 112.951 -7.4403 -128.1235 68.9034 -51.7213 -170.2512 -176.4746 62.9006 -55.6292 -48.2343 -168.8591 72.611 175.5139 -8.275 58.3943 -125.3947 -67.4598 108.7512 149.4654 27.6486 -90.5924 -88.8116 149.3716 31.1306 31.4092 -90.4076 151.3514 -163.567 -44.0274 79.4374 -40.8299 78.7098 -157.8254 77.8309 -162.6295 -39.1647 -2.2357 177.2535 -178.57 0.9192 -176.9844 2.9471 -0.5306 179.4009 178.7549 -0.8747 -0.7608 179.6096 -0.0034 179.9336 -179.936 0.0009 -179.754 0.1806 -0.1264 179.8081 -179.877 0.1889 0.1867 -179.7474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2283.3077356628 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= 2.37D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.66D-07 NBFU= 551 Berny optimization. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00534 0.00882 0.01134 0.01191 0.01624 0.01830 0.02210 0.02241 0.02269 0.02297 0.02306 0.02314 0.02321 0.02605 0.02657 0.02711 0.03110 0.03682 0.03998 0.04434 0.04907 0.04991 0.05318 0.05399 0.05540 0.06103 0.06339 0.06933 0.07075 0.07716 0.08776 0.09463 0.10230 0.10805 0.11040 0.12857 0.13647 0.15268 0.15855 0.15991 0.16003 0.16013 0.16082 0.16938 0.19425 0.20500 0.22139 0.22391 0.23246 0.23880 0.24433 0.24739 0.24993 0.25431 0.26147 0.26686 0.27489 0.29538 0.30026 0.31075 0.32356 0.34013 0.34286 0.34664 0.34756 0.34925 0.35107 0.35288 0.35584 0.35864 0.35934 0.36151 0.36244 0.36571 0.37750 0.39847 0.40928 0.41200 0.43930 0.45851 0.48038 0.48593 0.49203 0.49758 0.53440 0.54602 0.55143 0.60153 0.62889 -6.09475690e-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 3.74894 3.34378 3.33010 2.73834 2.70720 2.57738 2.74948 2.54012 2.49578 2.50854 2.57525 2.95156 2.92847 2.88569 2.88883 2.05234 2.06151 2.87001 2.05438 2.06009 2.05305 2.07132 2.05778 2.64925 2.64459 2.63013 2.62780 2.04112 2.62311 2.04351 2.62218 2.04488 2.03602 2.03878 1.90026 2.12450 1.90959 2.23619 1.79181 1.79154 1.83696 1.86590 1.88100 1.92902 2.00138 1.94098 1.79940 1.96821 1.92076 1.94421 1.93935 1.89156 1.98191 1.96590 1.82827 1.80207 1.95267 1.93692 1.94964 1.89375 1.88268 1.89386 1.94897 1.89350 1.78082 1.93615 1.88330 1.94744 1.99491 1.91629 2.15674 2.08989 2.03508 2.12769 2.01837 2.13701 2.13692 2.07262 2.07364 2.06869 2.10358 2.11088 2.07112 2.10239 2.10967 1.92732 2.14257 2.21317 2.07608 2.08972 2.11738 2.00432 2.12485 2.15399 -0.37693 1.67490 -2.52019 0.68772 -1.38851 2.79491 -2.99882 -0.01610 1.66292 -2.53329 -0.48532 -1.28783 0.79914 2.84711 0.01985 -3.13735 2.98953 -0.16767 0.00762 -3.12607 -0.01406 -3.13927 0.00374 3.13728 -0.08797 -2.18683 1.98198 -2.09657 2.08776 -0.02662 1.97598 -0.12288 -2.23726 1.14904 -0.93786 -3.02405 3.13939 1.05248 -1.03370 -0.89997 -2.98687 1.21013 3.05062 -0.15150 1.01173 -2.19039 -1.19275 1.88832 2.61842 0.48426 -1.59967 -1.54952 2.59950 0.51557 0.56148 -1.57268 2.62658 -2.86050 -0.79229 1.39501 -0.71566 1.35255 -2.74334 1.37910 -2.83587 -0.64858 -0.02014 3.10426 -3.10295 0.02144 -3.09961 0.03809 -0.01441 3.12329 3.11039 -0.02292 -0.01501 3.13487 0.00125 3.14012 -3.13645 0.00242 -3.13665 0.00071 -0.00338 3.13398 -3.13991 0.00595 0.00442 -3.13290 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 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 0.00001 -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 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00013 0.00011 -0.00002 -0.00001 0.00004 0.00001 -0.00003 0.00006 -0.00003 0.00009 -0.00009 -0.00001 -0.00010 -0.00004 0.00005 0.00003 0.00007 -0.00003 0.00001 0.00007 -0.00003 0.00009 -0.00011 -0.00002 0.00003 0.00002 0.00007 -0.00002 -0.00007 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00004 0.00004 -0.00005 0.00000 0.00004 -0.00003 -0.00000 -0.00001 0.00005 -0.00003 0.00003 0.00002 -0.00006 0.00004 -0.00001 -0.00003 -0.00024 -0.00033 -0.00029 0.00011 0.00003 0.00009 -0.00003 0.00019 -0.00038 -0.00044 -0.00052 -0.00066 -0.00071 -0.00080 -0.00024 -0.00004 0.00001 0.00021 -0.00009 -0.00009 0.00017 -0.00004 -0.00005 -0.00005 0.00027 0.00032 0.00041 0.00043 0.00048 0.00057 0.00040 0.00045 0.00054 -0.00014 -0.00012 -0.00002 -0.00023 -0.00020 -0.00010 -0.00023 -0.00020 -0.00010 0.00016 0.00009 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0.00042 0.00046 0.00050 0.00041 0.00045 0.00049 -0.00020 -0.00013 -0.00009 -0.00019 -0.00012 -0.00008 -0.00021 -0.00014 -0.00010 -0.00001 0.00006 0.00000 0.00006 0.00001 0.00007 -0.00036 -0.00038 -0.00039 -0.00040 -0.00042 -0.00043 -0.00043 -0.00045 -0.00046 0.00014 0.00016 0.00013 0.00018 0.00020 0.00018 0.00018 0.00020 0.00018 0.00004 0.00006 -0.00002 -0.00000 -0.00006 -0.00005 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 3.74899 3.34376 3.33007 2.73835 2.70719 2.57739 2.74945 2.54011 2.49578 2.50854 2.57526 2.95157 2.92848 2.88567 2.88886 2.05235 2.06149 2.87002 2.05437 2.06009 2.05306 2.07131 2.05779 2.64925 2.64459 2.63013 2.62780 2.04112 2.62312 2.04352 2.62219 2.04488 2.03603 2.03878 1.90022 2.12455 1.90960 2.23617 1.79180 1.79155 1.83696 1.86590 1.88100 1.92901 2.00135 1.94100 1.79944 1.96817 1.92079 1.94417 1.93939 1.89154 1.98193 1.96587 1.82825 1.80212 1.95265 1.93692 1.94966 1.89369 1.88274 1.89385 1.94899 1.89346 1.78085 1.93614 1.88329 1.94745 1.99490 1.91627 2.15670 2.08992 2.03509 2.12767 2.01840 2.13700 2.13691 2.07263 2.07364 2.06870 2.10357 2.11088 2.07113 2.10239 2.10966 1.92731 2.14259 2.21317 2.07609 2.08972 2.11736 2.00432 2.12485 2.15399 -0.37726 1.67458 -2.52049 0.68781 -1.38844 2.79502 -2.99883 -0.01587 1.66264 -2.53362 -0.48569 -1.28841 0.79851 2.84644 0.01951 -3.13740 2.98947 -0.16744 0.00756 -3.12617 -0.01379 -3.13929 0.00360 3.13718 -0.08754 -2.18636 1.98248 -2.09615 2.08822 -0.02612 1.97639 -0.12243 -2.23677 1.14885 -0.93799 -3.02413 3.13920 1.05236 -1.03378 -0.90018 -2.98701 1.21003 3.05062 -0.15144 1.01173 -2.19033 -1.19274 1.88839 2.61806 0.48389 -1.60006 -1.54993 2.59909 0.51514 0.56105 -1.57312 2.62612 -2.86036 -0.79213 1.39514 -0.71548 1.35275 -2.74316 1.37928 -2.83567 -0.64840 -0.02009 3.10432 -3.10297 0.02144 -3.09967 0.03804 -0.01442 3.12329 3.11041 -0.02290 -0.01500 3.13487 0.00126 3.14013 -3.13645 0.00242 -3.13666 0.00069 -0.00338 3.13397 -3.13991 0.00595 0.00441 -3.13290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001764 0.000407 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.555975e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 1.9839 1.7695 1.7622 1.4491 1.4326 1.3639 1.455 1.3442 1.3207 1.3275 1.3628 1.5619 1.5497 1.527 1.5287 1.086 1.0909 1.5187 1.0871 1.0902 1.0864 1.0961 1.0889 1.4019 1.3995 1.3918 1.3906 1.0801 1.3881 1.0814 1.3876 1.0821 1.0774 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 108.8771 121.7246 109.4113 128.1244 102.6631 102.6478 105.2498 106.9083 107.7735 110.5247 114.6704 111.2099 103.0982 112.77 110.0513 111.3951 111.1166 108.3784 113.5549 112.6375 104.752 103.2509 111.8797 110.9776 111.7062 108.5038 107.8697 108.5104 111.6677 108.4894 102.0334 110.9332 107.9051 111.5804 114.2998 109.7954 123.5718 119.7419 116.6013 121.9076 115.6442 122.4415 122.4366 118.7523 118.8106 118.5274 120.5264 120.9445 118.6662 120.4583 120.8753 110.4275 122.7605 126.8051 118.9506 119.7321 121.3168 114.839 121.7449 123.4144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -21.5966 95.9649 -144.3965 39.4035 -79.5557 160.1368 -171.8196 -0.9226 95.2784 -145.147 -27.807 -73.7874 45.7872 163.1272 1.1372 -179.7569 171.2875 -9.6066 0.4365 -179.1107 -0.8059 -179.8668 0.214 179.7527 -5.0401 -125.2959 113.5592 -120.1245 119.6196 -1.5253 113.2152 -7.0407 -128.1856 65.8352 -53.7356 -173.265 179.8737 60.3029 -59.2266 -51.5645 -171.1353 69.3352 174.7879 -8.68 57.9676 -125.5003 -68.3395 108.1926 150.0244 27.7461 -91.6544 -88.7812 148.9405 29.54 32.1705 -90.1077 150.4917 -163.8947 -45.3948 79.9279 -41.0043 77.4956 -157.1817 79.0167 -162.4835 -37.1607 -1.1537 177.861 -177.7862 1.2285 -177.5945 2.1825 -0.8258 178.9512 178.2121 -1.3131 -0.8601 179.6148 0.0718 179.9155 -179.7051 0.1386 -179.7168 0.0405 -0.1937 179.5636 -179.9037 0.3409 0.2533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0448168627 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 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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3.960428 4.832638 6.050853 2.190431 1.090902 2.174537 2.515894 2.894620 3.369856 3.793023 4.589038 5.164095 5.782415 4.873203 6.000322 5.954040 1.765409 0.000000 2.493163 5.012125 7.401138 2.705671 5.321161 6.270327 6.820254 2.941864 2.181152 1.087129 4.304219 2.161158 3.612975 4.500972 4.072417 5.533468 5.188385 5.721913 5.808753 7.045644 2.386252 3.042114 0.000000 4.523555 4.244365 7.836028 2.581632 2.076565 3.274738 3.994216 2.159312 2.771322 3.440419 1.090155 2.888397 3.463715 4.243903 4.363881 5.544952 5.635054 2.753793 6.115463 4.148554 3.718470 2.474401 4.376618 0.000000 5.308301 2.718443 6.816438 3.368910 2.065751 2.563314 4.237625 2.196609 2.808906 4.084523 1.086428 4.035446 2.880617 3.078922 4.068697 4.330753 5.088954 3.336896 5.177767 3.805617 3.320866 2.516192 4.849382 1.766342 0.000000 2.997034 5.654229 8.672032 2.091833 3.907912 5.227543 5.282848 2.770762 2.785606 2.175445 3.056084 1.096093 4.204118 5.341685 4.748789 6.615247 6.137838 3.979600 6.932264 5.847244 3.833556 2.882842 3.063281 2.414355 3.895902 0.000000 3.340246 6.298394 8.301924 2.048730 4.757106 5.973217 5.739072 3.259869 3.360238 2.203060 4.139770 1.088933 4.279606 5.569655 4.376060 6.645413 5.666948 4.601961 6.665838 6.411007 4.158930 3.940436 2.441431 3.854708 5.066983 1.787632 0.000000 6.011726 4.914067 4.863064 2.243667 3.504999 3.980868 3.926859 2.703604 3.917558 4.045644 3.687149 3.519365 2.139940 3.365667 1.080116 3.856432 2.132603 3.464293 3.364841 4.162406 4.217719 4.811345 3.923181 4.326570 4.462713 4.307539 3.696495 0.000000 8.029331 2.787175 2.863871 5.826634 5.367092 4.751114 6.495159 4.733475 5.233016 6.423987 5.223913 6.905636 3.424113 2.153014 3.857735 1.081381 3.401251 6.349802 2.154041 5.541324 4.642047 5.742191 6.343863 6.277950 4.870858 7.492982 7.619076 4.937794 0.000000 8.115005 5.622918 2.880367 4.646112 5.127302 4.954656 5.081978 4.683398 5.791430 6.149379 5.552739 5.909933 3.420987 3.856339 2.151784 3.401538 1.082102 5.184349 2.153473 4.907451 5.711579 6.709096 5.804401 6.419848 6.034956 6.734099 6.055510 2.459666 4.297938 0.000000 6.235023 6.010737 7.719000 2.786850 2.129548 3.236246 2.153290 3.384149 4.655008 4.813037 2.840616 3.553300 4.110027 5.243501 4.140252 6.186553 5.263740 1.077415 6.175323 3.156791 5.553608 4.858542 5.432901 2.719601 3.813824 3.336901 3.920132 3.618612 7.115203 5.644939 0.000000 9.265385 5.787205 5.921810 5.554762 3.136643 2.099435 2.154161 5.204268 6.670149 7.554007 4.480126 6.855092 4.747772 4.964839 4.636304 5.121348 4.789886 3.142130 5.026129 1.078876 7.068785 6.894997 7.976118 5.182879 4.658232 6.918808 7.424123 4.873528 5.674740 5.134480 4.170022 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:4.5889,-.8531,-.1773;-.7562,-1.3029,2.4425;-4.865,-2.2112,-.9172;1.0135,.8973,-1.2068;-.624,2.4438,.6475;-1.8812,2.344,1.1667;-1.8421,3.8376,-.5306;.5797,.3475,.0618;1.7324,-.6052,.5125;2.6893,-.5792,-.6795;.4422,1.5372,1.0453;2.4389,.7855,-1.2972;-.7646,-.3409,-.1638;-1.4343,-1.0766,.8239;-1.4239,-.1919,-1.3893;-2.6798,-1.6583,.6059;-2.6718,-.7529,-1.6379;-.6286,3.3248,-.3676;-3.2846,-1.4858,-.6316;-2.567,3.2003,.4315;1.3871,-1.6135,.7213;2.2123,-.2131,1.4103;2.4734,-1.3734,-1.3897;1.3817,2.0902,1.0529;.2329,1.1996,2.0565;2.9311,1.5823,-.7277;2.7145,.8591,-2.3481;-.9469,.3831,-2.1693;-3.166,-2.2248,1.3883;-3.1533,-.6162,-2.5973;.2553,3.5652,-.935;-3.6184,3.3763,.5974; 0.3291729 0.1338702 0.1141849 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 561 561 561 561 561 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 2.55D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 9.47D-07 NBFU= 551 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 558 557 558 558 558 MxSgAt= 32 MxSgA2= 32. 1 1.75098502e+00 -3.56820859e-01 -2.60095366e-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 -0.009438717 0.004625711 0.001234297 -0.004422148 0.004703768 0.014140507 0.014840542 0.003161627 -0.001958381 0.003721949 -0.009092918 -0.011228682 -0.012872649 0.002611010 -0.000909097 0.009575075 0.008156121 0.013688771 0.006541569 -0.011585443 -0.007721574 0.003746849 0.004144538 0.007933182 -0.000791886 0.004571509 0.004571287 0.005839118 0.000464349 -0.003184977 -0.007620043 0.001257653 0.006457698 -0.010612196 -0.000853569 -0.005041387 -0.000974347 0.000496726 -0.001352930 0.002681228 -0.000566353 -0.004782910 -0.001125311 -0.002165106 -0.004439001 0.003076491 0.002597344 0.003291627 0.001111376 -0.001853638 -0.004766273 -0.014006728 -0.002027745 -0.008755095 -0.007385961 -0.001481498 0.001285049 0.017340491 -0.007428448 0.002911904 0.000503968 -0.000256335 -0.000536622 -0.000407342 -0.000508974 -0.000487261 -0.001587285 -0.000694496 0.000774728 0.000017621 0.000291110 -0.002107924 0.000995842 0.000557062 -0.000348330 0.000644787 -0.000139002 0.001445426 0.000936587 -0.000035370 -0.000776442 -0.001748935 -0.000525935 0.000570841 0.000371583 0.000243263 0.000350672 0.001023142 -0.000051344 -0.000712203 -0.000522775 0.001444984 0.000306298 0.000548103 -0.000060599 0.000146801 0.017340491 0.005423143 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4236.91553080224 -4236.91553439113 -0.000003588892 -4236.91553441509 -0.000000023954 -4236.91553444287 -0.000000027781 -4236.91553444555 -0.000000002685 -4236.91553444589 -0.000000000333 -4236.91553444581 0.000000000078 -4236.91553444631 -0.000000000504 -4236.91553445 8 4.228529773167e+03 -1.457917355356e+04 3.857588282659e+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) PT98862.100S Sat Jul 3 05:01:17 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 -0.090989 0.082179 0.403644 -0.089727 0.137118 -0.100848 -0.266729 0.375513 -0.533091 0.040905 -0.826627 -0.315547 0.662098 -0.584998 -0.591207 -0.372187 -0.868658 0.041199 0.545345 -0.112503 0.213480 0.210377 0.245883 0.238068 0.228771 0.194438 0.204811 0.182473 0.197765 0.183225 0.193332 0.172485 -0.00000 -482.82363 -101.56539 -101.56382 -62.47656 -56.29678 -56.29306 -56.29302 -19.14647 -14.40607 -14.34640 -14.31546 -10.26386 -10.25555 -10.25032 -10.24183 -10.23614 -10.22854 -10.22419 -10.22307 -10.21012 -10.20085 -10.19329 -10.19211 -10.18754 -9.48037 -9.47839 -8.68611 -7.24485 -7.24291 -7.23525 -7.23482 -7.23330 -7.23291 -6.51702 -6.50480 -6.50466 -2.62797 -2.62454 -2.62443 -2.61473 -2.61473 -1.08936 -1.06426 -0.91984 -0.91282 -0.88355 -0.85483 -0.83925 -0.83325 -0.80038 -0.76059 -0.74769 -0.73780 -0.70980 -0.63810 -0.63524 -0.62547 -0.61338 -0.59687 -0.58337 -0.54885 -0.53002 -0.50975 -0.50433 -0.49888 -0.47724 -0.47186 -0.46814 -0.45202 -0.44572 -0.43507 -0.43355 -0.42876 -0.41888 -0.41238 -0.38973 -0.38880 -0.38193 -0.37658 -0.36945 -0.35229 -0.34951 -0.34342 -0.33134 -0.32945 -0.32412 -0.30844 -0.29726 -0.28896 -0.28674 -0.28080 -0.27647 -0.26913 -0.25583 -0.03726 -0.03559 -0.02650 -0.01181 -0.01001 0.00089 0.00946 0.01513 0.01794 0.02459 0.02875 0.03313 0.03584 0.03775 0.04316 0.04965 0.05174 0.05682 0.06013 0.06304 0.06365 0.07038 0.07237 0.07621 0.07707 0.08151 0.08647 0.08962 0.09641 0.10065 0.10254 0.10456 0.10678 0.11226 0.11715 0.12046 0.12286 0.12448 0.12759 0.13105 0.13555 0.13937 0.14136 0.14575 0.15254 0.15357 0.15989 0.16523 0.16718 0.16958 0.17256 0.17496 0.17826 0.17943 0.18255 0.18821 0.19095 0.19660 0.19688 0.20297 0.20368 0.20761 0.20905 0.21304 0.21581 0.22130 0.22377 0.22855 0.23036 0.23214 0.23670 0.24006 0.24241 0.24600 0.24672 0.25015 0.25290 0.25832 0.26160 0.26906 0.27022 0.27124 0.27286 0.27771 0.27954 0.28167 0.28606 0.29287 0.29868 0.29962 0.30184 0.31344 0.31767 0.31863 0.32471 0.32741 0.33128 0.33299 0.33828 0.34519 0.35128 0.35958 0.36299 0.36757 0.37078 0.38175 0.39580 0.40254 0.41337 0.41649 0.42394 0.42792 0.43160 0.43695 0.44173 0.44853 0.45787 0.46386 0.46981 0.47180 0.47846 0.48177 0.49164 0.50169 0.51134 0.51951 0.52364 0.53069 0.54177 0.55035 0.55578 0.56700 0.57024 0.58672 0.59398 0.59596 0.59778 0.60042 0.60898 0.61314 0.62089 0.62248 0.62748 0.63959 0.64226 0.64797 0.66216 0.66900 0.67361 0.67489 0.68024 0.68086 0.68726 0.69466 0.69786 0.70754 0.70962 0.71858 0.72044 0.72396 0.73230 0.73570 0.74930 0.75140 0.75572 0.76650 0.77635 0.78349 0.78715 0.79563 0.80102 0.81835 0.82541 0.83471 0.84564 0.85389 0.86095 0.86227 0.87361 0.88084 0.88282 0.88560 0.89410 0.89790 0.90534 0.90758 0.91568 0.92107 0.92929 0.93420 0.93970 0.94830 0.95285 0.96225 0.97170 0.97677 0.98337 0.99835 1.00248 1.00927 1.01959 1.02178 1.02804 1.03528 1.06063 1.08054 1.08984 1.10854 1.11402 1.12668 1.13316 1.13958 1.14790 1.16780 1.18791 1.19070 1.19524 1.21751 1.22447 1.24625 1.24918 1.26369 1.26835 1.29196 1.30877 1.31902 1.32394 1.33207 1.33730 1.35356 1.36683 1.38072 1.41614 1.42329 1.44586 1.45372 1.46725 1.49021 1.49206 1.51654 1.52756 1.54020 1.54793 1.56581 1.57539 1.57890 1.58223 1.58889 1.60401 1.61808 1.61891 1.62825 1.64357 1.66181 1.66808 1.67123 1.68537 1.68882 1.69652 1.71097 1.71726 1.72741 1.74624 1.75768 1.76198 1.76735 1.77446 1.78554 1.79375 1.80429 1.81716 1.82675 1.83118 1.86746 1.87329 1.87855 1.88236 1.89507 1.90993 1.92529 1.93144 1.94452 1.95613 1.96807 1.97974 1.98596 1.99826 2.01658 2.03006 2.03957 2.04762 2.05978 2.07123 2.08966 2.10191 2.11047 2.12692 2.13106 2.18390 2.18812 2.20861 2.22432 2.23807 2.24520 2.26205 2.27371 2.28299 2.28499 2.30184 2.31044 2.31937 2.32290 2.34312 2.34989 2.35329 2.39309 2.40847 2.42131 2.43417 2.43534 2.46530 2.47540 2.48572 2.52404 2.53118 2.53545 2.55120 2.55881 2.56702 2.58969 2.59602 2.60203 2.61876 2.63540 2.64801 2.66124 2.68182 2.69608 2.70618 2.71960 2.73155 2.74505 2.75771 2.77168 2.77586 2.79194 2.80006 2.80415 2.81235 2.83102 2.83762 2.84551 2.85400 2.85634 2.86454 2.87778 2.89096 2.90418 2.91700 2.94645 2.94898 2.96333 2.98278 2.99945 3.03193 3.05417 3.09573 3.09893 3.11048 3.12801 3.13347 3.14257 3.15879 3.18792 3.20498 3.23026 3.23849 3.27047 3.32389 3.36672 3.40219 3.44926 3.51020 3.54666 3.56326 3.57937 3.65778 3.67619 3.71000 3.77257 3.78843 3.80510 3.82612 3.84368 3.88066 3.90614 3.95465 4.00723 4.06274 4.06517 4.10510 4.11582 4.15243 4.17057 4.18042 4.19906 4.21953 4.30295 4.33730 4.37743 4.39830 4.46746 4.57517 4.64618 4.80796 4.82832 5.09686 5.19593 5.43569 5.48156 5.65495 6.75663 7.59555 7.60119 7.73434 9.77811 9.84387 23.53158 23.76118 23.80566 23.87899 23.88636 23.90658 23.93245 23.94643 23.95444 23.96620 24.04040 24.07107 24.15666 25.84306 25.95592 26.11168 26.34302 26.61414 26.80012 35.48516 35.53924 35.67868 48.01973 49.99092 215.77115 215.85060 289.79292 289.79888 289.952911020 .82971 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 -0.107035 0.141644 0.409417 -0.101229 0.144948 -0.127653 -0.277323 0.412360 -0.555165 0.029316 -0.851366 -0.307699 0.664526 -0.616517 -0.595173 -0.350524 -0.883428 0.041806 0.529195 -0.104005 0.214295 0.211627 0.246110 0.241669 0.228442 0.199002 0.208230 0.186569 0.201766 0.186699 0.199320 0.180176 -0.00000 1.72847122e+00 -3.99093841e-01 -2.71338197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3933 -1.0144 -0.6897 4.5614 -159.6666 -157.6398 -142.2232 12.6860 -1.1009 2.3534 -6.4901 -4.4632 10.9533 12.6860 -1.1009 2.3534 109.4771 -90.3423 -20.9110 97.9066 17.2618 6.0747 56.8389 -17.7276 22.2436 -2.3216 -7005.8435 -3248.7246 -1196.1660 -118.9688 -56.2032 108.9441 72.4509 5.9653 -11.6282 -1650.3716 -1299.2248 -722.5208 -12.0398 -94.2094 11.4254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4236.9155344 9.128E-9 9.599E-6 -1.4227834,-6.8753179,8.2981013,9.1256623,-0.7932374,-0.1022767 C01 [X(C13H12Br1Cl2N3O1)] -1.6108526 0.6740219 -0.4139584 -0.000012228 0.000012903 0.000006720 0.000000275 -0.000011193 0.000004051 0.000003560 -0.000003771 0.000007380 -0.000003821 0.000011563 -0.000004933 0.000025676 -0.000001679 -0.000032150 -0.000016433 -0.000015879 0.000005900 -0.000005284 0.000032145 -0.000018168 -0.000000664 -0.000000974 -0.000008482 0.000001906 0.000006905 0.000019160 -0.000002817 0.000011742 0.000005196 -0.000014879 0.000002312 0.000005172 0.000010857 -0.000009501 -0.000006202 -0.000001728 -0.000008831 0.000000494 0.000001891 -0.000005007 0.000005031 0.000003173 0.000005085 0.000006169 0.000002307 -0.000002579 0.000010476 0.000006427 0.000001273 0.000000738 -0.000014284 -0.000030017 0.000019708 -0.000005632 -0.000004310 0.000001656 -0.000001324 -0.000012467 -0.000009727 0.000005022 -0.000000544 0.000001273 0.000003329 0.000000482 -0.000004650 0.000004290 0.000005101 0.000007271 0.000008815 -0.000002460 -0.000009982 0.000000641 -0.000000470 -0.000001841 0.000003196 0.000010778 -0.000002350 0.000005635 0.000009910 -0.000000141 -0.000002099 0.000003535 0.000000322 0.000003680 -0.000009189 0.000005161 0.000001834 0.000004655 0.000005351 -0.000007213 0.000005701 -0.000010721 -0.000004109 -0.000005218 -0.000007881 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:-4.2563,1.5859,-.5644;.9399,1.3056,2.3607;5.3121,1.1799,-.7796;-1.0108,-.8518,-1.2212;.2209,-2.4986,.8481;1.447,-2.5788,1.4401;1.224,-4.1821,-.1389;-.5499,-.2805,.0282;-1.5318,.8963,.3289;-2.415,.9378,-.9182;-.6817,-1.3868,1.1053;-2.3856,-.4976,-1.4135;.9069,.137,-.1595;1.6477,.8245,.812;1.5901,-.2311,-1.3242;2.9877,1.1556,.6334;2.9302,.0765,-1.5315;.1172,-3.4505,-.0953;3.6137,.7731,-.545;2.0024,-3.603,.8182;-1.02,1.8417,.4835;-2.1203,.674,1.2201;-2.0222,1.6173,-1.6704;-1.7052,-1.762,1.0927;-.4666,-1.006,2.0999;-3.043,-1.1427,-.8193;-2.6157,-.6112,-2.4718;1.0571,-.7775,-2.0884;3.528,1.6922,1.4012;3.4274,-.2251,-2.4441;-.7653,-3.5784,-.7;2.9943,-3.9474,1.0659; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization bromuconazole_cis CONF2 water 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:-4.2563,1.5859,-.5644;.9399,1.3056,2.3607;5.3121,1.1799,-.7796;-1.0108,-.8518,-1.2212;.2209,-2.4986,.8481;1.447,-2.5788,1.4401;1.224,-4.1821,-.1389;-.5499,-.2805,.0282;-1.5318,.8963,.3289;-2.415,.9378,-.9182;-.6817,-1.3868,1.1053;-2.3856,-.4976,-1.4135;.9069,.137,-.1595;1.6477,.8245,.812;1.5901,-.2311,-1.3242;2.9877,1.1556,.6334;2.9302,.0765,-1.5315;.1172,-3.4505,-.0953;3.6137,.7731,-.545;2.0024,-3.603,.8182;-1.02,1.8417,.4835;-2.1203,.674,1.2201;-2.0222,1.6173,-1.6704;-1.7052,-1.762,1.0927;-.4666,-1.006,2.0999;-3.043,-1.1427,-.8193;-2.6157,-.6112,-2.4718;1.0571,-.7775,-2.0884;3.528,1.6922,1.4012;3.4274,-.2251,-2.4441;-.7653,-3.5784,-.7;2.9943,-3.9474,1.0659; Optimization bromuconazole_cis CONF2 water 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/water/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 1.9839 1.7695 1.7622 1.4491 1.4326 1.3639 1.455 1.3442 1.3207 1.3275 1.3628 1.5619 1.5497 1.527 1.5287 1.086 1.0909 1.5187 1.0871 1.0902 1.0864 1.0961 1.0889 1.4019 1.3995 1.3918 1.3906 1.0801 1.3881 1.0814 1.3876 1.0821 1.0774 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -21.5966 95.9649 -144.3965 39.4035 -79.5557 160.1368 -171.8196 -0.9226 95.2784 -145.147 -27.807 -73.7874 45.7872 163.1272 1.1372 -179.7569 171.2875 -9.6066 0.4365 -179.1107 -0.8059 -179.8668 0.214 179.7527 -5.0401 -125.2959 113.5592 -120.1245 119.6196 -1.5253 113.2152 -7.0407 -128.1856 65.8352 -53.7356 -173.265 179.8737 60.3029 -59.2266 -51.5645 -171.1353 69.3352 174.7879 -8.68 57.9676 -125.5003 -68.3395 108.1926 150.0244 27.7461 -91.6544 -88.7812 148.9405 29.54 32.1705 -90.1077 150.4917 -163.8947 -45.3948 79.9279 -41.0043 77.4956 -157.1817 79.0167 -162.4835 -37.1607 -1.1537 177.861 -177.7862 1.2285 -177.5945 2.1825 -0.8258 178.9512 178.2121 -1.3131 -0.8601 179.6148 0.0718 179.9155 -179.7051 0.1386 -179.7168 0.0405 -0.1937 179.5636 -179.9037 0.3409 0.2533 -179.5021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00407 0.00577 0.00656 0.00809 0.01000 0.01469 0.01713 0.01785 0.02050 0.02397 0.02456 0.02535 0.02719 0.02740 0.02760 0.02968 0.03703 0.03866 0.04255 0.04448 0.04655 0.04730 0.04954 0.05606 0.05752 0.06041 0.06161 0.06662 0.06860 0.07229 0.07969 0.08312 0.09384 0.09494 0.09706 0.11097 0.11118 0.11293 0.11854 0.11935 0.12191 0.12347 0.14027 0.14965 0.15054 0.15386 0.17669 0.18264 0.19527 0.20240 0.20551 0.21168 0.22428 0.23218 0.23665 0.24436 0.25036 0.25215 0.25385 0.26285 0.26425 0.28543 0.29694 0.30194 0.32773 0.33189 0.33821 0.34151 0.34423 0.34616 0.34937 0.35072 0.35381 0.36210 0.36445 0.36658 0.37082 0.37356 0.37960 0.38823 0.39985 0.41986 0.43123 0.45593 0.46479 0.48834 0.50470 0.55053 0.55360 Angle between quadratic step and forces= 82.94 degrees. 1 2 3 0.00585119 0.00002360 0.00000000 0.00001740 0.00000226 0.00000226 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 3.74894 3.34378 3.33010 2.73834 2.70720 2.57738 2.74948 2.54012 2.49578 2.50854 2.57525 2.95156 2.92847 2.88569 2.88883 2.05234 2.06151 2.87001 2.05438 2.06009 2.05305 2.07132 2.05778 2.64925 2.64459 2.63013 2.62780 2.04112 2.62311 2.04351 2.62218 2.04488 2.03602 2.03878 1.90026 2.12450 1.90959 2.23619 1.79181 1.79154 1.83696 1.86590 1.88100 1.92902 2.00138 1.94098 1.79940 1.96821 1.92076 1.94421 1.93935 1.89156 1.98191 1.96590 1.82827 1.80207 1.95267 1.93692 1.94964 1.89375 1.88268 1.89386 1.94897 1.89350 1.78082 1.93615 1.88330 1.94744 1.99491 1.91629 2.15674 2.08989 2.03508 2.12769 2.01837 2.13701 2.13692 2.07262 2.07364 2.06869 2.10358 2.11088 2.07112 2.10239 2.10967 1.92732 2.14257 2.21317 2.07608 2.08972 2.11738 2.00432 2.12485 2.15399 -0.37693 1.67490 -2.52019 0.68772 -1.38851 2.79491 -2.99882 -0.01610 1.66292 -2.53329 -0.48532 -1.28783 0.79914 2.84711 0.01985 -3.13735 2.98953 -0.16767 0.00762 -3.12607 -0.01406 -3.13927 0.00374 3.13728 -0.08797 -2.18683 1.98198 -2.09657 2.08776 -0.02662 1.97598 -0.12288 -2.23726 1.14904 -0.93786 -3.02405 3.13939 1.05248 -1.03370 -0.89997 -2.98687 1.21013 3.05062 -0.15150 1.01173 -2.19039 -1.19275 1.88832 2.61842 0.48426 -1.59967 -1.54952 2.59950 0.51557 0.56148 -1.57268 2.62658 -2.86050 -0.79229 1.39501 -0.71566 1.35255 -2.74334 1.37910 -2.83587 -0.64858 -0.02014 3.10426 -3.10295 0.02144 -3.09961 0.03809 -0.01441 3.12329 3.11039 -0.02292 -0.01501 3.13487 0.00125 3.14012 -3.13645 0.00242 -3.13665 0.00071 -0.00338 3.13398 -3.13991 0.00595 0.00442 -3.13290 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 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 0.00001 -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 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 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 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00057 -0.00005 0.00001 -0.00039 -0.00024 -0.00004 -0.00006 -0.00004 0.00001 -0.00002 -0.00001 0.00024 0.00030 -0.00023 0.00061 0.00009 -0.00016 0.00032 -0.00004 -0.00003 0.00001 -0.00002 -0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00059 0.00011 0.00005 -0.00006 -0.00002 0.00002 -0.00004 0.00060 -0.00017 -0.00038 0.00049 -0.00045 0.00067 -0.00060 0.00029 -0.00080 0.00074 -0.00023 0.00021 -0.00068 -0.00034 0.00093 -0.00019 0.00006 0.00002 -0.00008 0.00001 0.00062 -0.00035 -0.00022 0.00037 0.00002 -0.00005 0.00017 -0.00028 -0.00019 -0.00010 0.00002 0.00007 -0.00014 0.00015 -0.00001 -0.00005 0.00007 -0.00002 -0.00004 0.00004 -0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00006 -0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00002 -0.00729 -0.00745 -0.00775 0.00253 0.00212 0.00237 -0.00034 0.00023 0.00039 0.00111 0.00081 -0.00032 0.00040 0.00010 -0.00032 -0.00011 0.00032 0.00054 -0.00007 -0.00009 0.00026 0.00003 -0.00011 -0.00010 0.00897 0.00982 0.01032 0.00846 0.00932 0.00982 0.00900 0.00986 0.01036 -0.00139 -0.00169 -0.00160 -0.00129 -0.00160 -0.00151 -0.00129 -0.00160 -0.00151 -0.00176 -0.00212 -0.00189 -0.00225 -0.00139 -0.00175 -0.00770 -0.00760 -0.00813 -0.00842 -0.00832 -0.00885 -0.00875 -0.00866 -0.00919 0.00299 0.00330 0.00295 0.00348 0.00379 0.00344 0.00382 0.00413 0.00378 -0.00024 -0.00029 0.00011 0.00006 0.00025 0.00017 -0.00009 -0.00017 -0.00003 -0.00005 0.00002 0.00000 0.00004 -0.00001 0.00012 0.00007 -0.00004 -0.00007 -0.00003 -0.00006 0.00001 0.00005 0.00006 0.00009 0.00057 -0.00005 0.00001 -0.00039 -0.00024 -0.00004 -0.00006 -0.00004 0.00001 -0.00002 -0.00001 0.00023 0.00030 -0.00023 0.00061 0.00009 -0.00016 0.00032 -0.00004 -0.00003 0.00001 -0.00002 -0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00060 0.00011 0.00005 -0.00006 -0.00002 0.00002 -0.00004 0.00060 -0.00017 -0.00037 0.00049 -0.00045 0.00065 -0.00059 0.00029 -0.00080 0.00074 -0.00024 0.00022 -0.00068 -0.00034 0.00092 -0.00019 0.00006 0.00002 -0.00008 0.00001 0.00062 -0.00035 -0.00022 0.00037 0.00002 -0.00005 0.00016 -0.00028 -0.00019 -0.00010 0.00002 0.00007 -0.00014 0.00015 -0.00001 -0.00005 0.00007 -0.00002 -0.00004 0.00004 -0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00006 -0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00002 -0.00728 -0.00745 -0.00775 0.00253 0.00212 0.00237 -0.00034 0.00023 0.00039 0.00111 0.00081 -0.00032 0.00040 0.00010 -0.00032 -0.00011 0.00032 0.00054 -0.00007 -0.00009 0.00026 0.00003 -0.00011 -0.00010 0.00897 0.00982 0.01032 0.00846 0.00932 0.00982 0.00900 0.00986 0.01035 -0.00138 -0.00169 -0.00160 -0.00129 -0.00160 -0.00151 -0.00129 -0.00160 -0.00151 -0.00176 -0.00212 -0.00188 -0.00224 -0.00139 -0.00175 -0.00770 -0.00760 -0.00813 -0.00842 -0.00832 -0.00885 -0.00875 -0.00866 -0.00919 0.00299 0.00330 0.00295 0.00348 0.00379 0.00344 0.00382 0.00413 0.00378 -0.00024 -0.00029 0.00011 0.00006 0.00025 0.00017 -0.00009 -0.00017 -0.00003 -0.00005 0.00002 0.00000 0.00004 -0.00001 0.00012 0.00007 -0.00004 -0.00007 -0.00003 -0.00006 0.00001 0.00005 0.00006 0.00009 3.74951 3.34373 3.33011 2.73795 2.70696 2.57734 2.74942 2.54008 2.49580 2.50852 2.57524 2.95180 2.92877 2.88545 2.88943 2.05243 2.06135 2.87033 2.05433 2.06007 2.05306 2.07129 2.05776 2.64920 2.64461 2.63014 2.62779 2.04114 2.62312 2.04351 2.62219 2.04487 2.03604 2.03878 1.89966 2.12460 1.90964 2.23613 1.79179 1.79157 1.83691 1.86651 1.88083 1.92865 2.00187 1.94053 1.80006 1.96762 1.92105 1.94341 1.94009 1.89132 1.98212 1.96522 1.82792 1.80299 1.95248 1.93699 1.94966 1.89367 1.88270 1.89448 1.94862 1.89327 1.78119 1.93617 1.88325 1.94761 1.99463 1.91610 2.15664 2.08991 2.03514 2.12755 2.01852 2.13699 2.13687 2.07269 2.07362 2.06866 2.10362 2.11088 2.07111 2.10241 2.10966 1.92729 2.14255 2.21323 2.07606 2.08969 2.11742 2.00430 2.12484 2.15401 -0.38422 1.66745 -2.52794 0.69025 -1.38639 2.79729 -2.99916 -0.01587 1.66331 -2.53218 -0.48452 -1.28815 0.79954 2.84721 0.01952 -3.13746 2.98985 -0.16713 0.00754 -3.12616 -0.01381 -3.13924 0.00362 3.13718 -0.07900 -2.17700 1.99230 -2.08811 2.09708 -0.01680 1.98498 -0.11302 -2.22691 1.14766 -0.93955 -3.02565 3.13810 1.05088 -1.03521 -0.90126 -2.98847 1.20862 3.04886 -0.15362 1.00984 -2.19264 -1.19414 1.88657 2.61072 0.47666 -1.60780 -1.55794 2.59118 0.50672 0.55273 -1.58133 2.61739 -2.85751 -0.78899 1.39796 -0.71218 1.35634 -2.73990 1.38292 -2.83174 -0.64480 -0.02037 3.10397 -3.10284 0.02150 -3.09936 0.03826 -0.01451 3.12312 3.11035 -0.02296 -0.01499 3.13487 0.00129 3.14011 -3.13633 0.00249 -3.13669 0.00063 -0.00341 3.13392 -3.13990 0.00600 0.00448 -3.13281 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.031491 0.005852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.490820e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2256.1800893080 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 -0.0441485452 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.969560 0.000000 9.579499 5.384643 0.000000 4.111785 4.614119 6.656034 0.000000 6.222830 4.156570 6.488609 2.917429 0.000000 7.340972 4.024040 5.830464 4.013234 1.363892 0.000000 7.967735 6.036837 6.773047 4.154174 2.194195 2.261307 0.000000 4.191941 3.190003 6.094986 1.449069 2.487211 3.356009 4.289141 0.000000 2.948985 3.225719 6.938913 2.393733 3.855781 4.709996 5.796851 1.561900 0.000000 1.983851 4.705531 7.732177 2.294796 4.677255 5.730856 6.329552 2.420467 1.528702 0.000000 4.939925 3.384484 6.787300 2.409881 1.454960 2.462532 3.604630 1.549679 2.557011 3.535947 0.000000 2.926025 5.343721 7.903830 1.432589 3.989079 5.211812 5.313150 2.344225 2.389111 1.518743 3.168383 0.000000 5.377954 2.778245 4.569265 2.404699 2.903852 3.197772 4.330731 1.527040 2.600469 3.500294 2.538825 3.579894 0.000000 6.109947 1.769454 4.010973 3.743231 3.616684 3.466581 5.113694 2.581643 3.216768 4.417220 3.225242 4.792510 1.401924 0.000000 6.169203 4.045081 4.017622 2.675917 3.425641 3.629475 4.141150 2.531930 3.708033 4.191868 3.521234 3.985559 1.399458 2.383464 0.000000 7.354962 2.683234 2.720352 4.843274 4.588540 4.119478 5.674312 3.865642 4.537130 5.625283 4.489001 5.982869 2.448657 1.391806 2.776373 0.000000 7.406764 4.541124 2.730612 4.060799 4.431106 4.252206 4.794425 3.830330 4.903332 5.448807 4.705379 5.348016 2.445355 2.774273 1.390572 2.419607 0.000000 6.686784 5.415649 6.992586 3.048557 1.344171 2.210336 1.327461 3.241746 4.668399 5.132894 2.517640 4.089192 3.673925 4.630487 3.747525 5.476018 4.734544 0.000000 7.911868 3.984481 1.762214 4.948066 4.914859 4.457594 5.516252 4.332872 5.220575 6.042440 5.083214 6.193511 2.807070 2.389403 2.389635 1.388092 1.387597 5.501462 0.000000 8.246644 5.253806 6.031888 4.561563 2.096244 1.320712 1.362764 4.263422 5.742251 6.568639 3.492576 5.820494 4.017867 4.441707 4.016118 4.863046 4.463295 2.100351 4.858460 0.000000 3.411347 2.766330 6.490732 3.187599 4.528879 5.151815 6.458218 2.220830 1.086049 2.174337 3.305183 3.306904 2.651896 2.873852 3.791640 4.068748 4.772886 5.443828 4.865240 6.236261 0.000000 2.928880 3.326406 7.713384 3.085257 3.960428 4.832638 6.050853 2.190431 1.090902 2.174537 2.515894 2.894620 3.369856 3.793023 4.589038 5.164095 5.782415 4.873203 6.000322 5.954040 1.765409 0.000000 2.493163 5.012125 7.401138 2.705671 5.321161 6.270327 6.820254 2.941864 2.181152 1.087129 4.304219 2.161158 3.612975 4.500972 4.072417 5.533468 5.188385 5.721913 5.808753 7.045644 2.386252 3.042114 0.000000 4.523555 4.244365 7.836028 2.581632 2.076565 3.274738 3.994216 2.159312 2.771322 3.440419 1.090155 2.888397 3.463715 4.243903 4.363881 5.544952 5.635054 2.753793 6.115463 4.148554 3.718470 2.474401 4.376618 0.000000 5.308301 2.718443 6.816438 3.368910 2.065751 2.563314 4.237625 2.196609 2.808906 4.084523 1.086428 4.035446 2.880617 3.078922 4.068697 4.330753 5.088954 3.336896 5.177767 3.805617 3.320866 2.516192 4.849382 1.766342 0.000000 2.997034 5.654229 8.672032 2.091833 3.907912 5.227543 5.282848 2.770762 2.785606 2.175445 3.056084 1.096093 4.204118 5.341685 4.748789 6.615247 6.137838 3.979600 6.932264 5.847244 3.833556 2.882842 3.063281 2.414355 3.895902 0.000000 3.340246 6.298394 8.301924 2.048730 4.757106 5.973217 5.739072 3.259869 3.360238 2.203060 4.139770 1.088933 4.279606 5.569655 4.376060 6.645413 5.666948 4.601961 6.665838 6.411007 4.158930 3.940436 2.441431 3.854708 5.066983 1.787632 0.000000 6.011726 4.914067 4.863064 2.243667 3.504999 3.980868 3.926859 2.703604 3.917558 4.045644 3.687149 3.519365 2.139940 3.365667 1.080116 3.856432 2.132603 3.464293 3.364841 4.162406 4.217719 4.811345 3.923181 4.326570 4.462713 4.307539 3.696495 0.000000 8.029331 2.787175 2.863871 5.826634 5.367092 4.751114 6.495159 4.733475 5.233016 6.423987 5.223913 6.905636 3.424113 2.153014 3.857735 1.081381 3.401251 6.349802 2.154041 5.541324 4.642047 5.742191 6.343863 6.277950 4.870858 7.492982 7.619076 4.937794 0.000000 8.115005 5.622918 2.880367 4.646112 5.127302 4.954656 5.081978 4.683398 5.791430 6.149379 5.552739 5.909933 3.420987 3.856339 2.151784 3.401538 1.082102 5.184349 2.153473 4.907451 5.711579 6.709096 5.804401 6.419848 6.034956 6.734099 6.055510 2.459666 4.297938 0.000000 6.235023 6.010737 7.719000 2.786850 2.129548 3.236246 2.153290 3.384149 4.655008 4.813037 2.840616 3.553300 4.110027 5.243501 4.140252 6.186553 5.263740 1.077415 6.175323 3.156791 5.553608 4.858542 5.432901 2.719601 3.813824 3.336901 3.920132 3.618612 7.115203 5.644939 0.000000 9.265385 5.787205 5.921810 5.554762 3.136643 2.099435 2.154161 5.204268 6.670149 7.554007 4.480126 6.855092 4.747772 4.964839 4.636304 5.121348 4.789886 3.142130 5.026129 1.078876 7.068785 6.894997 7.976118 5.182879 4.658232 6.918808 7.424123 4.873528 5.674740 5.134480 4.170022 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:4.5889,-.8531,-.1773;-.7562,-1.3029,2.4425;-4.865,-2.2112,-.9172;1.0135,.8973,-1.2068;-.624,2.4438,.6475;-1.8812,2.344,1.1667;-1.8421,3.8376,-.5306;.5797,.3475,.0618;1.7324,-.6052,.5125;2.6893,-.5792,-.6795;.4422,1.5372,1.0453;2.4389,.7855,-1.2972;-.7646,-.3409,-.1638;-1.4343,-1.0766,.8239;-1.4239,-.1919,-1.3893;-2.6798,-1.6583,.6059;-2.6718,-.7529,-1.6379;-.6286,3.3248,-.3676;-3.2846,-1.4858,-.6316;-2.567,3.2003,.4315;1.3871,-1.6135,.7213;2.2123,-.2131,1.4103;2.4734,-1.3734,-1.3897;1.3817,2.0902,1.0529;.2329,1.1996,2.0565;2.9311,1.5823,-.7277;2.7145,.8591,-2.3481;-.9469,.3831,-2.1693;-3.166,-2.2248,1.3883;-3.1533,-.6162,-2.5973;.2553,3.5652,-.935;-3.6184,3.3763,.5974; 0.3291729 0.1338702 0.1141849 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= 2.55D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 9.47D-07 NBFU= 551 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 558 557 558 558 558 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.91553444606 -4236.91553445 1 4.228529778452e+03 -1.457917354626e+04 3.857588270084e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9880 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 2.49D+02 5.86D+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= 3.70D+01 8.79D-01. 96 vectors produced by pass 2 Test12= 4.34D-14 1.01D-09 XBig12= 4.92D-01 6.65D-02. 96 vectors produced by pass 3 Test12= 4.34D-14 1.01D-09 XBig12= 6.67D-03 8.82D-03. 96 vectors produced by pass 4 Test12= 4.34D-14 1.01D-09 XBig12= 2.07D-05 2.55D-04. 96 vectors produced by pass 5 Test12= 4.34D-14 1.01D-09 XBig12= 3.78D-08 1.29D-05. 50 vectors produced by pass 6 Test12= 4.34D-14 1.01D-09 XBig12= 5.84D-11 4.15D-07. 3 vectors produced by pass 7 Test12= 4.34D-14 1.01D-09 XBig12= 9.86D-14 2.67D-08. 1 vectors produced by pass 8 Test12= 4.34D-14 1.01D-09 XBig12= 2.40D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 630 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.594 17.816 252.085 19.045 -32.071 289.053 379.519 20.369 269.565 24.957 -40.906 327.324 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT101761.900S Sat Jul 3 06:47:38 2021 -482.82363 -101.56539 -101.56382 -62.47656 -56.29678 -56.29306 -56.29302 -19.14647 -14.40607 -14.34640 -14.31546 -10.26386 -10.25555 -10.25032 -10.24183 -10.23614 -10.22854 -10.22419 -10.22307 -10.21012 -10.20085 -10.19329 -10.19211 -10.18754 -9.48037 -9.47839 -8.68611 -7.24485 -7.24291 -7.23525 -7.23482 -7.23330 -7.23291 -6.51702 -6.50480 -6.50466 -2.62797 -2.62454 -2.62443 -2.61473 -2.61473 -1.08936 -1.06426 -0.91984 -0.91282 -0.88355 -0.85483 -0.83925 -0.83325 -0.80038 -0.76059 -0.74769 -0.73780 -0.70980 -0.63810 -0.63524 -0.62547 -0.61338 -0.59687 -0.58337 -0.54885 -0.53002 -0.50975 -0.50433 -0.49888 -0.47724 -0.47186 -0.46814 -0.45202 -0.44572 -0.43507 -0.43355 -0.42876 -0.41888 -0.41238 -0.38973 -0.38880 -0.38193 -0.37658 -0.36945 -0.35229 -0.34951 -0.34342 -0.33134 -0.32945 -0.32412 -0.30844 -0.29726 -0.28896 -0.28674 -0.28080 -0.27647 -0.26913 -0.25583 -0.03726 -0.03559 -0.02650 -0.01181 -0.01001 0.00089 0.00946 0.01513 0.01794 0.02459 0.02875 0.03313 0.03584 0.03775 0.04316 0.04965 0.05174 0.05682 0.06013 0.06304 0.06365 0.07038 0.07237 0.07621 0.07707 0.08151 0.08647 0.08962 0.09641 0.10065 0.10254 0.10456 0.10678 0.11226 0.11715 0.12046 0.12286 0.12448 0.12759 0.13105 0.13555 0.13937 0.14136 0.14575 0.15254 0.15357 0.15989 0.16523 0.16718 0.16958 0.17256 0.17496 0.17826 0.17943 0.18255 0.18821 0.19095 0.19660 0.19688 0.20297 0.20368 0.20761 0.20905 0.21304 0.21581 0.22130 0.22377 0.22855 0.23036 0.23214 0.23670 0.24006 0.24241 0.24600 0.24672 0.25015 0.25290 0.25832 0.26160 0.26906 0.27022 0.27124 0.27286 0.27771 0.27954 0.28167 0.28606 0.29287 0.29868 0.29962 0.30184 0.31344 0.31767 0.31863 0.32471 0.32741 0.33128 0.33299 0.33828 0.34519 0.35128 0.35958 0.36299 0.36757 0.37078 0.38175 0.39580 0.40254 0.41337 0.41649 0.42394 0.42792 0.43160 0.43695 0.44173 0.44853 0.45787 0.46386 0.46981 0.47180 0.47846 0.48177 0.49164 0.50169 0.51134 0.51951 0.52364 0.53069 0.54177 0.55035 0.55578 0.56700 0.57024 0.58672 0.59398 0.59596 0.59778 0.60042 0.60898 0.61314 0.62089 0.62248 0.62748 0.63959 0.64226 0.64797 0.66216 0.66900 0.67361 0.67489 0.68024 0.68086 0.68726 0.69466 0.69786 0.70754 0.70962 0.71858 0.72044 0.72396 0.73230 0.73570 0.74930 0.75140 0.75572 0.76650 0.77635 0.78349 0.78715 0.79563 0.80102 0.81835 0.82541 0.83471 0.84564 0.85389 0.86095 0.86227 0.87361 0.88084 0.88282 0.88560 0.89410 0.89790 0.90534 0.90758 0.91568 0.92107 0.92929 0.93420 0.93970 0.94830 0.95285 0.96225 0.97170 0.97677 0.98337 0.99835 1.00248 1.00927 1.01959 1.02178 1.02804 1.03528 1.06063 1.08054 1.08984 1.10854 1.11402 1.12668 1.13316 1.13958 1.14790 1.16780 1.18791 1.19070 1.19524 1.21751 1.22447 1.24625 1.24918 1.26369 1.26835 1.29196 1.30877 1.31902 1.32394 1.33207 1.33730 1.35356 1.36683 1.38072 1.41614 1.42329 1.44586 1.45372 1.46725 1.49021 1.49206 1.51654 1.52756 1.54020 1.54793 1.56581 1.57539 1.57890 1.58223 1.58889 1.60401 1.61808 1.61891 1.62825 1.64357 1.66181 1.66808 1.67123 1.68537 1.68882 1.69652 1.71097 1.71726 1.72741 1.74624 1.75768 1.76198 1.76735 1.77446 1.78554 1.79375 1.80429 1.81716 1.82675 1.83118 1.86746 1.87329 1.87855 1.88236 1.89507 1.90993 1.92529 1.93144 1.94452 1.95613 1.96807 1.97974 1.98596 1.99826 2.01658 2.03006 2.03957 2.04762 2.05978 2.07123 2.08966 2.10191 2.11047 2.12692 2.13106 2.18390 2.18812 2.20861 2.22432 2.23807 2.24520 2.26205 2.27371 2.28299 2.28499 2.30184 2.31044 2.31937 2.32290 2.34312 2.34989 2.35329 2.39309 2.40847 2.42131 2.43417 2.43534 2.46530 2.47540 2.48572 2.52404 2.53118 2.53545 2.55120 2.55881 2.56702 2.58969 2.59602 2.60203 2.61876 2.63540 2.64801 2.66124 2.68182 2.69608 2.70618 2.71960 2.73155 2.74505 2.75771 2.77168 2.77586 2.79194 2.80006 2.80415 2.81235 2.83102 2.83762 2.84551 2.85400 2.85634 2.86454 2.87778 2.89096 2.90418 2.91700 2.94645 2.94898 2.96333 2.98278 2.99945 3.03193 3.05417 3.09573 3.09893 3.11048 3.12801 3.13347 3.14257 3.15879 3.18792 3.20498 3.23026 3.23849 3.27047 3.32389 3.36672 3.40219 3.44926 3.51020 3.54666 3.56326 3.57937 3.65778 3.67619 3.71000 3.77257 3.78843 3.80510 3.82612 3.84368 3.88066 3.90614 3.95465 4.00723 4.06274 4.06517 4.10510 4.11582 4.15243 4.17057 4.18042 4.19906 4.21953 4.30295 4.33730 4.37743 4.39830 4.46746 4.57517 4.64618 4.80796 4.82832 5.09686 5.19593 5.43569 5.48156 5.65495 6.75663 7.59555 7.60119 7.73434 9.77811 9.84387 23.53158 23.76118 23.80566 23.87899 23.88636 23.90658 23.93245 23.94643 23.95444 23.96620 24.04040 24.07107 24.15666 25.84306 25.95592 26.11168 26.34302 26.61414 26.80012 35.48516 35.53924 35.67868 48.01973 49.99092 215.77115 215.85060 289.79292 289.79888 289.952911020 .82971 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 -0.107035 0.141644 0.409417 -0.101229 0.144947 -0.127653 -0.277322 0.412360 -0.555165 0.029317 -0.851366 -0.307699 0.664525 -0.616517 -0.595173 -0.350524 -0.883428 0.041806 0.529195 -0.104005 0.214295 0.211627 0.246110 0.241669 0.228442 0.199002 0.208230 0.186569 0.201766 0.186700 0.199320 0.180176 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 -0.107035 0.141644 0.409417 -0.101229 0.144947 -0.127653 -0.277322 0.412360 -0.129243 0.275427 -0.381255 0.099533 0.664525 -0.616517 -0.408605 -0.148757 -0.696729 0.241126 0.529195 0.076171 0.00000 1.72846950e+00 -3.99093430e-01 -2.71337960e-01 3.58594187e+02 1.78155484e+01 2.52085305e+02 1.90445546e+01 -3.20711293e+01 2.89052829e+02 -7.3418 -0.0051 -0.0037 -0.0034 8.2233 8.8151 15.8644 27.3362 46.7270 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 12.5406 27.3297 46.7156 64.4117 77.4756 85.2910 114.5708 141.6295 174.1492 187.5348 193.6990 212.3607 229.1902 253.9885 300.7544 326.0026 345.9998 379.5642 401.3054 419.6394 455.8921 464.7635 504.4962 516.9281 562.2032 614.3221 664.8080 674.5327 687.2081 715.1044 735.3700 741.3562 776.8256 793.3526 835.0962 854.2466 883.6444 887.6730 904.4898 908.6175 916.9893 953.0737 978.8212 1003.6097 1024.9506 1027.5347 1042.7356 1054.6373 1080.5462 1108.5425 1116.7037 1121.0923 1126.5376 1166.9967 1189.5181 1198.0597 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-0.000002757 0.000011725 0.000005187 -0.000014919 0.000002411 0.000005135 0.000010813 -0.000009466 -0.000006191 -0.000001787 -0.000008822 0.000000551 0.000001893 -0.000004999 0.000005010 0.000003106 0.000005073 0.000006163 0.000002296 -0.000002558 0.000010509 0.000006452 0.000001244 0.000000702 -0.000014185 -0.000030147 0.000019616 -0.000005583 -0.000004279 0.000001681 -0.000001374 -0.000012531 -0.000009815 0.000005021 -0.000000551 0.000001275 0.000003336 0.000000482 -0.000004656 0.000004279 0.000005091 0.000007285 0.000008808 -0.000002473 -0.000009982 0.000000647 -0.000000473 -0.000001831 0.000003207 0.000010776 -0.000002354 0.000005641 0.000009907 -0.000000137 -0.000002108 0.000003523 0.000000306 0.000003677 -0.000009197 0.000005147 0.000001838 0.000004651 0.000005340 -0.000007251 0.000005709 -0.000010735 -0.000004113 -0.000005206 -0.000007873 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:-4.2563,1.5859,-.5644;.9399,1.3056,2.3607;5.3121,1.1799,-.7796;-1.0108,-.8518,-1.2212;.2209,-2.4986,.8481;1.447,-2.5788,1.4401;1.224,-4.1821,-.1389;-.5499,-.2805,.0282;-1.5318,.8963,.3289;-2.415,.9378,-.9182;-.6817,-1.3868,1.1053;-2.3856,-.4976,-1.4135;.9069,.137,-.1595;1.6477,.8245,.812;1.5901,-.2311,-1.3242;2.9877,1.1556,.6334;2.9302,.0765,-1.5315;.1172,-3.4505,-.0953;3.6137,.7731,-.545;2.0024,-3.603,.8182;-1.02,1.8417,.4835;-2.1203,.674,1.2201;-2.0222,1.6173,-1.6704;-1.7052,-1.762,1.0927;-.4666,-1.006,2.0999;-3.043,-1.1427,-.8193;-2.6157,-.6112,-2.4718;1.0571,-.7775,-2.0884;3.528,1.6922,1.4012;3.4274,-.2251,-2.4441;-.7653,-3.5784,-.7;2.9943,-3.9474,1.0659; 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=Water) 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:-4.2563,1.5859,-.5644;.9399,1.3056,2.3607;5.3121,1.1799,-.7796;-1.0108,-.8518,-1.2212;.2209,-2.4986,.8481;1.447,-2.5788,1.4401;1.224,-4.1821,-.1389;-.5499,-.2805,.0282;-1.5318,.8963,.3289;-2.415,.9378,-.9182;-.6817,-1.3868,1.1053;-2.3856,-.4976,-1.4135;.9069,.137,-.1595;1.6477,.8245,.812;1.5901,-.2311,-1.3242;2.9877,1.1556,.6334;2.9302,.0765,-1.5315;.1172,-3.4505,-.0953;3.6137,.7731,-.545;2.0024,-3.603,.8182;-1.02,1.8417,.4835;-2.1203,.674,1.2201;-2.0222,1.6173,-1.6704;-1.7052,-1.762,1.0927;-.4666,-1.006,2.0999;-3.043,-1.1427,-.8193;-2.6157,-.6112,-2.4718;1.0571,-.7775,-2.0884;3.528,1.6922,1.4012;3.4274,-.2251,-2.4441;-.7653,-3.5784,-.7;2.9943,-3.9474,1.0659; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bromuconazole_cis CONF2 water 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 2256.1800893080 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 -0.0441485452 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.969560 0.000000 9.579499 5.384643 0.000000 4.111785 4.614119 6.656034 0.000000 6.222830 4.156570 6.488609 2.917429 0.000000 7.340972 4.024040 5.830464 4.013234 1.363892 0.000000 7.967735 6.036837 6.773047 4.154174 2.194195 2.261307 0.000000 4.191941 3.190003 6.094986 1.449069 2.487211 3.356009 4.289141 0.000000 2.948985 3.225719 6.938913 2.393733 3.855781 4.709996 5.796851 1.561900 0.000000 1.983851 4.705531 7.732177 2.294796 4.677255 5.730856 6.329552 2.420467 1.528702 0.000000 4.939925 3.384484 6.787300 2.409881 1.454960 2.462532 3.604630 1.549679 2.557011 3.535947 0.000000 2.926025 5.343721 7.903830 1.432589 3.989079 5.211812 5.313150 2.344225 2.389111 1.518743 3.168383 0.000000 5.377954 2.778245 4.569265 2.404699 2.903852 3.197772 4.330731 1.527040 2.600469 3.500294 2.538825 3.579894 0.000000 6.109947 1.769454 4.010973 3.743231 3.616684 3.466581 5.113694 2.581643 3.216768 4.417220 3.225242 4.792510 1.401924 0.000000 6.169203 4.045081 4.017622 2.675917 3.425641 3.629475 4.141150 2.531930 3.708033 4.191868 3.521234 3.985559 1.399458 2.383464 0.000000 7.354962 2.683234 2.720352 4.843274 4.588540 4.119478 5.674312 3.865642 4.537130 5.625283 4.489001 5.982869 2.448657 1.391806 2.776373 0.000000 7.406764 4.541124 2.730612 4.060799 4.431106 4.252206 4.794425 3.830330 4.903332 5.448807 4.705379 5.348016 2.445355 2.774273 1.390572 2.419607 0.000000 6.686784 5.415649 6.992586 3.048557 1.344171 2.210336 1.327461 3.241746 4.668399 5.132894 2.517640 4.089192 3.673925 4.630487 3.747525 5.476018 4.734544 0.000000 7.911868 3.984481 1.762214 4.948066 4.914859 4.457594 5.516252 4.332872 5.220575 6.042440 5.083214 6.193511 2.807070 2.389403 2.389635 1.388092 1.387597 5.501462 0.000000 8.246644 5.253806 6.031888 4.561563 2.096244 1.320712 1.362764 4.263422 5.742251 6.568639 3.492576 5.820494 4.017867 4.441707 4.016118 4.863046 4.463295 2.100351 4.858460 0.000000 3.411347 2.766330 6.490732 3.187599 4.528879 5.151815 6.458218 2.220830 1.086049 2.174337 3.305183 3.306904 2.651896 2.873852 3.791640 4.068748 4.772886 5.443828 4.865240 6.236261 0.000000 2.928880 3.326406 7.713384 3.085257 3.960428 4.832638 6.050853 2.190431 1.090902 2.174537 2.515894 2.894620 3.369856 3.793023 4.589038 5.164095 5.782415 4.873203 6.000322 5.954040 1.765409 0.000000 2.493163 5.012125 7.401138 2.705671 5.321161 6.270327 6.820254 2.941864 2.181152 1.087129 4.304219 2.161158 3.612975 4.500972 4.072417 5.533468 5.188385 5.721913 5.808753 7.045644 2.386252 3.042114 0.000000 4.523555 4.244365 7.836028 2.581632 2.076565 3.274738 3.994216 2.159312 2.771322 3.440419 1.090155 2.888397 3.463715 4.243903 4.363881 5.544952 5.635054 2.753793 6.115463 4.148554 3.718470 2.474401 4.376618 0.000000 5.308301 2.718443 6.816438 3.368910 2.065751 2.563314 4.237625 2.196609 2.808906 4.084523 1.086428 4.035446 2.880617 3.078922 4.068697 4.330753 5.088954 3.336896 5.177767 3.805617 3.320866 2.516192 4.849382 1.766342 0.000000 2.997034 5.654229 8.672032 2.091833 3.907912 5.227543 5.282848 2.770762 2.785606 2.175445 3.056084 1.096093 4.204118 5.341685 4.748789 6.615247 6.137838 3.979600 6.932264 5.847244 3.833556 2.882842 3.063281 2.414355 3.895902 0.000000 3.340246 6.298394 8.301924 2.048730 4.757106 5.973217 5.739072 3.259869 3.360238 2.203060 4.139770 1.088933 4.279606 5.569655 4.376060 6.645413 5.666948 4.601961 6.665838 6.411007 4.158930 3.940436 2.441431 3.854708 5.066983 1.787632 0.000000 6.011726 4.914067 4.863064 2.243667 3.504999 3.980868 3.926859 2.703604 3.917558 4.045644 3.687149 3.519365 2.139940 3.365667 1.080116 3.856432 2.132603 3.464293 3.364841 4.162406 4.217719 4.811345 3.923181 4.326570 4.462713 4.307539 3.696495 0.000000 8.029331 2.787175 2.863871 5.826634 5.367092 4.751114 6.495159 4.733475 5.233016 6.423987 5.223913 6.905636 3.424113 2.153014 3.857735 1.081381 3.401251 6.349802 2.154041 5.541324 4.642047 5.742191 6.343863 6.277950 4.870858 7.492982 7.619076 4.937794 0.000000 8.115005 5.622918 2.880367 4.646112 5.127302 4.954656 5.081978 4.683398 5.791430 6.149379 5.552739 5.909933 3.420987 3.856339 2.151784 3.401538 1.082102 5.184349 2.153473 4.907451 5.711579 6.709096 5.804401 6.419848 6.034956 6.734099 6.055510 2.459666 4.297938 0.000000 6.235023 6.010737 7.719000 2.786850 2.129548 3.236246 2.153290 3.384149 4.655008 4.813037 2.840616 3.553300 4.110027 5.243501 4.140252 6.186553 5.263740 1.077415 6.175323 3.156791 5.553608 4.858542 5.432901 2.719601 3.813824 3.336901 3.920132 3.618612 7.115203 5.644939 0.000000 9.265385 5.787205 5.921810 5.554762 3.136643 2.099435 2.154161 5.204268 6.670149 7.554007 4.480126 6.855092 4.747772 4.964839 4.636304 5.121348 4.789886 3.142130 5.026129 1.078876 7.068785 6.894997 7.976118 5.182879 4.658232 6.918808 7.424123 4.873528 5.674740 5.134480 4.170022 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:4.5889,-.8531,-.1773;-.7562,-1.3029,2.4425;-4.865,-2.2112,-.9172;1.0135,.8973,-1.2068;-.624,2.4438,.6475;-1.8812,2.344,1.1667;-1.8421,3.8376,-.5306;.5797,.3475,.0618;1.7324,-.6052,.5125;2.6893,-.5792,-.6795;.4422,1.5372,1.0453;2.4389,.7855,-1.2972;-.7646,-.3409,-.1638;-1.4343,-1.0766,.8239;-1.4239,-.1919,-1.3893;-2.6798,-1.6583,.6059;-2.6718,-.7529,-1.6379;-.6286,3.3248,-.3676;-3.2846,-1.4858,-.6316;-2.567,3.2003,.4315;1.3871,-1.6135,.7213;2.2123,-.2131,1.4103;2.4734,-1.3734,-1.3897;1.3817,2.0902,1.0529;.2329,1.1996,2.0565;2.9311,1.5823,-.7277;2.7145,.8591,-2.3481;-.9469,.3831,-2.1693;-3.166,-2.2248,1.3883;-3.1533,-.6162,-2.5973;.2553,3.5652,-.935;-3.6184,3.3763,.5974; 0.3291729 0.1338702 0.1141849 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= 2.55D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 9.47D-07 NBFU= 551 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 558 557 558 558 558 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.91553444593 -4236.91553444597 -0.000000000033 -4236.91553445 2 4.228529775056e+03 -1.457917353893e+04 3.857588266147e+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. PT1682.900S Sat Jul 3 06:49:35 2021 -482.82363 -101.56539 -101.56382 -62.47656 -56.29678 -56.29306 -56.29302 -19.14647 -14.40607 -14.34640 -14.31546 -10.26386 -10.25555 -10.25032 -10.24183 -10.23614 -10.22854 -10.22419 -10.22307 -10.21012 -10.20085 -10.19329 -10.19211 -10.18754 -9.48037 -9.47839 -8.68611 -7.24485 -7.24291 -7.23525 -7.23482 -7.23330 -7.23291 -6.51702 -6.50480 -6.50466 -2.62797 -2.62454 -2.62443 -2.61473 -2.61473 -1.08936 -1.06426 -0.91984 -0.91282 -0.88355 -0.85483 -0.83925 -0.83325 -0.80038 -0.76059 -0.74769 -0.73780 -0.70980 -0.63810 -0.63524 -0.62547 -0.61338 -0.59687 -0.58337 -0.54885 -0.53002 -0.50975 -0.50433 -0.49888 -0.47724 -0.47186 -0.46814 -0.45202 -0.44572 -0.43507 -0.43355 -0.42876 -0.41888 -0.41238 -0.38973 -0.38880 -0.38193 -0.37658 -0.36945 -0.35229 -0.34951 -0.34342 -0.33134 -0.32945 -0.32412 -0.30844 -0.29726 -0.28896 -0.28674 -0.28080 -0.27647 -0.26913 -0.25583 -0.03726 -0.03559 -0.02650 -0.01181 -0.01001 0.00089 0.00946 0.01513 0.01794 0.02459 0.02875 0.03313 0.03584 0.03775 0.04316 0.04965 0.05174 0.05682 0.06013 0.06304 0.06365 0.07038 0.07237 0.07621 0.07707 0.08151 0.08647 0.08962 0.09641 0.10065 0.10254 0.10456 0.10678 0.11226 0.11715 0.12046 0.12286 0.12448 0.12759 0.13105 0.13555 0.13937 0.14136 0.14575 0.15254 0.15357 0.15989 0.16523 0.16718 0.16958 0.17256 0.17496 0.17826 0.17943 0.18255 0.18821 0.19095 0.19660 0.19688 0.20297 0.20368 0.20761 0.20905 0.21304 0.21581 0.22130 0.22377 0.22855 0.23036 0.23214 0.23670 0.24006 0.24241 0.24600 0.24672 0.25015 0.25290 0.25832 0.26160 0.26906 0.27022 0.27124 0.27286 0.27771 0.27954 0.28167 0.28606 0.29287 0.29868 0.29962 0.30184 0.31344 0.31767 0.31863 0.32471 0.32741 0.33128 0.33299 0.33828 0.34519 0.35128 0.35958 0.36299 0.36757 0.37078 0.38175 0.39580 0.40254 0.41337 0.41649 0.42394 0.42792 0.43160 0.43695 0.44173 0.44853 0.45787 0.46386 0.46981 0.47180 0.47846 0.48177 0.49164 0.50169 0.51134 0.51951 0.52364 0.53069 0.54177 0.55035 0.55578 0.56700 0.57024 0.58672 0.59398 0.59596 0.59778 0.60042 0.60898 0.61314 0.62089 0.62248 0.62748 0.63959 0.64226 0.64797 0.66216 0.66900 0.67361 0.67489 0.68024 0.68086 0.68726 0.69466 0.69786 0.70754 0.70962 0.71858 0.72044 0.72396 0.73230 0.73570 0.74930 0.75140 0.75572 0.76650 0.77635 0.78349 0.78715 0.79563 0.80102 0.81835 0.82541 0.83471 0.84564 0.85389 0.86095 0.86227 0.87361 0.88084 0.88282 0.88560 0.89410 0.89790 0.90534 0.90758 0.91568 0.92107 0.92929 0.93420 0.93970 0.94830 0.95285 0.96225 0.97170 0.97677 0.98337 0.99835 1.00248 1.00927 1.01959 1.02178 1.02804 1.03528 1.06063 1.08054 1.08984 1.10854 1.11402 1.12668 1.13316 1.13958 1.14790 1.16780 1.18791 1.19070 1.19524 1.21751 1.22447 1.24625 1.24918 1.26369 1.26835 1.29196 1.30877 1.31902 1.32394 1.33207 1.33730 1.35356 1.36683 1.38072 1.41614 1.42329 1.44586 1.45372 1.46725 1.49021 1.49206 1.51654 1.52756 1.54020 1.54793 1.56581 1.57539 1.57890 1.58223 1.58889 1.60401 1.61808 1.61891 1.62825 1.64357 1.66181 1.66808 1.67123 1.68537 1.68882 1.69652 1.71097 1.71726 1.72741 1.74624 1.75768 1.76198 1.76735 1.77446 1.78554 1.79375 1.80429 1.81716 1.82675 1.83118 1.86746 1.87329 1.87855 1.88236 1.89507 1.90993 1.92529 1.93144 1.94452 1.95613 1.96807 1.97974 1.98596 1.99826 2.01658 2.03006 2.03957 2.04762 2.05978 2.07123 2.08966 2.10191 2.11047 2.12692 2.13106 2.18390 2.18812 2.20861 2.22432 2.23807 2.24520 2.26205 2.27371 2.28299 2.28499 2.30184 2.31044 2.31937 2.32290 2.34312 2.34989 2.35329 2.39309 2.40847 2.42131 2.43417 2.43534 2.46530 2.47540 2.48572 2.52404 2.53118 2.53545 2.55120 2.55881 2.56702 2.58969 2.59602 2.60203 2.61876 2.63540 2.64801 2.66124 2.68182 2.69608 2.70618 2.71960 2.73155 2.74505 2.75771 2.77168 2.77586 2.79194 2.80006 2.80415 2.81235 2.83102 2.83762 2.84551 2.85400 2.85634 2.86454 2.87778 2.89096 2.90418 2.91700 2.94645 2.94898 2.96333 2.98278 2.99945 3.03193 3.05417 3.09573 3.09893 3.11048 3.12801 3.13347 3.14257 3.15879 3.18792 3.20498 3.23026 3.23849 3.27047 3.32389 3.36672 3.40219 3.44926 3.51020 3.54666 3.56326 3.57937 3.65778 3.67619 3.71000 3.77257 3.78843 3.80510 3.82612 3.84368 3.88066 3.90614 3.95465 4.00723 4.06274 4.06517 4.10510 4.11582 4.15243 4.17057 4.18042 4.19906 4.21953 4.30295 4.33730 4.37743 4.39830 4.46746 4.57517 4.64618 4.80796 4.82832 5.09686 5.19593 5.43569 5.48156 5.65495 6.75663 7.59555 7.60119 7.73434 9.77811 9.84387 23.53158 23.76118 23.80566 23.87899 23.88636 23.90658 23.93245 23.94643 23.95444 23.96620 24.04040 24.07107 24.15666 25.84306 25.95592 26.11168 26.34302 26.61414 26.80012 35.48516 35.53924 35.67868 48.01973 49.99092 215.77115 215.85060 289.79292 289.79888 289.952911020 .82971 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 -0.107035 0.141644 0.409417 -0.101229 0.144947 -0.127653 -0.277323 0.412360 -0.555165 0.029316 -0.851366 -0.307699 0.664526 -0.616517 -0.595173 -0.350524 -0.883428 0.041806 0.529195 -0.104005 0.214295 0.211627 0.246110 0.241669 0.228442 0.199002 0.208230 0.186569 0.201766 0.186700 0.199320 0.180176 -0.00000 4.3933 -1.0144 -0.6897 4.5614 -159.6666 -157.6397 -142.2232 12.6860 -1.1009 2.3534 -6.4901 -4.4632 10.9533 12.6860 -1.1009 2.3534 109.4771 -90.3422 -20.9110 97.9065 17.2619 6.0747 56.8389 -17.7276 22.2436 -2.3216 -7005.8435 -3248.7244 -1196.1660 -118.9688 -56.2032 108.9440 72.4508 5.9653 -11.6282 -1650.3715 -1299.2248 -722.5208 -12.0398 -94.2094 11.4254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-03T00:00:00.000 0 Wavefunction bromuconazole_cis CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9155344 RMSD=6.457e-09 Dipole=-1.610852,0.6740216,-0.4139584 Quadrupole=-1.4227848,-6.875313,8.2980979,9.1256597,-0.7932362,-0.1022746 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -4.2563252281 1.5858918821 -0.5643903421 0 0.9398911428 1.3055961994 2.3607449275 0 5.312145998 1.179889408 -0.7796316811 0 -1.010840801 -0.8517641918 -1.221228726 0 0.2208679597 -2.4986142269 0.8481113526 0 1.4469654909 -2.5787583763 1.4401112165 0 1.2240171418 -4.1820859878 -0.138857407 0 -0.5498883237 -0.2805369161 0.0281804852 0 -1.5317831743 0.8963281876 0.3288524696 0 -2.4149984658 0.9378177913 -0.918200117 0 -0.6817126497 -1.3868178316 1.1053394437 0 -2.3855678434 -0.4975735047 -1.4135432112 0 0.9069214782 0.1369712286 -0.1595475324 0 1.6476817994 0.824532034 0.8120108457 0 1.5900688291 -0.2311115929 -1.3241539117 0 2.9876841034 1.1556045299 0.6333795342 0 2.9302346529 0.0765314211 -1.5315218374 0 0.1172053418 -3.4504993312 -0.0952679169 0 3.6136565742 0.773081676 -0.5450238013 0 2.0023577311 -3.6029870265 0.8181986471 0 -1.0200040837 1.8416679017 0.4835077781 0 -2.1203223267 0.6739980567 1.2200642834 0 -2.0221566203 1.6172631384 -1.6704499009 0 -1.7051939073 -1.7620030728 1.0926779839 0 -0.4666234458 -1.0060237357 2.0998531075 0 -3.0429899833 -1.142666232 -0.8193452634 0 -2.6156799008 -0.6112239211 -2.471799443 0 1.0571221764 -0.7774552347 -2.0884354223 0 3.5279731405 1.6921874073 1.4012021869 0 3.4274453145 -0.2251364612 -2.4440586146 0 -0.7652993874 -3.578395765 -0.6999584976 0 2.9943128134 -3.9474438754 1.0658857456 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=Water) 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:-4.2563,1.5859,-.5644;.9399,1.3056,2.3607;5.3121,1.1799,-.7796;-1.0108,-.8518,-1.2212;.2209,-2.4986,.8481;1.447,-2.5788,1.4401;1.224,-4.1821,-.1389;-.5499,-.2805,.0282;-1.5318,.8963,.3289;-2.415,.9378,-.9182;-.6817,-1.3868,1.1053;-2.3856,-.4976,-1.4135;.9069,.137,-.1595;1.6477,.8245,.812;1.5901,-.2311,-1.3242;2.9877,1.1556,.6334;2.9302,.0765,-1.5315;.1172,-3.4505,-.0953;3.6137,.7731,-.545;2.0024,-3.603,.8182;-1.02,1.8417,.4835;-2.1203,.674,1.2201;-2.0222,1.6173,-1.6704;-1.7052,-1.762,1.0927;-.4666,-1.006,2.0999;-3.043,-1.1427,-.8193;-2.6157,-.6112,-2.4718;1.0571,-.7775,-2.0884;3.528,1.6922,1.4012;3.4274,-.2251,-2.4441;-.7653,-3.5784,-.7;2.9943,-3.9474,1.0659; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF2 water 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 2256.1800893080 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 -0.0441485452 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.969560 0.000000 9.579499 5.384643 0.000000 4.111785 4.614119 6.656034 0.000000 6.222830 4.156570 6.488609 2.917429 0.000000 7.340972 4.024040 5.830464 4.013234 1.363892 0.000000 7.967735 6.036837 6.773047 4.154174 2.194195 2.261307 0.000000 4.191941 3.190003 6.094986 1.449069 2.487211 3.356009 4.289141 0.000000 2.948985 3.225719 6.938913 2.393733 3.855781 4.709996 5.796851 1.561900 0.000000 1.983851 4.705531 7.732177 2.294796 4.677255 5.730856 6.329552 2.420467 1.528702 0.000000 4.939925 3.384484 6.787300 2.409881 1.454960 2.462532 3.604630 1.549679 2.557011 3.535947 0.000000 2.926025 5.343721 7.903830 1.432589 3.989079 5.211812 5.313150 2.344225 2.389111 1.518743 3.168383 0.000000 5.377954 2.778245 4.569265 2.404699 2.903852 3.197772 4.330731 1.527040 2.600469 3.500294 2.538825 3.579894 0.000000 6.109947 1.769454 4.010973 3.743231 3.616684 3.466581 5.113694 2.581643 3.216768 4.417220 3.225242 4.792510 1.401924 0.000000 6.169203 4.045081 4.017622 2.675917 3.425641 3.629475 4.141150 2.531930 3.708033 4.191868 3.521234 3.985559 1.399458 2.383464 0.000000 7.354962 2.683234 2.720352 4.843274 4.588540 4.119478 5.674312 3.865642 4.537130 5.625283 4.489001 5.982869 2.448657 1.391806 2.776373 0.000000 7.406764 4.541124 2.730612 4.060799 4.431106 4.252206 4.794425 3.830330 4.903332 5.448807 4.705379 5.348016 2.445355 2.774273 1.390572 2.419607 0.000000 6.686784 5.415649 6.992586 3.048557 1.344171 2.210336 1.327461 3.241746 4.668399 5.132894 2.517640 4.089192 3.673925 4.630487 3.747525 5.476018 4.734544 0.000000 7.911868 3.984481 1.762214 4.948066 4.914859 4.457594 5.516252 4.332872 5.220575 6.042440 5.083214 6.193511 2.807070 2.389403 2.389635 1.388092 1.387597 5.501462 0.000000 8.246644 5.253806 6.031888 4.561563 2.096244 1.320712 1.362764 4.263422 5.742251 6.568639 3.492576 5.820494 4.017867 4.441707 4.016118 4.863046 4.463295 2.100351 4.858460 0.000000 3.411347 2.766330 6.490732 3.187599 4.528879 5.151815 6.458218 2.220830 1.086049 2.174337 3.305183 3.306904 2.651896 2.873852 3.791640 4.068748 4.772886 5.443828 4.865240 6.236261 0.000000 2.928880 3.326406 7.713384 3.085257 3.960428 4.832638 6.050853 2.190431 1.090902 2.174537 2.515894 2.894620 3.369856 3.793023 4.589038 5.164095 5.782415 4.873203 6.000322 5.954040 1.765409 0.000000 2.493163 5.012125 7.401138 2.705671 5.321161 6.270327 6.820254 2.941864 2.181152 1.087129 4.304219 2.161158 3.612975 4.500972 4.072417 5.533468 5.188385 5.721913 5.808753 7.045644 2.386252 3.042114 0.000000 4.523555 4.244365 7.836028 2.581632 2.076565 3.274738 3.994216 2.159312 2.771322 3.440419 1.090155 2.888397 3.463715 4.243903 4.363881 5.544952 5.635054 2.753793 6.115463 4.148554 3.718470 2.474401 4.376618 0.000000 5.308301 2.718443 6.816438 3.368910 2.065751 2.563314 4.237625 2.196609 2.808906 4.084523 1.086428 4.035446 2.880617 3.078922 4.068697 4.330753 5.088954 3.336896 5.177767 3.805617 3.320866 2.516192 4.849382 1.766342 0.000000 2.997034 5.654229 8.672032 2.091833 3.907912 5.227543 5.282848 2.770762 2.785606 2.175445 3.056084 1.096093 4.204118 5.341685 4.748789 6.615247 6.137838 3.979600 6.932264 5.847244 3.833556 2.882842 3.063281 2.414355 3.895902 0.000000 3.340246 6.298394 8.301924 2.048730 4.757106 5.973217 5.739072 3.259869 3.360238 2.203060 4.139770 1.088933 4.279606 5.569655 4.376060 6.645413 5.666948 4.601961 6.665838 6.411007 4.158930 3.940436 2.441431 3.854708 5.066983 1.787632 0.000000 6.011726 4.914067 4.863064 2.243667 3.504999 3.980868 3.926859 2.703604 3.917558 4.045644 3.687149 3.519365 2.139940 3.365667 1.080116 3.856432 2.132603 3.464293 3.364841 4.162406 4.217719 4.811345 3.923181 4.326570 4.462713 4.307539 3.696495 0.000000 8.029331 2.787175 2.863871 5.826634 5.367092 4.751114 6.495159 4.733475 5.233016 6.423987 5.223913 6.905636 3.424113 2.153014 3.857735 1.081381 3.401251 6.349802 2.154041 5.541324 4.642047 5.742191 6.343863 6.277950 4.870858 7.492982 7.619076 4.937794 0.000000 8.115005 5.622918 2.880367 4.646112 5.127302 4.954656 5.081978 4.683398 5.791430 6.149379 5.552739 5.909933 3.420987 3.856339 2.151784 3.401538 1.082102 5.184349 2.153473 4.907451 5.711579 6.709096 5.804401 6.419848 6.034956 6.734099 6.055510 2.459666 4.297938 0.000000 6.235023 6.010737 7.719000 2.786850 2.129548 3.236246 2.153290 3.384149 4.655008 4.813037 2.840616 3.553300 4.110027 5.243501 4.140252 6.186553 5.263740 1.077415 6.175323 3.156791 5.553608 4.858542 5.432901 2.719601 3.813824 3.336901 3.920132 3.618612 7.115203 5.644939 0.000000 9.265385 5.787205 5.921810 5.554762 3.136643 2.099435 2.154161 5.204268 6.670149 7.554007 4.480126 6.855092 4.747772 4.964839 4.636304 5.121348 4.789886 3.142130 5.026129 1.078876 7.068785 6.894997 7.976118 5.182879 4.658232 6.918808 7.424123 4.873528 5.674740 5.134480 4.170022 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:4.5889,-.8531,-.1773;-.7562,-1.3029,2.4425;-4.865,-2.2112,-.9172;1.0135,.8973,-1.2068;-.624,2.4438,.6475;-1.8812,2.344,1.1667;-1.8421,3.8376,-.5306;.5797,.3475,.0618;1.7324,-.6052,.5125;2.6893,-.5792,-.6795;.4422,1.5372,1.0453;2.4389,.7855,-1.2972;-.7646,-.3409,-.1638;-1.4343,-1.0766,.8239;-1.4239,-.1919,-1.3893;-2.6798,-1.6583,.6059;-2.6718,-.7529,-1.6379;-.6286,3.3248,-.3676;-3.2846,-1.4858,-.6316;-2.567,3.2003,.4315;1.3871,-1.6135,.7213;2.2123,-.2131,1.4103;2.4734,-1.3734,-1.3897;1.3817,2.0902,1.0529;.2329,1.1996,2.0565;2.9311,1.5823,-.7277;2.7145,.8591,-2.3481;-.9469,.3831,-2.1693;-3.166,-2.2248,1.3883;-3.1533,-.6162,-2.5973;.2553,3.5652,-.935;-3.6184,3.3763,.5974; 0.3291729 0.1338702 0.1141849 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= 2.55D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 9.47D-07 NBFU= 551 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 558 557 558 558 558 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.91553444594 -4236.91553444580 0.000000000135 -4236.91553445 2 4.228529775056e+03 -1.457917353893e+04 3.857588266147e+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 5.0126 247.35 0.0037 0.000 93 95 -0.38674 93 96 0.14009 94 95 0.21112 94 96 0.52035 -4236.73132605 2 Singlet-A 5.4543 227.31 0.1161 0.000 92 95 0.14192 93 95 0.10322 93 96 0.22227 94 95 0.59152 94 96 -0.23560 3 Singlet-A 5.6187 220.66 0.0119 0.000 91 97 -0.18232 92 97 0.10084 94 97 0.58938 94 98 0.21294 94 99 -0.11111 4 Singlet-A 5.6810 218.24 0.0040 0.000 91 97 0.12247 94 97 -0.16909 94 98 0.52464 94 99 -0.35829 5 Singlet-A 5.7899 214.14 0.0493 0.000 90 97 0.10709 91 97 0.14479 92 95 0.53402 92 96 0.27205 93 95 0.13127 93 96 -0.16322 94 96 0.18145 6 Singlet-A 5.7966 213.89 0.0361 0.000 90 97 -0.10867 91 97 -0.15849 92 95 -0.19126 92 96 0.53442 93 95 0.17243 93 96 0.17360 94 96 0.10982 94 97 -0.16616 7 Singlet-A 5.8200 213.03 0.0038 0.000 89 97 0.20602 90 97 0.27671 91 95 -0.16574 91 96 0.13895 91 97 0.35375 92 95 -0.29032 92 96 0.11742 92 97 -0.14695 93 96 0.15586 94 97 0.14470 8 Singlet-A 5.8945 210.34 0.0011 0.000 89 97 -0.17720 90 95 -0.13340 90 96 0.17322 90 97 0.48403 91 97 -0.11149 92 97 0.11960 93 97 -0.20048 94 97 -0.21681 94 99 -0.15808 9 Singlet-A 5.9563 208.16 0.0229 0.000 89 95 -0.25458 89 96 0.10740 90 97 0.10425 91 95 0.52060 91 97 0.12241 93 95 -0.14153 93 97 0.13845 93 98 0.15549 10 Singlet-A 5.9716 207.62 0.0010 0.000 89 95 0.10618 91 95 -0.21751 93 97 0.19279 93 98 0.49733 93 99 -0.32693 PT50676.500S Sat Jul 3 07:42:38 2021 -482.82363 -101.56539 -101.56382 -62.47656 -56.29678 -56.29306 -56.29302 -19.14647 -14.40607 -14.34640 -14.31546 -10.26386 -10.25555 -10.25032 -10.24183 -10.23614 -10.22854 -10.22419 -10.22307 -10.21012 -10.20085 -10.19329 -10.19211 -10.18754 -9.48037 -9.47839 -8.68611 -7.24485 -7.24291 -7.23525 -7.23482 -7.23330 -7.23291 -6.51702 -6.50480 -6.50466 -2.62797 -2.62454 -2.62443 -2.61473 -2.61473 -1.08936 -1.06426 -0.91984 -0.91282 -0.88355 -0.85483 -0.83925 -0.83325 -0.80038 -0.76059 -0.74769 -0.73780 -0.70980 -0.63810 -0.63524 -0.62547 -0.61338 -0.59687 -0.58337 -0.54885 -0.53002 -0.50975 -0.50433 -0.49888 -0.47724 -0.47186 -0.46814 -0.45202 -0.44572 -0.43507 -0.43355 -0.42876 -0.41888 -0.41238 -0.38973 -0.38880 -0.38193 -0.37658 -0.36945 -0.35229 -0.34951 -0.34342 -0.33134 -0.32945 -0.32412 -0.30844 -0.29726 -0.28896 -0.28674 -0.28080 -0.27647 -0.26913 -0.25583 -0.03726 -0.03559 -0.02650 -0.01181 -0.01001 0.00089 0.00946 0.01513 0.01794 0.02459 0.02875 0.03313 0.03584 0.03775 0.04316 0.04965 0.05174 0.05682 0.06013 0.06304 0.06365 0.07038 0.07237 0.07621 0.07707 0.08151 0.08647 0.08962 0.09641 0.10065 0.10254 0.10456 0.10678 0.11226 0.11715 0.12046 0.12286 0.12448 0.12759 0.13105 0.13555 0.13937 0.14136 0.14575 0.15254 0.15357 0.15989 0.16523 0.16718 0.16958 0.17256 0.17496 0.17826 0.17943 0.18255 0.18821 0.19095 0.19660 0.19688 0.20297 0.20368 0.20761 0.20905 0.21304 0.21581 0.22130 0.22377 0.22855 0.23036 0.23214 0.23670 0.24006 0.24241 0.24600 0.24672 0.25015 0.25290 0.25832 0.26160 0.26906 0.27022 0.27124 0.27286 0.27771 0.27954 0.28167 0.28606 0.29287 0.29868 0.29962 0.30184 0.31344 0.31767 0.31863 0.32471 0.32741 0.33128 0.33299 0.33828 0.34519 0.35128 0.35958 0.36299 0.36757 0.37078 0.38175 0.39580 0.40254 0.41337 0.41649 0.42394 0.42792 0.43160 0.43695 0.44173 0.44853 0.45787 0.46386 0.46981 0.47180 0.47846 0.48177 0.49164 0.50169 0.51134 0.51951 0.52364 0.53069 0.54177 0.55035 0.55578 0.56700 0.57024 0.58672 0.59398 0.59596 0.59778 0.60042 0.60898 0.61314 0.62089 0.62248 0.62748 0.63959 0.64226 0.64797 0.66216 0.66900 0.67361 0.67489 0.68024 0.68086 0.68726 0.69466 0.69786 0.70754 0.70962 0.71858 0.72044 0.72396 0.73230 0.73570 0.74930 0.75140 0.75572 0.76650 0.77635 0.78349 0.78715 0.79563 0.80102 0.81835 0.82541 0.83471 0.84564 0.85389 0.86095 0.86227 0.87361 0.88084 0.88282 0.88560 0.89410 0.89790 0.90534 0.90758 0.91568 0.92107 0.92929 0.93420 0.93970 0.94830 0.95285 0.96225 0.97170 0.97677 0.98337 0.99835 1.00248 1.00927 1.01959 1.02178 1.02804 1.03528 1.06063 1.08054 1.08984 1.10854 1.11402 1.12668 1.13316 1.13958 1.14790 1.16780 1.18791 1.19070 1.19524 1.21751 1.22447 1.24625 1.24918 1.26369 1.26835 1.29196 1.30877 1.31902 1.32394 1.33207 1.33730 1.35356 1.36683 1.38072 1.41614 1.42329 1.44586 1.45372 1.46725 1.49021 1.49206 1.51654 1.52756 1.54020 1.54793 1.56581 1.57539 1.57890 1.58223 1.58889 1.60401 1.61808 1.61891 1.62825 1.64357 1.66181 1.66808 1.67123 1.68537 1.68882 1.69652 1.71097 1.71726 1.72741 1.74624 1.75768 1.76198 1.76735 1.77446 1.78554 1.79375 1.80429 1.81716 1.82675 1.83118 1.86746 1.87329 1.87855 1.88236 1.89507 1.90993 1.92529 1.93144 1.94452 1.95613 1.96807 1.97974 1.98596 1.99826 2.01658 2.03006 2.03957 2.04762 2.05978 2.07123 2.08966 2.10191 2.11047 2.12692 2.13106 2.18390 2.18812 2.20861 2.22432 2.23807 2.24520 2.26205 2.27371 2.28299 2.28499 2.30184 2.31044 2.31937 2.32290 2.34312 2.34989 2.35329 2.39309 2.40847 2.42131 2.43417 2.43534 2.46530 2.47540 2.48572 2.52404 2.53118 2.53545 2.55120 2.55881 2.56702 2.58969 2.59602 2.60203 2.61876 2.63540 2.64801 2.66124 2.68182 2.69608 2.70618 2.71960 2.73155 2.74505 2.75771 2.77168 2.77586 2.79194 2.80006 2.80415 2.81235 2.83102 2.83762 2.84551 2.85400 2.85634 2.86454 2.87778 2.89096 2.90418 2.91700 2.94645 2.94898 2.96333 2.98278 2.99945 3.03193 3.05417 3.09573 3.09893 3.11048 3.12801 3.13347 3.14257 3.15879 3.18792 3.20498 3.23026 3.23849 3.27047 3.32389 3.36672 3.40219 3.44926 3.51020 3.54666 3.56326 3.57937 3.65778 3.67619 3.71000 3.77257 3.78843 3.80510 3.82612 3.84368 3.88066 3.90614 3.95465 4.00723 4.06274 4.06517 4.10510 4.11582 4.15243 4.17057 4.18042 4.19906 4.21953 4.30295 4.33730 4.37743 4.39830 4.46746 4.57517 4.64618 4.80796 4.82832 5.09686 5.19593 5.43569 5.48156 5.65495 6.75663 7.59555 7.60119 7.73434 9.77811 9.84387 23.53158 23.76118 23.80566 23.87899 23.88636 23.90658 23.93245 23.94643 23.95444 23.96620 24.04040 24.07107 24.15666 25.84306 25.95592 26.11168 26.34302 26.61414 26.80012 35.48516 35.53924 35.67868 48.01973 49.99092 215.77115 215.85060 289.79292 289.79888 289.952911020 .82971 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 -0.107035 0.141644 0.409417 -0.101229 0.144947 -0.127653 -0.277323 0.412360 -0.555165 0.029316 -0.851366 -0.307699 0.664526 -0.616517 -0.595173 -0.350524 -0.883428 0.041806 0.529195 -0.104005 0.214295 0.211627 0.246110 0.241669 0.228442 0.199002 0.208230 0.186569 0.201766 0.186700 0.199320 0.180176 -0.00000 4.3933 -1.0144 -0.6897 4.5614 -159.6666 -157.6397 -142.2232 12.6860 -1.1009 2.3534 -6.4901 -4.4632 10.9533 12.6860 -1.1009 2.3534 109.4771 -90.3422 -20.9110 97.9065 17.2619 6.0747 56.8389 -17.7276 22.2436 -2.3216 -7005.8435 -3248.7244 -1196.1660 -118.9688 -56.2032 108.9440 72.4508 5.9653 -11.6282 -1650.3715 -1299.2248 -722.5208 -12.0398 -94.2094 11.4254 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-03T00:00:00.000 0 Electronic spectrum bromuconazole_cis CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9155344 RMSD=6.453e-09 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -4.2563252281 1.5858918821 -0.5643903421 0 0.9398911428 1.3055961994 2.3607449275 0 5.312145998 1.179889408 -0.7796316811 0 -1.010840801 -0.8517641918 -1.221228726 0 0.2208679597 -2.4986142269 0.8481113526 0 1.4469654909 -2.5787583763 1.4401112165 0 1.2240171418 -4.1820859878 -0.138857407 0 -0.5498883237 -0.2805369161 0.0281804852 0 -1.5317831743 0.8963281876 0.3288524696 0 -2.4149984658 0.9378177913 -0.918200117 0 -0.6817126497 -1.3868178316 1.1053394437 0 -2.3855678434 -0.4975735047 -1.4135432112 0 0.9069214782 0.1369712286 -0.1595475324 0 1.6476817994 0.824532034 0.8120108457 0 1.5900688291 -0.2311115929 -1.3241539117 0 2.9876841034 1.1556045299 0.6333795342 0 2.9302346529 0.0765314211 -1.5315218374 0 0.1172053418 -3.4504993312 -0.0952679169 0 3.6136565742 0.773081676 -0.5450238013 0 2.0023577311 -3.6029870265 0.8181986471 0 -1.0200040837 1.8416679017 0.4835077781 0 -2.1203223267 0.6739980567 1.2200642834 0 -2.0221566203 1.6172631384 -1.6704499009 0 -1.7051939073 -1.7620030728 1.0926779839 0 -0.4666234458 -1.0060237357 2.0998531075 0 -3.0429899833 -1.142666232 -0.8193452634 0 -2.6156799008 -0.6112239211 -2.471799443 0 1.0571221764 -0.7774552347 -2.0884354223 0 3.5279731405 1.6921874073 1.4012021869 0 3.4274453145 -0.2251364612 -2.4440586146 0 -0.7652993874 -3.578395765 -0.6999584976 0 2.9943128134 -3.9474438754 1.0658857456 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=Water) 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:-4.2563,1.5859,-.5644;.9399,1.3056,2.3607;5.3121,1.1799,-.7796;-1.0108,-.8518,-1.2212;.2209,-2.4986,.8481;1.447,-2.5788,1.4401;1.224,-4.1821,-.1389;-.5499,-.2805,.0282;-1.5318,.8963,.3289;-2.415,.9378,-.9182;-.6817,-1.3868,1.1053;-2.3856,-.4976,-1.4135;.9069,.137,-.1595;1.6477,.8245,.812;1.5901,-.2311,-1.3242;2.9877,1.1556,.6334;2.9302,.0765,-1.5315;.1172,-3.4505,-.0953;3.6137,.7731,-.545;2.0024,-3.603,.8182;-1.02,1.8417,.4835;-2.1203,.674,1.2201;-2.0222,1.6173,-1.6704;-1.7052,-1.762,1.0927;-.4666,-1.006,2.0999;-3.043,-1.1427,-.8193;-2.6157,-.6112,-2.4718;1.0571,-.7775,-2.0884;3.528,1.6922,1.4012;3.4274,-.2251,-2.4441;-.7653,-3.5784,-.7;2.9943,-3.9474,1.0659; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/water/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bromuconazole_cis CONF2 water 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 2256.1800893080 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 -0.0441485452 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.969560 0.000000 9.579499 5.384643 0.000000 4.111785 4.614119 6.656034 0.000000 6.222830 4.156570 6.488609 2.917429 0.000000 7.340972 4.024040 5.830464 4.013234 1.363892 0.000000 7.967735 6.036837 6.773047 4.154174 2.194195 2.261307 0.000000 4.191941 3.190003 6.094986 1.449069 2.487211 3.356009 4.289141 0.000000 2.948985 3.225719 6.938913 2.393733 3.855781 4.709996 5.796851 1.561900 0.000000 1.983851 4.705531 7.732177 2.294796 4.677255 5.730856 6.329552 2.420467 1.528702 0.000000 4.939925 3.384484 6.787300 2.409881 1.454960 2.462532 3.604630 1.549679 2.557011 3.535947 0.000000 2.926025 5.343721 7.903830 1.432589 3.989079 5.211812 5.313150 2.344225 2.389111 1.518743 3.168383 0.000000 5.377954 2.778245 4.569265 2.404699 2.903852 3.197772 4.330731 1.527040 2.600469 3.500294 2.538825 3.579894 0.000000 6.109947 1.769454 4.010973 3.743231 3.616684 3.466581 5.113694 2.581643 3.216768 4.417220 3.225242 4.792510 1.401924 0.000000 6.169203 4.045081 4.017622 2.675917 3.425641 3.629475 4.141150 2.531930 3.708033 4.191868 3.521234 3.985559 1.399458 2.383464 0.000000 7.354962 2.683234 2.720352 4.843274 4.588540 4.119478 5.674312 3.865642 4.537130 5.625283 4.489001 5.982869 2.448657 1.391806 2.776373 0.000000 7.406764 4.541124 2.730612 4.060799 4.431106 4.252206 4.794425 3.830330 4.903332 5.448807 4.705379 5.348016 2.445355 2.774273 1.390572 2.419607 0.000000 6.686784 5.415649 6.992586 3.048557 1.344171 2.210336 1.327461 3.241746 4.668399 5.132894 2.517640 4.089192 3.673925 4.630487 3.747525 5.476018 4.734544 0.000000 7.911868 3.984481 1.762214 4.948066 4.914859 4.457594 5.516252 4.332872 5.220575 6.042440 5.083214 6.193511 2.807070 2.389403 2.389635 1.388092 1.387597 5.501462 0.000000 8.246644 5.253806 6.031888 4.561563 2.096244 1.320712 1.362764 4.263422 5.742251 6.568639 3.492576 5.820494 4.017867 4.441707 4.016118 4.863046 4.463295 2.100351 4.858460 0.000000 3.411347 2.766330 6.490732 3.187599 4.528879 5.151815 6.458218 2.220830 1.086049 2.174337 3.305183 3.306904 2.651896 2.873852 3.791640 4.068748 4.772886 5.443828 4.865240 6.236261 0.000000 2.928880 3.326406 7.713384 3.085257 3.960428 4.832638 6.050853 2.190431 1.090902 2.174537 2.515894 2.894620 3.369856 3.793023 4.589038 5.164095 5.782415 4.873203 6.000322 5.954040 1.765409 0.000000 2.493163 5.012125 7.401138 2.705671 5.321161 6.270327 6.820254 2.941864 2.181152 1.087129 4.304219 2.161158 3.612975 4.500972 4.072417 5.533468 5.188385 5.721913 5.808753 7.045644 2.386252 3.042114 0.000000 4.523555 4.244365 7.836028 2.581632 2.076565 3.274738 3.994216 2.159312 2.771322 3.440419 1.090155 2.888397 3.463715 4.243903 4.363881 5.544952 5.635054 2.753793 6.115463 4.148554 3.718470 2.474401 4.376618 0.000000 5.308301 2.718443 6.816438 3.368910 2.065751 2.563314 4.237625 2.196609 2.808906 4.084523 1.086428 4.035446 2.880617 3.078922 4.068697 4.330753 5.088954 3.336896 5.177767 3.805617 3.320866 2.516192 4.849382 1.766342 0.000000 2.997034 5.654229 8.672032 2.091833 3.907912 5.227543 5.282848 2.770762 2.785606 2.175445 3.056084 1.096093 4.204118 5.341685 4.748789 6.615247 6.137838 3.979600 6.932264 5.847244 3.833556 2.882842 3.063281 2.414355 3.895902 0.000000 3.340246 6.298394 8.301924 2.048730 4.757106 5.973217 5.739072 3.259869 3.360238 2.203060 4.139770 1.088933 4.279606 5.569655 4.376060 6.645413 5.666948 4.601961 6.665838 6.411007 4.158930 3.940436 2.441431 3.854708 5.066983 1.787632 0.000000 6.011726 4.914067 4.863064 2.243667 3.504999 3.980868 3.926859 2.703604 3.917558 4.045644 3.687149 3.519365 2.139940 3.365667 1.080116 3.856432 2.132603 3.464293 3.364841 4.162406 4.217719 4.811345 3.923181 4.326570 4.462713 4.307539 3.696495 0.000000 8.029331 2.787175 2.863871 5.826634 5.367092 4.751114 6.495159 4.733475 5.233016 6.423987 5.223913 6.905636 3.424113 2.153014 3.857735 1.081381 3.401251 6.349802 2.154041 5.541324 4.642047 5.742191 6.343863 6.277950 4.870858 7.492982 7.619076 4.937794 0.000000 8.115005 5.622918 2.880367 4.646112 5.127302 4.954656 5.081978 4.683398 5.791430 6.149379 5.552739 5.909933 3.420987 3.856339 2.151784 3.401538 1.082102 5.184349 2.153473 4.907451 5.711579 6.709096 5.804401 6.419848 6.034956 6.734099 6.055510 2.459666 4.297938 0.000000 6.235023 6.010737 7.719000 2.786850 2.129548 3.236246 2.153290 3.384149 4.655008 4.813037 2.840616 3.553300 4.110027 5.243501 4.140252 6.186553 5.263740 1.077415 6.175323 3.156791 5.553608 4.858542 5.432901 2.719601 3.813824 3.336901 3.920132 3.618612 7.115203 5.644939 0.000000 9.265385 5.787205 5.921810 5.554762 3.136643 2.099435 2.154161 5.204268 6.670149 7.554007 4.480126 6.855092 4.747772 4.964839 4.636304 5.121348 4.789886 3.142130 5.026129 1.078876 7.068785 6.894997 7.976118 5.182879 4.658232 6.918808 7.424123 4.873528 5.674740 5.134480 4.170022 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:4.5889,-.8531,-.1773;-.7562,-1.3029,2.4425;-4.865,-2.2112,-.9172;1.0135,.8973,-1.2068;-.624,2.4438,.6475;-1.8812,2.344,1.1667;-1.8421,3.8376,-.5306;.5797,.3475,.0618;1.7324,-.6052,.5125;2.6893,-.5792,-.6795;.4422,1.5372,1.0453;2.4389,.7855,-1.2972;-.7646,-.3409,-.1638;-1.4343,-1.0766,.8239;-1.4239,-.1919,-1.3893;-2.6798,-1.6583,.6059;-2.6718,-.7529,-1.6379;-.6286,3.3248,-.3676;-3.2846,-1.4858,-.6316;-2.567,3.2003,.4315;1.3871,-1.6135,.7213;2.2123,-.2131,1.4103;2.4734,-1.3734,-1.3897;1.3817,2.0902,1.0529;.2329,1.1996,2.0565;2.9311,1.5823,-.7277;2.7145,.8591,-2.3481;-.9469,.3831,-2.1693;-3.166,-2.2248,1.3883;-3.1533,-.6162,-2.5973;.2553,3.5652,-.935;-3.6184,3.3763,.5974; 0.3291729 0.1338702 0.1141849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 930 RedAO= T EigKep= 1.37D-06 NBF= 930 NBsUse= 926 1.00D-06 EigRej= 9.97D-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= 1022 1022 1022 1022 1022 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.91886646701 -4236.97791748704 -0.059051020025 -4236.97781095611 0.000106530922 -4236.97832684962 -0.000515893507 -4236.97836606826 -0.000039218639 -4236.97836950134 -0.000003433077 -4236.97837008290 -0.000000581564 -4236.97837011398 -0.000000031081 -4236.97837011916 -0.000000005177 -4236.97837011964 -0.000000000478 -4236.97837011927 0.000000000364 -4236.97837011926 0.000000000009 -4236.97837011960 -0.000000000335 -4236.97837012 13 4.228283364708e+03 -1.457936688086e+04 3.857965182751e+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. PT52868.900S Sat Jul 3 08:37:55 2021 -482.82132 -101.56312 -101.56175 -62.47443 -56.29447 -56.29090 -56.29085 -19.14547 -14.40445 -14.34488 -14.31408 -10.26148 -10.25315 -10.24806 -10.23937 -10.23404 -10.22617 -10.22203 -10.22068 -10.20803 -10.19868 -10.19139 -10.19027 -10.18541 -9.47818 -9.47646 -8.68540 -7.24195 -7.24025 -7.23346 -7.23299 -7.23175 -7.23136 -6.51530 -6.50454 -6.50442 -2.62644 -2.62340 -2.62331 -2.61468 -2.61468 -1.08510 -1.06046 -0.91660 -0.90958 -0.88013 -0.85174 -0.83660 -0.83092 -0.79775 -0.75841 -0.74580 -0.73552 -0.70735 -0.63594 -0.63269 -0.62333 -0.61139 -0.59484 -0.58134 -0.54684 -0.52806 -0.50801 -0.50235 -0.49661 -0.47537 -0.46988 -0.46617 -0.45020 -0.44362 -0.43353 -0.43180 -0.42688 -0.41795 -0.41040 -0.38819 -0.38687 -0.38004 -0.37493 -0.36846 -0.35064 -0.34825 -0.34237 -0.33068 -0.32831 -0.32294 -0.30757 -0.29626 -0.28842 -0.28670 -0.28013 -0.27537 -0.26841 -0.25485 -0.03807 -0.03602 -0.02536 -0.01291 -0.00972 -0.00016 0.00838 0.01391 0.01674 0.02289 0.02811 0.03188 0.03427 0.03646 0.04188 0.04726 0.05009 0.05568 0.05909 0.06116 0.06181 0.06900 0.07016 0.07450 0.07567 0.08001 0.08413 0.08675 0.09439 0.09799 0.09996 0.10240 0.10395 0.10951 0.11363 0.11764 0.11999 0.12085 0.12539 0.12785 0.13282 0.13533 0.13765 0.14151 0.14808 0.14980 0.15432 0.16017 0.16236 0.16495 0.16721 0.16930 0.17189 0.17379 0.17583 0.18162 0.18367 0.18677 0.19163 0.19576 0.19808 0.19912 0.20163 0.20652 0.20859 0.21168 0.21345 0.21936 0.22085 0.22247 0.22775 0.23083 0.23331 0.23559 0.23776 0.24020 0.24387 0.24899 0.24961 0.25413 0.25596 0.25771 0.26114 0.26237 0.26742 0.26884 0.27309 0.27613 0.27965 0.28389 0.28649 0.28959 0.29420 0.29541 0.29972 0.30074 0.30408 0.30922 0.31268 0.31345 0.31783 0.32000 0.32398 0.33063 0.33328 0.33870 0.34483 0.34725 0.34998 0.35632 0.36105 0.36408 0.36812 0.37176 0.37616 0.38024 0.38299 0.38858 0.39544 0.39877 0.40583 0.40728 0.41146 0.41879 0.42150 0.42696 0.42861 0.43320 0.43506 0.43797 0.44172 0.45083 0.45661 0.45744 0.46161 0.46730 0.47138 0.47505 0.47961 0.48621 0.49364 0.49511 0.49844 0.50194 0.50789 0.51044 0.51652 0.52177 0.52426 0.52819 0.53288 0.53510 0.54214 0.54535 0.55416 0.55680 0.55783 0.56403 0.56732 0.57160 0.57389 0.57665 0.58362 0.58574 0.58777 0.58879 0.59842 0.60263 0.60534 0.60677 0.61754 0.62050 0.62508 0.62872 0.63165 0.63341 0.63816 0.64185 0.64932 0.65784 0.66588 0.66886 0.67383 0.67573 0.68203 0.68494 0.68693 0.69374 0.70162 0.70689 0.71465 0.71678 0.71989 0.72271 0.73055 0.73505 0.74273 0.74521 0.75129 0.75332 0.76438 0.76542 0.76782 0.77525 0.78659 0.79093 0.79780 0.79887 0.80468 0.80785 0.81051 0.82314 0.83302 0.83888 0.84879 0.85004 0.85433 0.86875 0.87686 0.87983 0.88177 0.89017 0.89627 0.90147 0.90778 0.91253 0.91388 0.92054 0.92799 0.94526 0.94726 0.96018 0.96858 0.97032 0.97677 0.98161 0.99327 0.99945 1.00439 1.00921 1.01232 1.01841 1.02364 1.02988 1.03413 1.03922 1.04192 1.04621 1.05102 1.05761 1.06512 1.07210 1.07798 1.08421 1.09149 1.09684 1.09972 1.10764 1.11294 1.11592 1.12686 1.13288 1.13986 1.14489 1.14789 1.15285 1.15592 1.16203 1.16429 1.16963 1.17793 1.18251 1.19034 1.19884 1.20011 1.20502 1.21641 1.22142 1.22441 1.22744 1.23567 1.24445 1.24659 1.24966 1.25315 1.25819 1.26270 1.27196 1.27931 1.28097 1.28621 1.29184 1.29697 1.30340 1.30563 1.30924 1.31698 1.32501 1.33264 1.33963 1.34458 1.35151 1.35800 1.36474 1.36614 1.37280 1.37704 1.38513 1.38876 1.39631 1.39816 1.40089 1.40816 1.41371 1.42300 1.42744 1.43332 1.43994 1.44723 1.45479 1.46166 1.46733 1.47569 1.48469 1.49679 1.51147 1.51264 1.52533 1.52852 1.53833 1.54478 1.55089 1.55318 1.55827 1.56703 1.57149 1.58073 1.58888 1.59652 1.60257 1.61528 1.62010 1.62659 1.63155 1.63936 1.64517 1.64940 1.65443 1.66540 1.67262 1.68490 1.68852 1.69382 1.69872 1.70470 1.72014 1.72600 1.72637 1.73246 1.74539 1.75926 1.77031 1.78257 1.78500 1.79838 1.80343 1.81412 1.81618 1.82871 1.83306 1.84644 1.86095 1.86997 1.87464 1.88076 1.89773 1.90313 1.91506 1.91656 1.93248 1.93947 1.94880 1.95559 1.97078 1.98313 1.99421 1.99599 2.00982 2.03045 2.03787 2.04220 2.05001 2.05751 2.06129 2.07280 2.07576 2.08590 2.09704 2.10024 2.10452 2.11642 2.12642 2.13646 2.14046 2.14665 2.15243 2.17369 2.18227 2.18812 2.19314 2.20338 2.21291 2.21376 2.22089 2.23247 2.23914 2.24277 2.25111 2.26070 2.27133 2.28321 2.29023 2.29718 2.31153 2.33202 2.33924 2.34746 2.36234 2.36945 2.37548 2.38429 2.39820 2.40370 2.41278 2.41770 2.42803 2.44395 2.46160 2.46829 2.47814 2.48188 2.50096 2.51095 2.52948 2.54553 2.55352 2.56594 2.58693 2.59556 2.60654 2.63234 2.64317 2.65319 2.67070 2.68843 2.71109 2.72690 2.73678 2.75437 2.77460 2.78073 2.79017 2.79433 2.81268 2.81986 2.82272 2.83882 2.84612 2.84873 2.85446 2.86848 2.88056 2.89369 2.90134 2.91005 2.91804 2.93060 2.93983 2.94291 2.94917 2.96190 2.96266 2.97238 2.99015 2.99445 2.99746 3.00661 3.01007 3.01480 3.03361 3.03959 3.05981 3.06878 3.07353 3.09298 3.10325 3.12098 3.13423 3.14172 3.14920 3.15968 3.16402 3.17238 3.17760 3.19064 3.19918 3.20676 3.21520 3.21783 3.23255 3.23785 3.25232 3.25881 3.26440 3.26936 3.27417 3.28233 3.29204 3.31136 3.31833 3.32401 3.33400 3.34468 3.34797 3.35801 3.36594 3.37327 3.38711 3.40462 3.40718 3.42126 3.42172 3.42884 3.44639 3.45483 3.46138 3.47396 3.47914 3.48756 3.48823 3.50357 3.50982 3.51614 3.52905 3.54232 3.55709 3.56066 3.58628 3.60684 3.62038 3.62767 3.63140 3.64769 3.65478 3.66197 3.66875 3.68097 3.68851 3.69932 3.72544 3.73253 3.73726 3.76616 3.77333 3.78460 3.78959 3.81119 3.82607 3.83197 3.85084 3.86856 3.88211 3.89094 3.90987 3.91521 3.93698 3.95660 3.95988 3.98145 3.99242 4.01207 4.03421 4.03603 4.05447 4.06437 4.07168 4.08306 4.09114 4.10724 4.12214 4.12511 4.14853 4.15860 4.16531 4.17094 4.18934 4.20677 4.20879 4.21875 4.23409 4.24173 4.25023 4.25903 4.26603 4.28510 4.29180 4.29937 4.31708 4.33995 4.34523 4.35728 4.37254 4.37656 4.38817 4.40556 4.42671 4.42958 4.44269 4.45228 4.45549 4.46795 4.49777 4.51467 4.51787 4.54185 4.54555 4.55718 4.56271 4.58069 4.59756 4.60128 4.61149 4.62686 4.65025 4.65627 4.66420 4.68452 4.68721 4.69860 4.74381 4.77596 4.78850 4.80681 4.82907 4.86191 4.87018 4.88575 4.89456 4.90904 4.92082 4.93805 4.94875 4.95911 4.98419 5.01940 5.06447 5.09043 5.13485 5.14098 5.15306 5.16267 5.19670 5.20010 5.23646 5.23840 5.26019 5.26707 5.28212 5.29028 5.30824 5.34818 5.37963 5.41562 5.43466 5.46465 5.49669 5.51263 5.53437 5.54565 5.58121 5.59935 5.70114 5.71828 5.73865 5.76635 5.79907 5.80723 5.81875 5.85530 5.86327 5.87945 5.89149 5.92543 5.93915 5.95638 5.98499 6.08140 6.13386 6.16285 6.16762 6.23975 6.41255 6.44358 6.55651 6.57685 6.67631 6.99451 7.10106 7.12641 7.15880 7.18023 7.19229 7.20633 7.21057 7.23538 7.25886 7.27494 7.29292 7.30523 7.32987 7.36447 7.37456 7.38406 7.40293 7.40538 7.42223 7.43759 7.44198 7.45703 7.47075 7.48920 7.50276 7.52810 7.58131 7.59726 7.62695 7.63420 7.64457 7.65505 7.66453 7.68438 7.69209 7.73368 7.76696 7.81092 7.82334 7.84827 7.85325 7.87073 7.90341 7.94701 7.95990 7.96777 7.97056 7.99303 8.02491 8.04494 8.05787 8.10709 8.13693 8.15590 8.22692 8.23702 8.27065 8.27864 8.33654 8.38737 8.42327 8.46141 8.48521 8.59808 8.72096 8.73353 8.73905 8.84939 8.85690 8.91534 8.94534 9.07194 9.35236 10.03281 10.11627 10.20582 10.44741 10.50557 10.53596 10.55894 10.58307 10.67521 10.71207 10.79162 10.91201 10.99435 11.08722 11.28925 11.49190 12.29321 14.53754 14.58177 14.64049 14.93279 15.13748 24.03442 24.29564 24.44435 24.47949 24.48537 24.51730 24.92515 24.95366 24.99767 25.15130 25.34020 25.39923 25.77626 26.04412 26.25535 26.90560 27.26627 28.17169 28.53225 36.18244 36.22384 36.32299 48.22859 50.33729 216.04451 216.14890 289.86609 289.89935 290.364051021 .08970 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 -0.103357 -0.844238 -0.409381 -0.685919 -0.176607 -0.689117 -1.012447 0.112087 -0.002448 -0.037173 0.066496 0.005207 0.965487 0.426747 -0.313314 -0.786849 -0.547672 0.601826 0.776602 0.403229 0.187467 0.158842 0.183381 0.198658 0.182035 0.190832 0.173815 0.193424 0.172328 0.172323 0.236327 0.201410 -0.00000 4.2792 -0.9729 -0.7292 4.4486 -160.0365 -156.9137 -141.8187 12.5258 -1.1637 2.3256 -7.1136 -3.9907 11.1043 12.5258 -1.1637 2.3256 106.2896 -89.4526 -20.7471 97.1861 18.1731 6.2227 56.5652 -17.4355 21.6960 -2.1820 -7025.4292 -3233.5867 -1195.4978 -118.7551 -58.1475 106.8887 71.2010 5.1597 -10.9006 -1648.6892 -1297.1433 -719.8325 -11.9084 -92.9666 11.2003 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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) GINC-DUBNIO PAULAPLA 2021-07-03T00:00:00.000 0 Single Point bromuconazole_cisCONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9783701 RMSD=1.691e-09 Dipole=-1.5689363,0.6487155,-0.425259 Quadrupole=-1.9054889,-6.5079364,8.4134254,9.1612004,-0.7770808,-0.1104494 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -4.2563252281 1.5858918821 -0.5643903421 0 0.9398911428 1.3055961994 2.3607449275 0 5.312145998 1.179889408 -0.7796316811 0 -1.010840801 -0.8517641918 -1.221228726 0 0.2208679597 -2.4986142269 0.8481113526 0 1.4469654909 -2.5787583763 1.4401112165 0 1.2240171418 -4.1820859878 -0.138857407 0 -0.5498883237 -0.2805369161 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2.9943128134 -3.9474438754 1.0658857456