Gaussian 16 GINC-DUBNIO PAULAPLA Optimization bromuconazole_trans 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:-1.5186,-3.2438,1.0477;1.1273,1.7404,2.0165;5.5953,1.6066,-.8849;-.7278,-.2809,-1.6136;-2.5328,1.5552,-.4681;-3.208,1.4828,.6847;-4.5574,1.0113,-1.0449;-.3275,.4417,-.4594;-.6899,-.4728,.7431;-1.5572,-1.5429,.1014;-1.1078,1.765,-.5083;-.966,-1.637,-1.2899;1.1639,.7491,-.5331;1.8861,1.3243,.5124;1.8702,.4673,-1.6996;3.2426,1.5941,.4166;3.2257,.7212,-1.8243;-3.347,1.2603,-1.4829;3.9032,1.2837,-.7583;-4.4099,1.1561,.2857;-1.2018,.0527,1.5447;.2132,-.9209,1.1585;-2.6069,-1.2469,.0598;-.868,2.2885,-1.434;-.8396,2.4207,.3157;-.0366,-2.2184,-1.2923;-1.6448,-2.0568,-2.0309;1.3548,.0306,-2.5421;3.771,2.0366,1.2494;3.7382,.4806,-2.7449;-3.029,1.2626,-2.5127;-5.2196,1.0267,.9863; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2502291/Gau-62135.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2502291/" chk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/water/CONF2/ #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_trans 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 1.9468 1.7354 1.7273 1.4193 1.4144 1.3379 1.4409 1.3341 1.3079 1.3111 1.3465 1.5536 1.5369 1.5246 1.5196 1.0867 1.0904 1.5146 1.0914 1.0901 1.0867 1.0962 1.0891 1.3948 1.3925 1.3863 1.3847 1.0799 1.3832 1.081 1.3828 1.0808 1.0778 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 110.4585 122.0724 109.6031 127.9162 102.3791 102.0426 105.3022 105.6197 109.8283 114.3973 112.5994 108.7562 102.7573 113.3383 110.098 112.5303 110.1375 107.9284 113.4927 112.6079 105.9345 102.056 111.9667 110.937 112.0791 108.1315 108.1069 109.1956 111.7175 107.4419 102.493 111.4206 108.5917 111.468 113.9279 108.8152 123.603 119.7297 116.6626 121.4763 116.1717 122.3518 122.337 119.5564 118.1059 118.8378 120.3121 120.8498 118.9971 120.0092 120.9937 110.5636 123.1089 126.3062 119.2255 119.9671 120.8074 115.4033 121.4453 123.1477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -14.9647 -136.3748 106.5138 35.5615 -83.7525 156.4136 -173.7999 -0.5948 88.7287 -150.8615 -34.8274 -83.1494 37.2604 153.2945 0.9613 179.3776 173.6603 -7.9234 0.0579 -179.2522 -0.8489 -179.2027 0.492 179.7891 -11.7098 -133.4162 105.5949 103.797 -17.9094 -138.8983 -131.3669 106.9267 -14.0622 61.0858 -58.7039 -177.4091 -54.2362 -174.0259 67.2689 178.9189 59.1292 -59.576 -173.0605 7.7498 -56.0621 124.7483 71.8068 -107.3828 153.1282 31.6983 -86.9971 -84.6179 153.9522 35.2569 35.8515 -85.5784 155.7263 -163.109 -43.8282 79.7892 -41.0703 78.2104 -158.1721 78.3532 -162.366 -38.7485 0.2075 -179.931 179.42 -0.7185 -179.8377 -0.1428 0.9176 -179.3875 179.9668 0.1523 0.0984 -179.7161 -0.4911 179.5405 179.8098 -0.1587 -179.6258 0.3676 0.1878 -179.8188 179.815 -0.1784 -0.2169 179.7897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2273.9238869056 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= 2.11D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 7.19D-07 NBFU= 551 Berny optimization. local minimum Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00397 0.00482 0.00725 0.01001 0.01150 0.01567 0.01925 0.02196 0.02240 0.02263 0.02289 0.02302 0.02306 0.02313 0.02650 0.02664 0.03168 0.03573 0.03620 0.04233 0.04819 0.04997 0.05419 0.05492 0.05595 0.05903 0.06133 0.06367 0.06888 0.07268 0.07737 0.08832 0.09699 0.09784 0.10829 0.11027 0.13056 0.13330 0.15082 0.15832 0.15978 0.15998 0.16006 0.16087 0.16858 0.19948 0.20749 0.22154 0.22414 0.23903 0.24076 0.24809 0.24992 0.25513 0.25543 0.26077 0.26927 0.28462 0.29503 0.30573 0.32160 0.32960 0.34023 0.34138 0.34730 0.34800 0.34921 0.35099 0.35351 0.35820 0.35869 0.35946 0.36162 0.36206 0.36286 0.37748 0.39044 0.40975 0.41426 0.43710 0.45898 0.47781 0.48438 0.49162 0.49755 0.50787 0.53255 0.55146 0.60466 0.62414 -6.64384135e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.74787 3.34309 3.33011 2.73310 2.70911 2.57811 2.74939 2.54059 2.49663 2.50767 2.57539 2.94867 2.91932 2.89707 2.88257 2.05254 2.05895 2.87245 2.05509 2.05953 2.05349 2.07058 2.05813 2.64858 2.64340 2.63069 2.62832 2.04278 2.62335 2.04321 2.62332 2.04505 2.03606 2.03878 1.91969 2.13211 1.90965 2.23412 1.79127 1.79177 1.83605 1.83095 1.91819 1.99975 1.97239 1.89924 1.79620 1.96512 1.91468 1.96436 1.92391 1.89790 1.97825 1.96306 1.82574 1.79211 1.96382 1.94554 1.96030 1.88360 1.88384 1.88845 1.94652 1.89941 1.78655 1.93098 1.88443 1.94462 1.99202 1.92016 2.16166 2.08458 2.03683 2.12451 2.02223 2.13644 2.13618 2.06846 2.07852 2.06836 2.10330 2.11153 2.07083 2.10312 2.10923 1.92753 2.14292 2.21264 2.07523 2.09023 2.11772 2.00443 2.12454 2.15416 -0.25284 -2.36852 1.87555 0.61162 -1.46214 2.71892 -3.03168 -0.01009 1.58774 -2.61531 -0.56517 -1.41007 0.67007 2.72021 0.01556 -3.14012 3.02817 -0.12751 0.00164 -3.12931 -0.01347 -3.14028 0.00729 3.13804 -0.20865 -2.32812 1.83898 1.79268 -0.32679 -2.44287 -2.30148 1.86224 -0.25384 1.10256 -0.97474 -3.06324 -0.90175 -2.97904 1.21564 -3.12856 1.07733 -1.01117 -3.03010 0.12853 -0.98505 2.17358 1.25719 -1.86737 2.68212 0.55991 -1.53384 -1.48108 2.67989 0.58615 0.64103 -1.48118 2.70826 -2.85043 -0.78631 1.40158 -0.71790 1.34622 -2.74907 1.38847 -2.83059 -0.64271 0.01750 -3.12920 -3.14070 -0.00421 3.13177 -0.01606 0.00601 3.14137 3.13781 -0.00160 0.00104 -3.13837 -0.00457 3.13701 -3.13989 0.00169 -3.14010 0.00061 -0.00070 3.14000 -3.14139 0.00110 0.00021 -3.14048 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 -0.00003 -0.00003 -0.00012 -0.00012 -0.00009 0.00001 -0.00010 -0.00000 -0.00010 -0.00003 -0.00004 -0.00003 -0.00016 -0.00013 0.00006 0.00014 0.00002 -0.00002 -0.00011 -0.00014 -0.00011 0.00004 0.00019 0.00008 -0.00003 -0.00002 0.00010 -0.00007 -0.00009 0.00011 0.00010 0.00017 0.00045 -0.00028 -0.00017 -0.00029 -0.00028 0.00030 -0.00034 0.00027 -0.00001 0.00009 -0.00028 0.00021 0.00008 -0.00006 0.00003 0.00003 0.00018 -0.00019 0.00001 0.00015 -0.00013 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00002 -0.00004 -0.00001 0.00005 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00157 -0.00149 -0.00146 0.00162 0.00175 0.00154 -0.00062 -0.00009 0.00182 0.00218 0.00226 0.00120 0.00156 0.00164 -0.00003 0.00021 0.00051 0.00076 0.00018 -0.00005 0.00013 -0.00012 -0.00020 0.00004 0.00087 0.00098 0.00079 0.00065 0.00077 0.00058 0.00096 0.00108 0.00088 0.00200 0.00163 0.00135 0.00220 0.00183 0.00155 0.00184 0.00147 0.00119 -0.00048 -0.00034 -0.00057 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-0.00015 0.00012 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00003 0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00152 0.00144 0.00142 -0.00159 -0.00172 -0.00152 0.00058 0.00008 -0.00178 -0.00213 -0.00220 -0.00119 -0.00154 -0.00161 0.00008 -0.00022 -0.00044 -0.00073 -0.00022 0.00008 -0.00020 0.00011 0.00027 -0.00004 -0.00082 -0.00094 -0.00075 -0.00059 -0.00072 -0.00053 -0.00091 -0.00104 -0.00085 -0.00198 -0.00162 -0.00135 -0.00218 -0.00182 -0.00155 -0.00183 -0.00147 -0.00120 0.00049 0.00033 0.00058 0.00042 0.00032 0.00016 -0.00008 -0.00002 -0.00061 0.00001 0.00007 -0.00051 -0.00001 0.00005 -0.00054 0.00093 0.00087 0.00087 0.00091 0.00085 0.00084 0.00141 0.00135 0.00135 0.00002 -0.00013 0.00018 0.00003 0.00007 0.00010 -0.00007 -0.00004 -0.00011 -0.00003 0.00003 0.00012 0.00006 -0.00001 0.00003 -0.00004 -0.00001 -0.00005 -0.00009 -0.00013 -0.00003 0.00001 0.00003 0.00007 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 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 -0.00005 -0.00006 -0.00004 0.00003 0.00003 0.00002 -0.00003 -0.00001 0.00004 0.00005 0.00005 0.00001 0.00002 0.00003 0.00005 -0.00000 0.00008 0.00002 -0.00004 0.00002 -0.00007 -0.00001 0.00007 0.00000 0.00005 0.00004 0.00004 0.00006 0.00005 0.00005 0.00005 0.00004 0.00004 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 3.74787 3.34310 3.33012 2.73311 2.70911 2.57809 2.74939 2.54059 2.49663 2.50766 2.57539 2.94867 2.91931 2.89708 2.88258 2.05254 2.05895 2.87246 2.05509 2.05953 2.05348 2.07058 2.05813 2.64858 2.64340 2.63069 2.62832 2.04278 2.62335 2.04321 2.62332 2.04505 2.03606 2.03878 1.91969 2.13210 1.90965 2.23413 1.79127 1.79177 1.83605 1.83096 1.91818 1.99975 1.97240 1.89923 1.79620 1.96512 1.91467 1.96436 1.92390 1.89790 1.97825 1.96307 1.82575 1.79212 1.96382 1.94552 1.96030 1.88361 1.88383 1.88845 1.94652 1.89941 1.78655 1.93098 1.88443 1.94462 1.99202 1.92016 2.16166 2.08458 2.03683 2.12451 2.02223 2.13644 2.13618 2.06846 2.07853 2.06835 2.10330 2.11153 2.07083 2.10313 2.10923 1.92753 2.14292 2.21264 2.07523 2.09023 2.11773 2.00443 2.12454 2.15416 -0.25289 -2.36857 1.87551 0.61165 -1.46211 2.71895 -3.03171 -0.01010 1.58778 -2.61527 -0.56511 -1.41005 0.67009 2.72024 0.01561 -3.14012 3.02825 -0.12749 0.00161 -3.12929 -0.01354 -3.14029 0.00736 3.13804 -0.20860 -2.32808 1.83902 1.79274 -0.32674 -2.44283 -2.30143 1.86228 -0.25381 1.10258 -0.97473 -3.06324 -0.90173 -2.97904 1.21563 -3.12854 1.07733 -1.01118 -3.03009 0.12852 -0.98504 2.17357 1.25719 -1.86738 2.68210 0.55988 -1.53385 -1.48109 2.67987 0.58614 0.64102 -1.48120 2.70826 -2.85043 -0.78631 1.40158 -0.71789 1.34622 -2.74907 1.38847 -2.83060 -0.64271 0.01749 -3.12921 -3.14069 -0.00421 3.13178 -0.01605 0.00601 3.14136 3.13780 -0.00161 0.00104 -3.13836 -0.00457 3.13701 -3.13988 0.00170 -3.14010 0.00060 -0.00070 3.14000 -3.14139 0.00110 0.00021 -3.14048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000286 0.000049 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.309032e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 1.9833 1.7691 1.7622 1.4463 1.4336 1.3643 1.4549 1.3444 1.3212 1.327 1.3628 1.5604 1.5448 1.5331 1.5254 1.0862 1.0895 1.52 1.0875 1.0899 1.0867 1.0957 1.0891 1.4016 1.3988 1.3921 1.3908 1.081 1.3882 1.0812 1.3882 1.0822 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 32 109.9903 122.161 109.4148 128.0055 102.6324 102.6609 105.1981 104.9059 109.9039 114.5772 113.0097 108.8186 102.9145 112.593 109.703 112.5497 110.2318 108.7415 113.3454 112.4752 104.6072 102.6806 112.5186 111.4712 112.317 107.9223 107.9362 108.1999 111.5274 108.828 102.3619 110.6373 107.9698 111.4188 114.1345 110.0168 123.8538 119.4378 116.7017 121.7253 115.8654 122.4087 122.3943 118.5143 119.0904 118.5081 120.51 120.9818 118.65 120.5001 120.85 110.4394 122.7803 126.7747 118.9021 119.7614 121.3365 114.8454 121.7271 123.4245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -14.4868 -135.706 107.461 35.0433 -83.7746 155.7828 -173.7023 -0.5781 90.9706 -149.8465 -32.3818 -80.7908 38.3921 155.8568 0.8913 -179.9158 173.5014 -7.3057 0.094 -179.2963 -0.772 -179.9248 0.4176 179.7963 -11.9548 -133.3913 105.366 102.7129 -18.7236 -139.9663 -131.865 106.6984 -14.5442 63.1719 -55.8483 -175.511 -51.6662 -170.6864 69.6509 -179.2531 61.7267 -57.936 -173.6119 7.364 -56.4392 124.5367 72.0314 -106.9927 153.6743 32.0805 -87.8823 -84.8597 153.5465 33.5837 36.7284 -84.8654 155.1718 -163.3175 -45.052 80.3047 -41.1326 77.1329 -157.5104 79.5534 -162.1811 -36.8243 1.0024 -179.29 -179.9489 -0.2414 179.4374 -0.9201 0.3446 179.9871 179.783 -0.0918 0.0594 -179.8154 -0.262 179.7376 -179.9026 0.097 -179.9145 0.0347 -0.0403 179.9089 -179.9881 0.0631 0.0123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0446144754 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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3.013393 4.043416 4.255043 5.580814 2.183627 1.089547 2.159497 3.440740 2.823469 2.574252 2.907150 3.597345 4.052988 4.578548 4.910799 4.746471 5.169759 1.768419 0.000000 2.490779 5.218110 8.817178 2.724331 2.863257 2.959814 3.146883 2.907988 2.186352 1.087508 3.432668 2.168716 4.340981 5.238067 5.139772 6.562130 6.480760 2.971843 7.076706 3.076487 2.428689 3.048735 0.000000 6.116212 4.109153 6.581016 2.548703 2.068926 3.288324 3.958354 2.150821 3.522403 4.162213 1.089857 3.912488 2.723529 3.553126 3.307389 4.608753 4.418565 2.707396 4.950448 4.140589 3.738664 4.271542 4.201185 0.000000 5.814898 2.738470 6.616818 3.339790 2.066726 2.591344 4.233855 2.190738 2.959596 4.060133 1.086657 4.398045 2.741258 2.952334 3.895131 4.170878 4.893238 3.322716 4.985893 3.821310 2.721003 3.634146 4.117856 1.770036 0.000000 2.988534 5.350752 6.914801 2.088786 4.622419 5.348067 5.577426 2.819940 2.768421 2.174281 4.214346 1.095703 3.325850 4.463154 3.354419 5.370707 4.474402 4.787389 5.355015 5.823371 3.824166 2.788262 3.066667 4.567085 4.997431 0.000000 3.339252 6.271242 8.286172 2.050558 4.056985 4.827076 4.360194 3.258034 3.350638 2.202382 4.161109 1.089117 4.284967 5.561187 4.380772 6.633084 5.661991 3.735193 6.654726 4.924538 4.186301 3.876067 2.446931 4.418823 5.139881 1.789888 0.000000 5.679192 4.909652 4.867884 2.284706 4.685692 5.831066 6.237134 2.696066 3.892619 4.230907 3.628186 3.128763 2.137513 3.365106 1.080991 3.858210 2.136576 5.008438 3.368185 6.594173 4.805184 3.972089 4.914664 3.336889 4.303432 2.930047 3.705342 0.000000 7.567508 2.792018 2.863487 5.858704 6.582061 7.047390 8.745237 4.741933 5.188076 6.573933 5.220991 6.575338 3.423485 2.152972 3.858432 1.081219 3.402184 7.711870 2.154407 8.322039 5.400561 4.680965 7.324327 5.421524 4.731877 6.311572 7.601716 4.939418 0.000000 7.562134 5.624054 2.881201 4.693182 6.803613 7.880466 8.570973 4.685310 5.751529 6.386623 5.508004 5.414043 3.420631 3.857030 2.152546 3.402219 1.082194 7.304649 2.153829 8.811598 6.582594 5.476277 7.196970 5.134486 5.834277 4.918112 6.050799 2.465699 4.298700 0.000000 5.838177 6.216228 8.871823 2.864970 2.129992 3.236927 2.152606 3.475643 4.302481 3.989308 2.836811 3.670771 4.689917 5.809469 5.066036 6.982143 6.366280 1.077438 7.201206 3.156625 4.539224 5.299159 3.498265 2.648712 3.786185 4.669485 3.509710 4.571395 7.865194 6.876969 0.000000 5.728050 6.481291 11.074906 5.465747 3.136841 2.099656 2.154327 5.204767 4.828359 4.641041 4.485526 5.622001 6.631720 7.169409 7.685389 8.543682 8.986429 3.142002 9.347620 1.078875 4.188175 5.817136 3.684483 5.180693 4.680465 6.626726 5.724801 7.609069 9.082282 9.814108 4.169773 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:2.6886,2.7343,.3281;-1.4545,-.7265,2.4309;-5.9322,.4148,-.3399;.6055,-.1958,-1.6704;1.7958,-2.3221,-.1782;2.5448,-2.3448,.9619;3.8624,-2.6083,-.8575;.0984,-.5057,-.3519;.8899,.424,.6197;2.0077,.9683,-.2642;.3739,-2.0142,-.1646;1.3509,1.0282,-1.6337;-1.4157,-.2701,-.3063;-2.1843,-.3555,.8626;-2.1006,.0304,-1.4884;-3.5611,-.1495,.867;-3.4746,.2441,-1.5197;2.6009,-2.4688,-1.2448;-4.1901,.1498,-.3338;3.7699,-2.5192,.4992;1.2673,-.1059,1.4895;.2466,1.2362,.9565;2.8842,.3246,-.2709;-.0933,-2.5506,-.9904;-.0393,-2.3819,.7708;.6809,1.8911,-1.7187;2.0539,1.0187,-2.4655;-1.5362,.1036,-2.4074;-4.1238,-.2201,1.7875;-3.9728,.479,-2.4513;2.2318,-2.4803,-2.257;4.6203,-2.5938,1.159; 0.3201095 0.1351949 0.1148426 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= 562 562 562 562 562 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= 2.27D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 7.75D-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= 562 562 562 562 562 MxSgAt= 32 MxSgA2= 32. 1 -1.28543394e+00 -1.33673817e-01 -9.29229309e-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 -0.001072848 -0.008770387 0.005122343 -0.005221912 0.004016248 0.013934744 0.015393285 0.003025753 -0.001131302 -0.002660296 0.002486151 -0.014695348 0.009302257 0.003223150 -0.006837512 0.001842318 0.002644145 0.018242278 -0.013658875 -0.004046450 -0.005771098 0.004637528 0.005138458 0.007318793 0.000364265 -0.000552627 0.006654113 -0.004066063 0.005610115 -0.002324509 0.005253303 0.007097624 -0.000776920 -0.001941132 -0.011032922 -0.002505946 -0.000255671 -0.000218460 -0.000929948 0.003045084 -0.001161355 -0.005020149 -0.001077002 -0.002009729 -0.004384703 0.002937220 0.002008736 0.003581454 0.001168615 -0.001337576 -0.004760398 0.005786643 0.000734871 -0.015220718 -0.007822021 -0.001383515 0.000888270 -0.014467882 -0.002655243 0.010024617 -0.000119037 0.000480551 -0.001030725 0.000130051 0.000060092 -0.000943904 0.001729004 -0.001316587 0.000228522 0.000193599 -0.001880525 -0.001241011 -0.000154896 -0.000819194 0.000718821 0.001231158 0.000820103 0.000714084 -0.000725402 0.000709086 -0.000578212 -0.002008304 -0.000659541 0.000438620 0.000312311 0.000163217 0.000270256 0.001111819 -0.000026941 -0.000767135 0.001222880 -0.000225241 0.000354962 -0.000410000 -0.000122009 0.000427661 0.018242278 0.005339121 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4236.91735534481 -4236.91741638440 -0.000061039590 -4236.91741614608 0.000000238325 -4236.91741727574 -0.000001129668 -4236.91741730204 -0.000000026298 -4236.91741731204 -0.000000009994 -4236.91741731253 -0.000000000490 -4236.91741731247 0.000000000062 -4236.91741731261 -0.000000000140 -4236.91741731 9 4.228535027048e+03 -1.457278409175e+04 3.854218196672e+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) PT142654.100S Sun Jul 4 02:18:26 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 -0.107824 0.241847 0.373458 -0.080209 0.182244 -0.208265 -0.247058 0.453738 -0.421629 -0.312394 -0.980698 -0.378392 0.335881 -0.417275 -0.390570 -0.167097 -0.843935 -0.038268 0.603135 -0.047361 0.235592 0.211768 0.243564 0.227948 0.212671 0.191651 0.209303 0.174413 0.194410 0.184515 0.192229 0.172606 -0.00000 -482.82336 -101.56561 -101.56423 -62.47628 -56.29650 -56.29278 -56.29274 -19.14598 -14.40751 -14.34793 -14.31638 -10.26365 -10.25608 -10.25092 -10.24300 -10.23585 -10.22816 -10.22557 -10.22403 -10.21014 -10.20164 -10.19418 -10.19298 -10.18542 -9.48057 -9.47879 -8.68583 -7.24507 -7.24331 -7.23545 -7.23500 -7.23370 -7.23330 -6.51674 -6.50452 -6.50439 -2.62769 -2.62426 -2.62415 -2.61446 -2.61445 -1.09065 -1.06353 -0.91949 -0.91458 -0.88410 -0.85573 -0.83992 -0.83348 -0.80168 -0.76068 -0.74754 -0.73963 -0.70740 -0.64024 -0.63711 -0.62716 -0.60815 -0.60055 -0.58352 -0.54109 -0.53208 -0.52545 -0.50495 -0.48691 -0.48517 -0.46892 -0.46263 -0.45612 -0.44666 -0.44006 -0.42978 -0.42440 -0.41867 -0.41290 -0.40418 -0.38661 -0.38201 -0.37337 -0.36255 -0.35524 -0.34957 -0.34359 -0.33193 -0.33032 -0.32467 -0.30706 -0.29826 -0.28858 -0.28655 -0.28146 -0.27854 -0.27007 -0.25694 -0.03830 -0.03682 -0.02446 -0.01353 -0.00908 0.00205 0.00897 0.01485 0.01923 0.02365 0.02653 0.03399 0.03661 0.04099 0.04343 0.04549 0.05094 0.05723 0.05861 0.06144 0.06428 0.06892 0.07249 0.07421 0.07754 0.08006 0.08515 0.09057 0.09813 0.10232 0.10368 0.10380 0.10543 0.11114 0.11513 0.11938 0.12439 0.12654 0.12812 0.13029 0.13395 0.13694 0.14357 0.14658 0.14821 0.15209 0.15515 0.16129 0.16434 0.17240 0.17565 0.17887 0.18048 0.18180 0.18415 0.18793 0.18909 0.19231 0.19756 0.19886 0.20297 0.20667 0.21074 0.21338 0.21844 0.21994 0.22280 0.22484 0.22583 0.22949 0.23106 0.23850 0.23972 0.24308 0.24616 0.24832 0.25016 0.25275 0.25646 0.25939 0.26473 0.26608 0.27200 0.27428 0.27833 0.28212 0.28367 0.29009 0.29482 0.29658 0.30518 0.30920 0.31510 0.31910 0.32305 0.32509 0.33148 0.33691 0.34154 0.34665 0.35322 0.35423 0.36578 0.36852 0.38156 0.39185 0.39653 0.40481 0.41144 0.41693 0.42213 0.42585 0.42825 0.43615 0.44459 0.44717 0.45629 0.46133 0.46556 0.46662 0.47670 0.48725 0.49550 0.50210 0.51029 0.51561 0.52117 0.53058 0.54022 0.54444 0.55576 0.56404 0.57490 0.58182 0.58637 0.58915 0.59737 0.59956 0.60709 0.61425 0.62132 0.62551 0.63065 0.63338 0.64381 0.64570 0.65713 0.65936 0.66755 0.67284 0.67957 0.68173 0.68865 0.69690 0.70064 0.70557 0.71257 0.71410 0.72191 0.72499 0.72962 0.73341 0.73950 0.74919 0.75705 0.76111 0.76846 0.78363 0.79531 0.79998 0.80977 0.82184 0.83622 0.84407 0.84664 0.85085 0.85970 0.86218 0.86486 0.86731 0.87799 0.88418 0.88929 0.89730 0.90144 0.90285 0.91019 0.91439 0.92158 0.92950 0.93440 0.94473 0.95013 0.95755 0.96484 0.96973 0.97583 0.98312 0.99219 1.00485 1.00822 1.01008 1.03930 1.05277 1.06244 1.07162 1.08181 1.09403 1.10135 1.11265 1.11982 1.12704 1.15763 1.16377 1.18793 1.20076 1.20441 1.21112 1.22313 1.24183 1.25425 1.26435 1.27730 1.29630 1.30626 1.31870 1.32195 1.33478 1.34323 1.35686 1.36232 1.37173 1.40264 1.42156 1.44042 1.44639 1.46328 1.48515 1.49940 1.50669 1.52482 1.53021 1.54087 1.54531 1.55888 1.57087 1.58059 1.59543 1.59938 1.60776 1.61835 1.62165 1.63285 1.65802 1.67158 1.68098 1.69349 1.70605 1.70858 1.71789 1.72676 1.73494 1.74065 1.74850 1.75305 1.76404 1.77059 1.78538 1.79970 1.80339 1.82108 1.82622 1.84084 1.86157 1.86558 1.87442 1.88201 1.89933 1.90484 1.92123 1.93243 1.94438 1.95734 1.97581 1.98696 1.99296 2.00059 2.01732 2.02032 2.04663 2.05643 2.06352 2.08179 2.08389 2.10330 2.11350 2.13145 2.14459 2.14710 2.17709 2.19882 2.23224 2.23650 2.25184 2.25357 2.27420 2.27574 2.28451 2.30250 2.30960 2.31271 2.32091 2.33820 2.35460 2.36916 2.39581 2.40212 2.41302 2.42603 2.44423 2.46018 2.46903 2.48837 2.52265 2.52559 2.54024 2.54447 2.55127 2.56719 2.58269 2.59567 2.60678 2.61656 2.62841 2.65536 2.66159 2.68197 2.68891 2.69774 2.72112 2.72726 2.73985 2.75736 2.76692 2.78278 2.78349 2.79488 2.80015 2.82375 2.82865 2.83234 2.84201 2.84786 2.85518 2.87934 2.88852 2.90246 2.91048 2.91465 2.92034 2.94119 2.96765 2.98813 3.00971 3.02862 3.06677 3.07092 3.09250 3.12339 3.12945 3.14145 3.14605 3.17720 3.19938 3.21040 3.22663 3.25288 3.29321 3.31635 3.36001 3.38489 3.42802 3.52581 3.52795 3.55274 3.57161 3.67293 3.67962 3.68744 3.77868 3.80755 3.80920 3.81611 3.85635 3.86107 3.88724 3.94790 3.99883 4.05107 4.07621 4.10509 4.11525 4.14674 4.16847 4.17828 4.18860 4.20355 4.30481 4.34193 4.36601 4.40407 4.46483 4.58137 4.64569 4.81059 4.82762 5.09614 5.24338 5.43281 5.45364 5.66386 6.77413 7.60951 7.62180 7.74734 9.76997 9.84122 23.48021 23.78007 23.80303 23.87126 23.88749 23.90140 23.92934 23.94290 23.95350 23.97611 24.03507 24.06903 24.15537 25.82632 25.93765 26.10891 26.34510 26.58398 26.74644 35.48652 35.53845 35.67779 48.03518 49.99021 215.76100 215.84746 289.80707 289.81859 289.964081020 .84913 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 -0.119396 0.262105 0.387436 -0.107281 0.201053 -0.227631 -0.253037 0.473008 -0.436051 -0.266897 -0.981938 -0.387904 0.317979 -0.428938 -0.393922 -0.143971 -0.872645 -0.057847 0.599614 -0.046528 0.234070 0.213123 0.241505 0.229551 0.214021 0.194992 0.211505 0.179445 0.197844 0.187953 0.198439 0.180343 -0.00000 -1.25168290e+00 -7.83834780e-02 -1.02747033e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1815 -0.1992 -2.6116 4.1209 -169.0523 -152.6677 -140.0312 6.1387 3.6320 -1.2843 -15.1353 1.2494 13.8859 6.1387 3.6320 -1.2843 59.9926 80.3284 -13.1670 -14.2063 53.0196 38.2090 8.1064 33.6767 -2.0024 -14.4358 -8289.2208 -2465.5221 -1224.2443 365.4105 184.4549 306.7730 36.3768 27.9308 23.8765 -1866.8789 -1438.2440 -615.6154 -118.3529 48.5861 79.4384 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4236.9174173 6.773E-9 4.109E-6 -12.8811556,2.7421226,10.139033,-1.062274,-2.0890516,1.5659474 C01 [X(C13H12Br1Cl2N3O1)] 1.1159552 0.2891037 -1.1400054 0.000003947 0.000003123 0.000009862 -0.000003504 0.000009175 -0.000001373 0.000001303 0.000006622 -0.000000269 0.000001106 -0.000003733 -0.000000287 -0.000004481 -0.000003267 -0.000001648 0.000000767 0.000001191 -0.000009410 -0.000001078 0.000000011 -0.000004180 -0.000002412 -0.000000309 0.000003167 0.000000032 0.000004824 0.000001884 0.000001921 -0.000003032 0.000007151 0.000001682 0.000000391 -0.000004893 0.000003504 -0.000004195 0.000003727 0.000000541 0.000003701 0.000000142 -0.000002020 0.000004689 -0.000003606 0.000000628 -0.000000873 0.000000571 -0.000000344 0.000008221 0.000001364 0.000001497 0.000000189 0.000000590 -0.000000169 -0.000011859 -0.000002701 -0.000004758 0.000003445 -0.000000601 -0.000001591 -0.000008642 -0.000003970 -0.000000973 0.000004212 0.000000820 0.000000905 0.000004955 0.000003669 0.000002035 -0.000001108 0.000002561 -0.000000731 -0.000003885 -0.000005389 -0.000003376 0.000000927 -0.000005621 0.000003624 -0.000001734 0.000008196 0.000003659 -0.000006284 0.000006603 0.000001287 -0.000004126 0.000002284 -0.000003082 0.000009715 -0.000002616 0.000001387 -0.000001231 0.000002377 0.000000630 -0.000009569 -0.000003570 -0.000001934 -0.000001544 -0.000004833 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:-1.5733,-3.2777,1.0344;1.1306,1.7418,2.0625;5.6491,1.657,-.871;-.714,-.2873,-1.6559;-2.5404,1.5622,-.4691;-3.2192,1.5605,.7143;-4.5915,.9802,-.9874;-.3154,.4399,-.4709;-.7014,-.4845,.7254;-1.5768,-1.5463,.0673;-1.1017,1.768,-.5364;-.977,-1.6571,-1.325;1.1848,.75,-.5289;1.9036,1.3299,.5255;1.9009,.4664,-1.6966;3.2638,1.6119,.4349;3.2603,.7331,-1.8203;-3.3727,1.2037,-1.4622;3.9266,1.3064,-.7459;-4.4384,1.2076,.3475;-1.2192,.0507,1.5162;.1962,-.9411,1.1413;-2.6242,-1.2564,.0275;-.876,2.2507,-1.4871;-.8213,2.4377,.2721;-.0475,-2.2373,-1.3152;-1.6592,-2.0585,-2.0731;1.3753,.0186,-2.5283;3.7888,2.0571,1.2688;3.7851,.4972,-2.7369;-3.058,1.1332,-2.4903;-5.2427,1.1206,1.0613; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization bromuconazole_trans 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:-1.5733,-3.2777,1.0344;1.1306,1.7418,2.0625;5.6491,1.657,-.871;-.714,-.2873,-1.6559;-2.5404,1.5622,-.4691;-3.2192,1.5605,.7143;-4.5915,.9802,-.9874;-.3154,.4399,-.4709;-.7014,-.4845,.7254;-1.5768,-1.5463,.0673;-1.1017,1.768,-.5364;-.977,-1.6571,-1.325;1.1848,.75,-.5289;1.9036,1.3299,.5255;1.9009,.4664,-1.6966;3.2638,1.6119,.4349;3.2603,.7331,-1.8203;-3.3727,1.2037,-1.4622;3.9266,1.3064,-.7459;-4.4384,1.2076,.3475;-1.2192,.0507,1.5162;.1962,-.9411,1.1413;-2.6242,-1.2564,.0275;-.876,2.2507,-1.4871;-.8213,2.4377,.2721;-.0475,-2.2373,-1.3152;-1.6592,-2.0585,-2.0731;1.3753,.0186,-2.5283;3.7888,2.0571,1.2688;3.7851,.4972,-2.7369;-3.058,1.1332,-2.4903;-5.2427,1.1206,1.0613; Optimization bromuconazole_trans 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_trans/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 1.9833 1.7691 1.7622 1.4463 1.4336 1.3643 1.4549 1.3444 1.3212 1.327 1.3628 1.5604 1.5448 1.5331 1.5254 1.0862 1.0895 1.52 1.0875 1.0899 1.0867 1.0957 1.0891 1.4016 1.3988 1.3921 1.3908 1.081 1.3882 1.0812 1.3882 1.0822 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 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 32 109.9903 122.161 109.4148 128.0055 102.6324 102.6609 105.1981 104.9059 109.9039 114.5772 113.0097 108.8186 102.9145 112.593 109.703 112.5497 110.2318 108.7415 113.3454 112.4752 104.6072 102.6806 112.5186 111.4712 112.317 107.9223 107.9362 108.1999 111.5274 108.828 102.3619 110.6373 107.9698 111.4188 114.1345 110.0168 123.8538 119.4378 116.7017 121.7253 115.8654 122.4087 122.3943 118.5143 119.0904 118.5081 120.51 120.9818 118.65 120.5001 120.85 110.4394 122.7803 126.7747 118.9021 119.7614 121.3365 114.8454 121.7271 123.4245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -14.4868 -135.706 107.461 35.0433 -83.7746 155.7828 -173.7023 -0.5781 90.9706 -149.8465 -32.3818 -80.7908 38.3921 155.8568 0.8913 -179.9158 173.5014 -7.3057 0.094 -179.2963 -0.772 -179.9248 0.4176 179.7963 -11.9548 -133.3913 105.366 102.7129 -18.7236 -139.9663 -131.865 106.6984 -14.5442 63.1719 -55.8483 -175.511 -51.6662 -170.6864 69.6509 -179.2531 61.7267 -57.936 -173.6119 7.364 -56.4392 124.5367 72.0314 -106.9927 153.6743 32.0805 -87.8823 -84.8597 153.5465 33.5837 36.7284 -84.8654 155.1718 -163.3175 -45.052 80.3047 -41.1326 77.1329 -157.5104 79.5534 -162.1811 -36.8243 1.0024 -179.29 -179.9489 -0.2414 179.4374 -0.9201 0.3446 179.9871 179.783 -0.0918 0.0594 -179.8154 -0.262 179.7376 -179.9026 0.097 -179.9145 0.0347 -0.0403 179.9089 -179.9881 0.0631 0.0123 -179.9365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00381 0.00484 0.00560 0.00686 0.00857 0.01076 0.01463 0.01693 0.01792 0.02070 0.02390 0.02482 0.02565 0.02729 0.02803 0.02876 0.02980 0.03686 0.03897 0.04208 0.04284 0.04540 0.04819 0.05091 0.05597 0.05915 0.05948 0.06229 0.06724 0.07131 0.07302 0.08170 0.08496 0.08998 0.09509 0.09829 0.11062 0.11135 0.11248 0.11717 0.11923 0.12098 0.12243 0.14903 0.15077 0.15363 0.15824 0.17875 0.18252 0.19450 0.20598 0.20990 0.21364 0.22309 0.22958 0.23463 0.24325 0.25046 0.25310 0.25425 0.26155 0.26634 0.29543 0.29843 0.31246 0.32647 0.33260 0.34092 0.34446 0.34512 0.34890 0.35060 0.35361 0.35771 0.36220 0.36474 0.36563 0.37187 0.37695 0.38402 0.40053 0.42049 0.42601 0.43536 0.45545 0.46437 0.49004 0.50324 0.55316 0.55550 Angle between quadratic step and forces= 54.66 degrees. 1 2 0.00002101 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.74787 3.34309 3.33011 2.73310 2.70911 2.57811 2.74939 2.54059 2.49663 2.50767 2.57539 2.94867 2.91932 2.89707 2.88257 2.05254 2.05895 2.87245 2.05509 2.05953 2.05349 2.07058 2.05813 2.64858 2.64340 2.63069 2.62832 2.04278 2.62335 2.04321 2.62332 2.04505 2.03606 2.03878 1.91969 2.13211 1.90965 2.23412 1.79127 1.79177 1.83605 1.83095 1.91819 1.99975 1.97239 1.89924 1.79620 1.96512 1.91468 1.96436 1.92391 1.89790 1.97825 1.96306 1.82574 1.79211 1.96382 1.94554 1.96030 1.88360 1.88384 1.88845 1.94652 1.89941 1.78655 1.93098 1.88443 1.94462 1.99202 1.92016 2.16166 2.08458 2.03683 2.12451 2.02223 2.13644 2.13618 2.06846 2.07852 2.06836 2.10330 2.11153 2.07083 2.10312 2.10923 1.92753 2.14292 2.21264 2.07523 2.09023 2.11772 2.00443 2.12454 2.15416 -0.25284 -2.36852 1.87555 0.61162 -1.46214 2.71892 -3.03168 -0.01009 1.58774 -2.61531 -0.56517 -1.41007 0.67007 2.72021 0.01556 -3.14012 3.02817 -0.12751 0.00164 -3.12931 -0.01347 -3.14028 0.00729 3.13804 -0.20865 -2.32812 1.83898 1.79268 -0.32679 -2.44287 -2.30148 1.86224 -0.25384 1.10256 -0.97474 -3.06324 -0.90175 -2.97904 1.21564 -3.12856 1.07733 -1.01117 -3.03010 0.12853 -0.98505 2.17358 1.25719 -1.86737 2.68212 0.55991 -1.53384 -1.48108 2.67989 0.58615 0.64103 -1.48118 2.70826 -2.85043 -0.78631 1.40158 -0.71790 1.34622 -2.74907 1.38847 -2.83059 -0.64271 0.01750 -3.12920 -3.14070 -0.00421 3.13177 -0.01606 0.00601 3.14137 3.13781 -0.00160 0.00104 -3.13837 -0.00457 3.13701 -3.13989 0.00169 -3.14010 0.00061 -0.00070 3.14000 -3.14139 0.00110 0.00021 -3.14048 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00004 0.00005 0.00005 0.00001 0.00001 0.00002 0.00003 0.00000 0.00006 0.00003 -0.00003 0.00001 -0.00004 -0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 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-0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00004 0.00005 0.00005 0.00001 0.00001 0.00002 0.00003 0.00000 0.00006 0.00003 -0.00003 0.00001 -0.00004 -0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 3.74787 3.34310 3.33012 2.73311 2.70911 2.57809 2.74939 2.54059 2.49663 2.50767 2.57539 2.94867 2.91931 2.89708 2.88258 2.05254 2.05895 2.87246 2.05509 2.05953 2.05348 2.07058 2.05813 2.64858 2.64340 2.63069 2.62832 2.04278 2.62335 2.04321 2.62332 2.04505 2.03606 2.03878 1.91969 2.13210 1.90965 2.23413 1.79128 1.79177 1.83605 1.83095 1.91818 1.99975 1.97240 1.89923 1.79620 1.96512 1.91467 1.96436 1.92390 1.89790 1.97825 1.96307 1.82575 1.79211 1.96382 1.94553 1.96029 1.88361 1.88383 1.88845 1.94652 1.89941 1.78655 1.93098 1.88443 1.94462 1.99202 1.92016 2.16166 2.08458 2.03683 2.12451 2.02223 2.13644 2.13618 2.06846 2.07853 2.06835 2.10330 2.11153 2.07083 2.10313 2.10923 1.92753 2.14292 2.21264 2.07523 2.09023 2.11773 2.00442 2.12454 2.15417 -0.25286 -2.36854 1.87554 0.61163 -1.46213 2.71893 -3.03171 -0.01009 1.58778 -2.61527 -0.56511 -1.41006 0.67008 2.72024 0.01558 -3.14012 3.02823 -0.12748 0.00161 -3.12930 -0.01351 -3.14030 0.00733 3.13804 -0.20863 -2.32810 1.83899 1.79270 -0.32677 -2.44286 -2.30146 1.86225 -0.25384 1.10256 -0.97475 -3.06327 -0.90175 -2.97905 1.21561 -3.12856 1.07732 -1.01120 -3.03009 0.12852 -0.98504 2.17358 1.25720 -1.86737 2.68212 0.55990 -1.53383 -1.48108 2.67989 0.58616 0.64103 -1.48119 2.70827 -2.85043 -0.78631 1.40158 -0.71790 1.34622 -2.74907 1.38846 -2.83061 -0.64272 0.01749 -3.12921 -3.14070 -0.00421 3.13178 -0.01606 0.00601 3.14136 3.13780 -0.00160 0.00104 -3.13837 -0.00457 3.13701 -3.13989 0.00170 -3.14010 0.00060 -0.00070 3.14000 -3.14139 0.00110 0.00021 -3.14048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000145 0.000021 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.136479e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 1.9833 1.7691 1.7622 1.4463 1.4336 1.3643 1.4549 1.3444 1.3212 1.327 1.3628 1.5604 1.5448 1.5331 1.5254 1.0862 1.0895 1.52 1.0875 1.0899 1.0867 1.0957 1.0891 1.4016 1.3988 1.3921 1.3908 1.081 1.3882 1.0812 1.3882 1.0822 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 32 109.9903 122.161 109.4148 128.0055 102.6324 102.6609 105.1981 104.9059 109.9039 114.5772 113.0097 108.8186 102.9145 112.593 109.703 112.5497 110.2318 108.7415 113.3454 112.4752 104.6072 102.6806 112.5186 111.4712 112.317 107.9223 107.9362 108.1999 111.5274 108.828 102.3619 110.6373 107.9698 111.4188 114.1345 110.0168 123.8538 119.4378 116.7017 121.7253 115.8654 122.4087 122.3943 118.5143 119.0904 118.5081 120.51 120.9818 118.65 120.5001 120.85 110.4394 122.7803 126.7747 118.9021 119.7614 121.3365 114.8454 121.7271 123.4245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -14.4868 -135.706 107.461 35.0433 -83.7746 155.7828 -173.7023 -0.5781 90.9706 -149.8465 -32.3818 -80.7908 38.3921 155.8568 0.8913 -179.9158 173.5014 -7.3057 0.094 -179.2963 -0.772 -179.9248 0.4176 179.7963 -11.9548 -133.3913 105.366 102.7129 -18.7236 -139.9663 -131.865 106.6984 -14.5442 63.1719 -55.8483 -175.511 -51.6662 -170.6864 69.6509 -179.2531 61.7267 -57.936 -173.6119 7.364 -56.4392 124.5367 72.0314 -106.9927 153.6743 32.0805 -87.8823 -84.8597 153.5465 33.5837 36.7284 -84.8654 155.1718 -163.3175 -45.052 80.3047 -41.1326 77.1329 -157.5104 79.5534 -162.1811 -36.8243 1.0024 -179.29 -179.9489 -0.2414 179.4374 -0.9201 0.3446 179.9871 179.783 -0.0918 0.0594 -179.8154 -0.262 179.7376 -179.9026 0.097 -179.9145 0.0347 -0.0403 179.9089 -179.9881 0.0631 0.0123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2253.1540249758 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 -0.0444371853 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.793467 0.000000 8.952403 5.387923 0.000000 4.113296 4.620165 6.699651 0.000000 5.159559 4.462878 8.199916 2.857381 0.000000 5.120538 4.557522 9.009411 3.912529 1.364274 0.000000 5.597092 6.528726 10.263622 4.133798 2.194182 2.261822 0.000000 4.203477 3.194370 6.100549 1.446296 2.492040 3.330550 4.340955 0.000000 2.942438 3.178101 6.889347 2.389514 2.999682 3.243708 4.495835 1.560370 0.000000 1.983290 4.703419 7.959551 2.301902 3.298308 3.573236 4.072344 2.413607 1.525391 0.000000 5.305635 3.426047 6.760005 2.372289 1.454913 2.468024 3.605961 1.544836 2.612744 3.402148 0.000000 2.923845 5.241157 7.422546 1.433599 3.679815 4.420343 4.487142 2.358944 2.378084 1.520036 3.516990 0.000000 5.125839 2.775201 4.568284 2.439624 3.813236 4.647369 5.799109 1.533064 2.579759 3.640719 2.502942 3.331908 0.000000 5.794647 1.769088 4.010757 3.771614 4.559833 5.131438 6.678114 2.590106 3.180827 4.538154 3.217317 4.543549 1.401569 0.000000 5.792023 4.043595 4.018465 2.721661 4.736300 5.764091 6.551200 2.532773 3.679989 4.388212 3.472140 3.595790 1.398826 2.383912 0.000000 6.904044 2.686337 2.719789 4.878653 5.874389 6.489215 8.007995 3.873603 4.494649 5.791400 4.474964 5.636312 2.448218 1.392101 2.777229 0.000000 6.899312 4.542007 2.731511 4.106511 6.013461 7.006662 7.899755 3.833106 4.864005 5.670629 4.663355 4.890096 2.444543 2.774847 1.390845 2.420473 0.000000 5.436407 5.743903 9.052503 3.054353 1.344421 2.210900 1.327000 3.303507 3.843432 3.623126 2.516550 3.734010 4.674204 5.639655 5.330028 6.914382 6.659323 0.000000 7.377923 3.986826 1.762217 4.990340 6.478027 7.297946 8.527827 4.338368 5.175985 6.251934 5.053835 5.758757 2.806089 2.389522 2.390187 1.388215 1.388200 7.335118 0.000000 5.366408 5.851467 10.170762 4.485442 2.096441 1.321158 1.362838 4.272966 4.119611 3.981308 3.496998 4.794302 5.709489 6.345628 6.701811 7.713277 8.012180 2.100244 8.436780 0.000000 3.381686 2.946139 7.446587 3.229735 2.823443 2.631121 4.301728 2.217367 1.086155 2.185697 2.678827 3.323756 3.232710 3.516987 4.497697 4.868600 5.627041 3.852021 5.759608 3.614908 0.000000 2.933049 2.986561 6.366574 3.013393 4.043416 4.255043 5.580814 2.183627 1.089547 2.159497 3.440740 2.823469 2.574252 2.907150 3.597345 4.052988 4.578548 4.910799 4.746471 5.169759 1.768419 0.000000 2.490779 5.218110 8.817178 2.724331 2.863257 2.959814 3.146883 2.907988 2.186352 1.087508 3.432668 2.168716 4.340981 5.238067 5.139772 6.562130 6.480760 2.971843 7.076706 3.076487 2.428689 3.048735 0.000000 6.116212 4.109153 6.581016 2.548703 2.068926 3.288324 3.958354 2.150821 3.522403 4.162213 1.089857 3.912488 2.723529 3.553126 3.307389 4.608753 4.418565 2.707396 4.950448 4.140589 3.738664 4.271542 4.201185 0.000000 5.814898 2.738470 6.616818 3.339790 2.066726 2.591344 4.233855 2.190738 2.959596 4.060133 1.086657 4.398045 2.741258 2.952334 3.895131 4.170878 4.893238 3.322716 4.985893 3.821310 2.721003 3.634146 4.117856 1.770036 0.000000 2.988534 5.350752 6.914801 2.088786 4.622419 5.348067 5.577426 2.819940 2.768421 2.174281 4.214346 1.095703 3.325850 4.463154 3.354419 5.370707 4.474402 4.787389 5.355015 5.823371 3.824166 2.788262 3.066667 4.567085 4.997431 0.000000 3.339252 6.271242 8.286172 2.050558 4.056985 4.827076 4.360194 3.258034 3.350638 2.202382 4.161109 1.089117 4.284967 5.561187 4.380772 6.633084 5.661991 3.735193 6.654726 4.924538 4.186301 3.876067 2.446931 4.418823 5.139881 1.789888 0.000000 5.679192 4.909652 4.867884 2.284706 4.685692 5.831066 6.237134 2.696066 3.892619 4.230907 3.628186 3.128763 2.137513 3.365106 1.080991 3.858210 2.136576 5.008438 3.368185 6.594173 4.805184 3.972089 4.914664 3.336889 4.303432 2.930047 3.705342 0.000000 7.567508 2.792018 2.863487 5.858704 6.582061 7.047390 8.745237 4.741933 5.188076 6.573933 5.220991 6.575338 3.423485 2.152972 3.858432 1.081219 3.402184 7.711870 2.154407 8.322039 5.400561 4.680965 7.324327 5.421524 4.731877 6.311572 7.601716 4.939418 0.000000 7.562134 5.624054 2.881201 4.693182 6.803613 7.880466 8.570973 4.685310 5.751529 6.386623 5.508004 5.414043 3.420631 3.857030 2.152546 3.402219 1.082194 7.304649 2.153829 8.811598 6.582594 5.476277 7.196970 5.134486 5.834277 4.918112 6.050799 2.465699 4.298700 0.000000 5.838177 6.216228 8.871823 2.864970 2.129992 3.236927 2.152606 3.475643 4.302481 3.989308 2.836811 3.670771 4.689917 5.809469 5.066036 6.982143 6.366280 1.077438 7.201206 3.156625 4.539224 5.299159 3.498265 2.648712 3.786185 4.669485 3.509710 4.571395 7.865194 6.876969 0.000000 5.728050 6.481291 11.074906 5.465747 3.136841 2.099656 2.154327 5.204767 4.828359 4.641041 4.485526 5.622001 6.631720 7.169409 7.685389 8.543682 8.986429 3.142002 9.347620 1.078875 4.188175 5.817136 3.684483 5.180693 4.680465 6.626726 5.724801 7.609069 9.082282 9.814108 4.169773 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:2.6886,2.7343,.3281;-1.4545,-.7265,2.4309;-5.9322,.4148,-.3399;.6055,-.1958,-1.6704;1.7958,-2.3221,-.1782;2.5448,-2.3448,.9619;3.8624,-2.6083,-.8575;.0984,-.5057,-.3519;.8899,.424,.6197;2.0077,.9683,-.2642;.3739,-2.0142,-.1646;1.3509,1.0282,-1.6337;-1.4157,-.2701,-.3063;-2.1843,-.3555,.8626;-2.1006,.0304,-1.4884;-3.5611,-.1495,.867;-3.4746,.2441,-1.5197;2.6009,-2.4688,-1.2448;-4.1901,.1498,-.3338;3.7699,-2.5192,.4992;1.2673,-.1059,1.4895;.2466,1.2362,.9565;2.8842,.3246,-.2709;-.0933,-2.5506,-.9904;-.0393,-2.3819,.7708;.6809,1.8911,-1.7187;2.0539,1.0187,-2.4655;-1.5362,.1036,-2.4074;-4.1238,-.2201,1.7875;-3.9728,.479,-2.4513;2.2318,-2.4803,-2.257;4.6203,-2.5938,1.159; 0.3201095 0.1351949 0.1148426 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= 2.27D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 7.75D-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= 562 562 562 562 562 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.91741731260 -4236.91741731252 0.000000000076 -4236.91741731 2 4.228535029650e+03 -1.457278409980e+04 3.854218202125e+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. 9873 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 4.34D-14 1.01D-09 XBig12= 2.55D+02 5.45D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.34D-14 1.01D-09 XBig12= 4.29D+01 7.38D-01. 96 vectors produced by pass 2 Test12= 4.34D-14 1.01D-09 XBig12= 3.52D-01 5.28D-02. 96 vectors produced by pass 3 Test12= 4.34D-14 1.01D-09 XBig12= 3.05D-03 4.53D-03. 96 vectors produced by pass 4 Test12= 4.34D-14 1.01D-09 XBig12= 1.04D-05 2.42D-04. 96 vectors produced by pass 5 Test12= 4.34D-14 1.01D-09 XBig12= 2.12D-08 1.12D-05. 50 vectors produced by pass 6 Test12= 4.34D-14 1.01D-09 XBig12= 3.14D-11 4.67D-07. 3 vectors produced by pass 7 Test12= 4.34D-14 1.01D-09 XBig12= 3.95D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 629 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.166 -11.302 231.675 9.689 -7.666 306.638 378.551 -10.919 250.840 9.168 -6.847 346.655 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT92637.200S Sun Jul 4 04:03:00 2021 -482.82336 -101.56561 -101.56423 -62.47628 -56.29650 -56.29278 -56.29274 -19.14598 -14.40751 -14.34793 -14.31638 -10.26365 -10.25608 -10.25092 -10.24300 -10.23585 -10.22816 -10.22557 -10.22403 -10.21014 -10.20164 -10.19418 -10.19298 -10.18542 -9.48057 -9.47879 -8.68583 -7.24507 -7.24331 -7.23545 -7.23500 -7.23370 -7.23330 -6.51674 -6.50452 -6.50439 -2.62769 -2.62426 -2.62415 -2.61446 -2.61445 -1.09065 -1.06353 -0.91949 -0.91458 -0.88410 -0.85573 -0.83992 -0.83348 -0.80168 -0.76068 -0.74754 -0.73963 -0.70740 -0.64024 -0.63711 -0.62716 -0.60815 -0.60055 -0.58352 -0.54109 -0.53208 -0.52545 -0.50495 -0.48691 -0.48517 -0.46892 -0.46263 -0.45612 -0.44666 -0.44006 -0.42978 -0.42440 -0.41867 -0.41290 -0.40418 -0.38661 -0.38201 -0.37337 -0.36255 -0.35524 -0.34957 -0.34359 -0.33193 -0.33032 -0.32467 -0.30706 -0.29826 -0.28858 -0.28655 -0.28146 -0.27854 -0.27007 -0.25694 -0.03830 -0.03682 -0.02446 -0.01353 -0.00908 0.00205 0.00897 0.01485 0.01923 0.02365 0.02653 0.03399 0.03661 0.04099 0.04343 0.04549 0.05094 0.05723 0.05861 0.06144 0.06428 0.06892 0.07249 0.07421 0.07754 0.08006 0.08515 0.09057 0.09813 0.10232 0.10368 0.10380 0.10543 0.11114 0.11513 0.11938 0.12439 0.12654 0.12812 0.13029 0.13395 0.13694 0.14357 0.14658 0.14821 0.15209 0.15515 0.16129 0.16434 0.17240 0.17565 0.17887 0.18048 0.18180 0.18415 0.18793 0.18909 0.19231 0.19756 0.19886 0.20297 0.20667 0.21074 0.21338 0.21844 0.21994 0.22280 0.22484 0.22583 0.22949 0.23106 0.23850 0.23972 0.24308 0.24616 0.24832 0.25016 0.25275 0.25646 0.25939 0.26473 0.26608 0.27200 0.27428 0.27833 0.28212 0.28367 0.29009 0.29482 0.29658 0.30518 0.30920 0.31510 0.31910 0.32305 0.32509 0.33148 0.33691 0.34154 0.34665 0.35322 0.35423 0.36578 0.36852 0.38156 0.39185 0.39653 0.40481 0.41144 0.41693 0.42213 0.42585 0.42825 0.43615 0.44459 0.44717 0.45629 0.46133 0.46556 0.46662 0.47670 0.48725 0.49550 0.50210 0.51029 0.51561 0.52117 0.53058 0.54022 0.54444 0.55576 0.56404 0.57490 0.58182 0.58637 0.58915 0.59737 0.59956 0.60709 0.61425 0.62132 0.62551 0.63065 0.63338 0.64381 0.64570 0.65713 0.65936 0.66755 0.67284 0.67957 0.68173 0.68865 0.69690 0.70064 0.70557 0.71257 0.71410 0.72191 0.72499 0.72962 0.73341 0.73950 0.74919 0.75705 0.76111 0.76846 0.78363 0.79531 0.79998 0.80977 0.82184 0.83622 0.84407 0.84664 0.85085 0.85970 0.86218 0.86486 0.86731 0.87799 0.88418 0.88929 0.89730 0.90144 0.90285 0.91019 0.91439 0.92158 0.92950 0.93440 0.94473 0.95013 0.95755 0.96484 0.96973 0.97583 0.98312 0.99219 1.00485 1.00822 1.01008 1.03930 1.05277 1.06244 1.07162 1.08181 1.09403 1.10135 1.11265 1.11982 1.12704 1.15763 1.16377 1.18793 1.20076 1.20441 1.21112 1.22313 1.24183 1.25425 1.26435 1.27730 1.29630 1.30626 1.31870 1.32195 1.33478 1.34323 1.35686 1.36232 1.37173 1.40264 1.42156 1.44042 1.44639 1.46328 1.48515 1.49940 1.50669 1.52482 1.53021 1.54087 1.54531 1.55888 1.57087 1.58059 1.59543 1.59938 1.60776 1.61835 1.62165 1.63285 1.65802 1.67158 1.68098 1.69349 1.70605 1.70858 1.71789 1.72676 1.73494 1.74065 1.74850 1.75305 1.76404 1.77059 1.78538 1.79970 1.80339 1.82108 1.82622 1.84084 1.86157 1.86558 1.87442 1.88201 1.89933 1.90484 1.92123 1.93243 1.94438 1.95734 1.97581 1.98696 1.99296 2.00059 2.01732 2.02032 2.04663 2.05643 2.06352 2.08179 2.08389 2.10330 2.11350 2.13145 2.14459 2.14710 2.17709 2.19882 2.23224 2.23650 2.25184 2.25357 2.27420 2.27574 2.28451 2.30250 2.30960 2.31271 2.32091 2.33820 2.35460 2.36916 2.39581 2.40212 2.41302 2.42603 2.44423 2.46018 2.46903 2.48837 2.52265 2.52559 2.54024 2.54447 2.55127 2.56719 2.58269 2.59567 2.60678 2.61656 2.62841 2.65536 2.66159 2.68197 2.68891 2.69774 2.72112 2.72726 2.73985 2.75736 2.76692 2.78278 2.78349 2.79488 2.80015 2.82375 2.82865 2.83234 2.84201 2.84786 2.85518 2.87934 2.88852 2.90246 2.91048 2.91465 2.92034 2.94119 2.96765 2.98813 3.00971 3.02862 3.06677 3.07092 3.09250 3.12339 3.12945 3.14145 3.14605 3.17720 3.19938 3.21040 3.22663 3.25288 3.29321 3.31635 3.36001 3.38489 3.42802 3.52581 3.52795 3.55274 3.57161 3.67293 3.67962 3.68744 3.77868 3.80755 3.80920 3.81611 3.85635 3.86107 3.88724 3.94790 3.99883 4.05107 4.07621 4.10509 4.11525 4.14674 4.16847 4.17828 4.18860 4.20355 4.30481 4.34193 4.36601 4.40407 4.46483 4.58137 4.64569 4.81059 4.82762 5.09614 5.24338 5.43281 5.45364 5.66386 6.77413 7.60951 7.62180 7.74734 9.76997 9.84122 23.48021 23.78007 23.80303 23.87126 23.88749 23.90140 23.92934 23.94290 23.95350 23.97611 24.03507 24.06903 24.15537 25.82632 25.93765 26.10891 26.34510 26.58398 26.74644 35.48652 35.53845 35.67779 48.03518 49.99021 215.76100 215.84746 289.80707 289.81859 289.964081020 .84913 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 -0.119395 0.262105 0.387436 -0.107281 0.201053 -0.227631 -0.253037 0.473008 -0.436051 -0.266897 -0.981938 -0.387904 0.317979 -0.428938 -0.393922 -0.143971 -0.872645 -0.057847 0.599614 -0.046527 0.234070 0.213123 0.241505 0.229551 0.214021 0.194992 0.211505 0.179445 0.197844 0.187953 0.198439 0.180343 -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 -0.119395 0.262105 0.387436 -0.107281 0.201053 -0.227631 -0.253037 0.473008 0.011141 -0.025392 -0.538366 0.018593 0.317979 -0.428938 -0.214477 0.053873 -0.684693 0.140592 0.599614 0.133815 -0.00000 -1.25168297e+00 -7.83830819e-02 -1.02747082e+00 3.63166477e+02 -1.13023313e+01 2.31674506e+02 9.68880260e+00 -7.66592850e+00 3.06638068e+02 -5.1557 -0.0023 0.0045 0.0056 7.2602 9.4697 27.9357 38.9666 50.3360 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 27.6916 38.9153 50.2665 63.5330 84.4945 102.4783 126.5255 134.6812 169.5093 175.4200 195.1010 214.4444 233.7358 253.8801 304.0225 329.3030 348.6368 379.7299 399.7463 410.8316 455.1734 469.6941 494.8216 523.5880 571.6158 610.6805 665.5800 670.6461 688.9800 709.4950 733.5824 751.8122 783.5955 792.0635 843.1975 865.6236 883.0923 884.5298 898.9074 907.2903 919.1391 953.9906 973.7520 986.0689 1006.0148 1031.0958 1038.7767 1064.8899 1091.5668 1102.5808 1116.8017 1127.5117 1136.3954 1166.5849 1212.1254 1218.9662 1234.4280 1242.9231 1257.3556 1282.7856 1287.8835 1292.1944 1306.0471 1317.1922 1335.8713 1356.1487 1384.8726 1392.5260 1402.9839 1406.9996 1463.8566 1481.9839 1487.6143 1490.7822 1506.4217 1537.2697 1589.9079 1618.7624 3028.8767 3090.3614 3104.0057 3125.5468 3138.9040 3160.3930 3170.1301 3204.5870 3217.1974 3218.9480 3262.1549 3281.0838 15.7368 6.8808 10.3990 7.5362 6.5437 7.9802 3.0187 7.5313 6.1506 6.1546 11.4846 8.7787 9.0836 4.1354 7.2287 5.7352 6.8954 4.8491 6.9796 2.2625 3.0187 2.3448 6.1357 5.8080 4.5041 3.8198 3.6037 7.0029 3.6438 6.0664 4.6661 4.9275 4.7122 6.6016 1.4579 1.9625 1.4587 1.4926 2.4245 1.4232 6.9134 2.5210 2.4176 1.3679 3.1292 4.4542 7.9638 4.2623 2.6931 3.1811 2.4484 2.0471 2.4853 1.4113 2.1709 2.2574 1.7454 1.6703 1.3604 1.3802 2.0302 1.7426 4.2896 1.3391 2.8992 1.2317 1.4266 2.0019 1.4016 2.6176 1.3591 2.1830 1.1469 2.2950 1.0934 3.4743 7.6549 6.5845 1.0675 1.0651 1.0629 1.0945 1.0927 1.1025 1.1047 1.0904 1.0934 1.0941 1.0957 1.0989 0.0071 0.0061 0.0155 0.0179 0.0275 0.0494 0.0285 0.0805 0.1041 0.1116 0.2576 0.2379 0.2924 0.1570 0.3937 0.3664 0.4938 0.4120 0.6571 0.2250 0.3685 0.3048 0.8851 0.9381 0.8671 0.8393 0.9406 1.8557 1.0191 1.7992 1.4795 1.6409 1.7047 2.4402 0.6107 0.8664 0.6702 0.6880 1.1542 0.6902 3.4412 1.3518 1.3506 0.7837 1.8659 2.7901 5.0631 2.8478 1.8906 2.2785 1.7993 1.5333 1.8910 1.1316 1.8792 1.9763 1.5670 1.5203 1.2672 1.3381 1.9840 1.7143 4.3111 1.3689 3.0483 1.3346 1.6120 2.2872 1.6255 3.0531 1.7160 2.8248 1.4954 3.0051 1.4620 4.8374 11.4007 10.1657 5.7698 5.9935 6.0340 6.2996 6.3431 6.4879 6.5414 6.5973 6.6680 6.6791 6.8696 6.9702 0.3736 2.5273 0.1970 1.5339 1.0139 0.4306 1.7206 0.9915 2.9235 4.3087 0.8812 3.6901 0.7265 2.2031 4.7360 6.7951 6.9015 5.9374 12.0525 1.2766 8.8792 12.8842 39.3549 13.3404 12.2054 8.5794 39.3554 9.9416 31.0165 2.3080 10.1881 72.7225 49.5539 134.9023 49.8229 3.1308 30.5825 23.8766 20.4221 11.9833 9.9848 1.3889 26.8504 0.5182 6.3054 66.1942 264.8159 6.9366 15.6030 20.5211 56.5185 88.5231 14.7406 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -4236.9174173 4.608E-9 4.109E-6 0.2370939 0.2546807 -4236.6627366 -4236.6617924 -4236.7285222 -12.8811546,2.7421217,10.1390329,-1.0622734,-2.0890542,1.5659467 C01 [X(C13H12Br1Cl2N3O1)] 1.1159554 0.2891032 -1.1400058 -0.2225245 -0.0192553 0.0042417 -0.1389405 -0.6373425 0.2255951 0.0592402 0.2267664 -0.3346377 -0.3472745 0.0852059 0.3382427 0.0999365 -0.1634699 -0.2220564 0.3522486 -0.216794 -0.8699015 -1.1551512 -0.2170471 0.1105094 -0.213421 -0.1437689 0.0013032 0.0823073 -0.0032577 -0.1498751 -0.810361 -0.3506456 0.0776002 -0.2661477 -1.4862471 -0.0190499 -0.0868159 -0.1305407 -0.8929345 -0.9842442 -0.0904162 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0.0591089 0.0610858 0.0229451 -0.0722593 -0.10134 -0.054638 0.013055 -0.0354854 -0.066394 -0.0536617 -0.0176831 0.1520564 -0.0060724 -0.0191309 -0.0130902 0.1545499 -0.057677 -0.029726 -0.0683581 0.0553057 0.1033693 -0.0348776 -0.0224573 -0.0323011 0.1743265 -0.0487131 -0.0261525 -0.0501308 0.0875554 0.0692448 -0.0026283 0.079576 -0.007158 0.180792 -0.0361564 0.068728 -0.0386366 0.0559182 0.1219315 -0.0205334 0.016497 -0.0114524 0.2037793 -0.0096578 0.0434197 -0.0095937 0.1011467 0.0658515 -0.0172353 0.0612398 -0.0263996 0.1884096 -0.0115496 0.0520185 -0.006742 0.0587616 353.5400753|31.7329234|244.5829615|-19.9040855|15.9381958|303.356014 0.000003949 0.000003125 0.000009864 -0.000003496 0.000009180 -0.000001369 0.000001306 0.000006623 -0.000000268 0.000001105 -0.000003733 -0.000000288 -0.000004477 -0.000003261 -0.000001666 0.000000772 0.000001192 -0.000009396 -0.000001096 0.000000007 -0.000004189 -0.000002400 -0.000000298 0.000003177 0.000000022 0.000004829 0.000001881 0.000001911 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;4;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nBr0Cl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5733,-3.2777,1.0344;1.1306,1.7418,2.0625;5.6491,1.657,-.871;-.714,-.2873,-1.6559;-2.5404,1.5622,-.4691;-3.2192,1.5605,.7143;-4.5915,.9802,-.9874;-.3154,.4399,-.4709;-.7014,-.4845,.7254;-1.5768,-1.5463,.0673;-1.1017,1.768,-.5364;-.977,-1.6571,-1.325;1.1848,.75,-.5289;1.9036,1.3299,.5255;1.9009,.4664,-1.6966;3.2638,1.6119,.4349;3.2603,.7331,-1.8203;-3.3727,1.2037,-1.4622;3.9266,1.3064,-.7459;-4.4384,1.2076,.3475;-1.2192,.0507,1.5162;.1962,-.9411,1.1413;-2.6242,-1.2564,.0275;-.876,2.2507,-1.4871;-.8213,2.4377,.2721;-.0475,-2.2373,-1.3152;-1.6592,-2.0585,-2.0731;1.3753,.0186,-2.5283;3.7888,2.0571,1.2688;3.7851,.4972,-2.7369;-3.058,1.1332,-2.4903;-5.2427,1.1206,1.0613; Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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:-1.5733,-3.2777,1.0344;1.1306,1.7418,2.0625;5.6491,1.657,-.871;-.714,-.2873,-1.6559;-2.5404,1.5622,-.4691;-3.2192,1.5605,.7143;-4.5915,.9802,-.9874;-.3154,.4399,-.4709;-.7014,-.4845,.7254;-1.5768,-1.5463,.0673;-1.1017,1.768,-.5364;-.977,-1.6571,-1.325;1.1848,.75,-.5289;1.9036,1.3299,.5255;1.9009,.4664,-1.6966;3.2638,1.6119,.4349;3.2603,.7331,-1.8203;-3.3727,1.2037,-1.4622;3.9266,1.3064,-.7459;-4.4384,1.2076,.3475;-1.2192,.0507,1.5162;.1962,-.9411,1.1413;-2.6242,-1.2564,.0275;-.876,2.2507,-1.4871;-.8213,2.4377,.2721;-.0475,-2.2373,-1.3152;-1.6592,-2.0585,-2.0731;1.3753,.0186,-2.5283;3.7888,2.0571,1.2688;3.7851,.4972,-2.7369;-3.058,1.1332,-2.4903;-5.2427,1.1206,1.0613; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/water/CON #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_trans 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 2253.1540249758 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 -0.0444371853 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.793467 0.000000 8.952403 5.387923 0.000000 4.113296 4.620165 6.699651 0.000000 5.159559 4.462878 8.199916 2.857381 0.000000 5.120538 4.557522 9.009411 3.912529 1.364274 0.000000 5.597092 6.528726 10.263622 4.133798 2.194182 2.261822 0.000000 4.203477 3.194370 6.100549 1.446296 2.492040 3.330550 4.340955 0.000000 2.942438 3.178101 6.889347 2.389514 2.999682 3.243708 4.495835 1.560370 0.000000 1.983290 4.703419 7.959551 2.301902 3.298308 3.573236 4.072344 2.413607 1.525391 0.000000 5.305635 3.426047 6.760005 2.372289 1.454913 2.468024 3.605961 1.544836 2.612744 3.402148 0.000000 2.923845 5.241157 7.422546 1.433599 3.679815 4.420343 4.487142 2.358944 2.378084 1.520036 3.516990 0.000000 5.125839 2.775201 4.568284 2.439624 3.813236 4.647369 5.799109 1.533064 2.579759 3.640719 2.502942 3.331908 0.000000 5.794647 1.769088 4.010757 3.771614 4.559833 5.131438 6.678114 2.590106 3.180827 4.538154 3.217317 4.543549 1.401569 0.000000 5.792023 4.043595 4.018465 2.721661 4.736300 5.764091 6.551200 2.532773 3.679989 4.388212 3.472140 3.595790 1.398826 2.383912 0.000000 6.904044 2.686337 2.719789 4.878653 5.874389 6.489215 8.007995 3.873603 4.494649 5.791400 4.474964 5.636312 2.448218 1.392101 2.777229 0.000000 6.899312 4.542007 2.731511 4.106511 6.013461 7.006662 7.899755 3.833106 4.864005 5.670629 4.663355 4.890096 2.444543 2.774847 1.390845 2.420473 0.000000 5.436407 5.743903 9.052503 3.054353 1.344421 2.210900 1.327000 3.303507 3.843432 3.623126 2.516550 3.734010 4.674204 5.639655 5.330028 6.914382 6.659323 0.000000 7.377923 3.986826 1.762217 4.990340 6.478027 7.297946 8.527827 4.338368 5.175985 6.251934 5.053835 5.758757 2.806089 2.389522 2.390187 1.388215 1.388200 7.335118 0.000000 5.366408 5.851467 10.170762 4.485442 2.096441 1.321158 1.362838 4.272966 4.119611 3.981308 3.496998 4.794302 5.709489 6.345628 6.701811 7.713277 8.012180 2.100244 8.436780 0.000000 3.381686 2.946139 7.446587 3.229735 2.823443 2.631121 4.301728 2.217367 1.086155 2.185697 2.678827 3.323756 3.232710 3.516987 4.497697 4.868600 5.627041 3.852021 5.759608 3.614908 0.000000 2.933049 2.986561 6.366574 3.013393 4.043416 4.255043 5.580814 2.183627 1.089547 2.159497 3.440740 2.823469 2.574252 2.907150 3.597345 4.052988 4.578548 4.910799 4.746471 5.169759 1.768419 0.000000 2.490779 5.218110 8.817178 2.724331 2.863257 2.959814 3.146883 2.907988 2.186352 1.087508 3.432668 2.168716 4.340981 5.238067 5.139772 6.562130 6.480760 2.971843 7.076706 3.076487 2.428689 3.048735 0.000000 6.116212 4.109153 6.581016 2.548703 2.068926 3.288324 3.958354 2.150821 3.522403 4.162213 1.089857 3.912488 2.723529 3.553126 3.307389 4.608753 4.418565 2.707396 4.950448 4.140589 3.738664 4.271542 4.201185 0.000000 5.814898 2.738470 6.616818 3.339790 2.066726 2.591344 4.233855 2.190738 2.959596 4.060133 1.086657 4.398045 2.741258 2.952334 3.895131 4.170878 4.893238 3.322716 4.985893 3.821310 2.721003 3.634146 4.117856 1.770036 0.000000 2.988534 5.350752 6.914801 2.088786 4.622419 5.348067 5.577426 2.819940 2.768421 2.174281 4.214346 1.095703 3.325850 4.463154 3.354419 5.370707 4.474402 4.787389 5.355015 5.823371 3.824166 2.788262 3.066667 4.567085 4.997431 0.000000 3.339252 6.271242 8.286172 2.050558 4.056985 4.827076 4.360194 3.258034 3.350638 2.202382 4.161109 1.089117 4.284967 5.561187 4.380772 6.633084 5.661991 3.735193 6.654726 4.924538 4.186301 3.876067 2.446931 4.418823 5.139881 1.789888 0.000000 5.679192 4.909652 4.867884 2.284706 4.685692 5.831066 6.237134 2.696066 3.892619 4.230907 3.628186 3.128763 2.137513 3.365106 1.080991 3.858210 2.136576 5.008438 3.368185 6.594173 4.805184 3.972089 4.914664 3.336889 4.303432 2.930047 3.705342 0.000000 7.567508 2.792018 2.863487 5.858704 6.582061 7.047390 8.745237 4.741933 5.188076 6.573933 5.220991 6.575338 3.423485 2.152972 3.858432 1.081219 3.402184 7.711870 2.154407 8.322039 5.400561 4.680965 7.324327 5.421524 4.731877 6.311572 7.601716 4.939418 0.000000 7.562134 5.624054 2.881201 4.693182 6.803613 7.880466 8.570973 4.685310 5.751529 6.386623 5.508004 5.414043 3.420631 3.857030 2.152546 3.402219 1.082194 7.304649 2.153829 8.811598 6.582594 5.476277 7.196970 5.134486 5.834277 4.918112 6.050799 2.465699 4.298700 0.000000 5.838177 6.216228 8.871823 2.864970 2.129992 3.236927 2.152606 3.475643 4.302481 3.989308 2.836811 3.670771 4.689917 5.809469 5.066036 6.982143 6.366280 1.077438 7.201206 3.156625 4.539224 5.299159 3.498265 2.648712 3.786185 4.669485 3.509710 4.571395 7.865194 6.876969 0.000000 5.728050 6.481291 11.074906 5.465747 3.136841 2.099656 2.154327 5.204767 4.828359 4.641041 4.485526 5.622001 6.631720 7.169409 7.685389 8.543682 8.986429 3.142002 9.347620 1.078875 4.188175 5.817136 3.684483 5.180693 4.680465 6.626726 5.724801 7.609069 9.082282 9.814108 4.169773 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:2.6886,2.7343,.3281;-1.4545,-.7265,2.4309;-5.9322,.4148,-.3399;.6055,-.1958,-1.6704;1.7958,-2.3221,-.1782;2.5448,-2.3448,.9619;3.8624,-2.6083,-.8575;.0984,-.5057,-.3519;.8899,.424,.6197;2.0077,.9683,-.2642;.3739,-2.0142,-.1646;1.3509,1.0282,-1.6337;-1.4157,-.2701,-.3063;-2.1843,-.3555,.8626;-2.1006,.0304,-1.4884;-3.5611,-.1495,.867;-3.4746,.2441,-1.5197;2.6009,-2.4688,-1.2448;-4.1901,.1498,-.3338;3.7699,-2.5192,.4992;1.2673,-.1059,1.4895;.2466,1.2362,.9565;2.8842,.3246,-.2709;-.0933,-2.5506,-.9904;-.0393,-2.3819,.7708;.6809,1.8911,-1.7187;2.0539,1.0187,-2.4655;-1.5362,.1036,-2.4074;-4.1238,-.2201,1.7875;-3.9728,.479,-2.4513;2.2318,-2.4803,-2.257;4.6203,-2.5938,1.159; 0.3201095 0.1351949 0.1148426 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= 2.27D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 7.75D-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= 562 562 562 562 562 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.91741731258 -4236.91741731 1 4.228535029066e+03 -1.457278409602e+04 3.854218198931e+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. PT1303.900S Sun Jul 4 04:04:40 2021 -482.82336 -101.56561 -101.56423 -62.47628 -56.29650 -56.29278 -56.29274 -19.14598 -14.40751 -14.34793 -14.31638 -10.26365 -10.25608 -10.25092 -10.24300 -10.23585 -10.22816 -10.22557 -10.22403 -10.21014 -10.20164 -10.19418 -10.19298 -10.18542 -9.48057 -9.47879 -8.68583 -7.24507 -7.24331 -7.23545 -7.23500 -7.23370 -7.23330 -6.51674 -6.50452 -6.50439 -2.62769 -2.62426 -2.62415 -2.61446 -2.61445 -1.09065 -1.06353 -0.91949 -0.91458 -0.88410 -0.85573 -0.83992 -0.83348 -0.80168 -0.76068 -0.74754 -0.73963 -0.70740 -0.64024 -0.63711 -0.62716 -0.60815 -0.60055 -0.58352 -0.54109 -0.53208 -0.52545 -0.50495 -0.48691 -0.48517 -0.46892 -0.46263 -0.45612 -0.44666 -0.44006 -0.42978 -0.42440 -0.41867 -0.41290 -0.40418 -0.38661 -0.38201 -0.37337 -0.36255 -0.35524 -0.34957 -0.34359 -0.33193 -0.33032 -0.32467 -0.30706 -0.29826 -0.28858 -0.28655 -0.28146 -0.27854 -0.27007 -0.25694 -0.03830 -0.03682 -0.02446 -0.01353 -0.00908 0.00205 0.00897 0.01485 0.01923 0.02365 0.02653 0.03399 0.03661 0.04099 0.04343 0.04549 0.05094 0.05723 0.05861 0.06144 0.06428 0.06892 0.07249 0.07421 0.07754 0.08006 0.08515 0.09057 0.09813 0.10232 0.10368 0.10380 0.10543 0.11114 0.11513 0.11938 0.12439 0.12654 0.12812 0.13029 0.13395 0.13694 0.14357 0.14658 0.14821 0.15209 0.15515 0.16129 0.16434 0.17240 0.17565 0.17887 0.18048 0.18180 0.18415 0.18793 0.18909 0.19231 0.19756 0.19886 0.20297 0.20667 0.21074 0.21338 0.21844 0.21994 0.22280 0.22484 0.22583 0.22949 0.23106 0.23850 0.23972 0.24308 0.24616 0.24832 0.25016 0.25275 0.25646 0.25939 0.26473 0.26608 0.27200 0.27428 0.27833 0.28212 0.28367 0.29009 0.29482 0.29658 0.30518 0.30920 0.31510 0.31910 0.32305 0.32509 0.33148 0.33691 0.34154 0.34665 0.35322 0.35423 0.36578 0.36852 0.38156 0.39185 0.39653 0.40481 0.41144 0.41693 0.42213 0.42585 0.42825 0.43615 0.44459 0.44717 0.45629 0.46133 0.46556 0.46662 0.47670 0.48725 0.49550 0.50210 0.51029 0.51561 0.52117 0.53058 0.54022 0.54444 0.55576 0.56404 0.57490 0.58182 0.58637 0.58915 0.59737 0.59956 0.60709 0.61425 0.62132 0.62551 0.63065 0.63338 0.64381 0.64570 0.65713 0.65936 0.66755 0.67284 0.67957 0.68173 0.68865 0.69690 0.70064 0.70557 0.71257 0.71410 0.72191 0.72499 0.72962 0.73341 0.73950 0.74919 0.75705 0.76111 0.76846 0.78363 0.79531 0.79998 0.80977 0.82184 0.83622 0.84407 0.84664 0.85085 0.85970 0.86218 0.86486 0.86731 0.87799 0.88418 0.88929 0.89730 0.90144 0.90285 0.91019 0.91439 0.92158 0.92950 0.93440 0.94473 0.95013 0.95755 0.96484 0.96973 0.97583 0.98312 0.99219 1.00485 1.00822 1.01008 1.03930 1.05277 1.06244 1.07162 1.08181 1.09403 1.10135 1.11265 1.11982 1.12704 1.15763 1.16377 1.18793 1.20076 1.20441 1.21112 1.22313 1.24183 1.25425 1.26435 1.27730 1.29630 1.30626 1.31870 1.32195 1.33478 1.34323 1.35686 1.36232 1.37173 1.40264 1.42156 1.44042 1.44639 1.46328 1.48515 1.49940 1.50669 1.52482 1.53021 1.54087 1.54531 1.55888 1.57087 1.58059 1.59543 1.59938 1.60776 1.61835 1.62165 1.63285 1.65802 1.67158 1.68098 1.69349 1.70605 1.70858 1.71789 1.72676 1.73494 1.74065 1.74850 1.75305 1.76404 1.77059 1.78538 1.79970 1.80339 1.82108 1.82622 1.84084 1.86157 1.86558 1.87442 1.88201 1.89933 1.90484 1.92123 1.93243 1.94438 1.95734 1.97581 1.98696 1.99296 2.00059 2.01732 2.02032 2.04663 2.05643 2.06352 2.08179 2.08389 2.10330 2.11350 2.13145 2.14459 2.14710 2.17709 2.19882 2.23224 2.23650 2.25184 2.25357 2.27420 2.27574 2.28451 2.30250 2.30960 2.31271 2.32091 2.33820 2.35460 2.36916 2.39581 2.40212 2.41302 2.42603 2.44423 2.46018 2.46903 2.48837 2.52265 2.52559 2.54024 2.54447 2.55127 2.56719 2.58269 2.59567 2.60678 2.61656 2.62841 2.65536 2.66159 2.68197 2.68891 2.69774 2.72112 2.72726 2.73985 2.75736 2.76692 2.78278 2.78349 2.79488 2.80015 2.82375 2.82865 2.83234 2.84201 2.84786 2.85518 2.87934 2.88852 2.90246 2.91048 2.91465 2.92034 2.94119 2.96765 2.98813 3.00971 3.02862 3.06677 3.07092 3.09250 3.12339 3.12945 3.14145 3.14605 3.17720 3.19938 3.21040 3.22663 3.25288 3.29321 3.31635 3.36001 3.38489 3.42802 3.52581 3.52795 3.55274 3.57161 3.67293 3.67962 3.68744 3.77868 3.80755 3.80920 3.81611 3.85635 3.86107 3.88724 3.94790 3.99883 4.05107 4.07621 4.10509 4.11525 4.14674 4.16847 4.17828 4.18860 4.20355 4.30481 4.34193 4.36601 4.40407 4.46483 4.58137 4.64569 4.81059 4.82762 5.09614 5.24338 5.43281 5.45364 5.66386 6.77413 7.60951 7.62180 7.74734 9.76997 9.84122 23.48021 23.78007 23.80303 23.87126 23.88749 23.90140 23.92934 23.94290 23.95350 23.97611 24.03507 24.06903 24.15537 25.82632 25.93765 26.10891 26.34510 26.58398 26.74644 35.48652 35.53845 35.67779 48.03518 49.99021 215.76100 215.84746 289.80707 289.81859 289.964081020 .84913 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 -0.119395 0.262105 0.387436 -0.107281 0.201053 -0.227631 -0.253038 0.473008 -0.436051 -0.266897 -0.981938 -0.387904 0.317979 -0.428938 -0.393922 -0.143971 -0.872645 -0.057847 0.599614 -0.046527 0.234070 0.213123 0.241505 0.229551 0.214021 0.194992 0.211505 0.179445 0.197844 0.187953 0.198439 0.180343 0.00000 -3.1815 -0.1992 -2.6116 4.1209 -169.0523 -152.6677 -140.0312 6.1387 3.6320 -1.2843 -15.1353 1.2494 13.8859 6.1387 3.6320 -1.2843 59.9925 80.3284 -13.1670 -14.2063 53.0196 38.2090 8.1064 33.6766 -2.0024 -14.4358 -8289.2205 -2465.5220 -1224.2443 365.4105 184.4549 306.7731 36.3768 27.9308 23.8765 -1866.8789 -1438.2439 -615.6154 -118.3529 48.5861 79.4384 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-04T00:00:00.000 0 Wavefunction bromuconazole_trans CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9174173 RMSD=2.776e-09 Dipole=1.1159555,0.2891033,-1.140006 Quadrupole=-12.8811571,2.7421227,10.1390345,-1.0622739,-2.0890544,1.5659462 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -1.5733316508 -3.2777490332 1.0344207517 0 1.1305618685 1.7418454237 2.0624723575 0 5.6491083837 1.6569507522 -0.870997469 0 -0.7140130161 -0.2872603398 -1.6558867767 0 -2.5404063423 1.5622048258 -0.4691287886 0 -3.2192092236 1.5604845958 0.7142850978 0 -4.5915153537 0.980194065 -0.9874426793 0 -0.3154011521 0.439881381 -0.4709200771 0 -0.7013736104 -0.484514393 0.7254382481 0 -1.5767862524 -1.5462571023 0.0672791827 0 -1.101696957 1.7680266457 -0.5363985229 0 -0.9769665552 -1.6571407135 -1.3249961454 0 1.1848491704 0.7500037725 -0.528868145 0 1.9035652416 1.329862472 0.5254595932 0 1.9008937164 0.4664282491 -1.6965919268 0 3.2637860545 1.6119068325 0.4349348376 0 3.260320602 0.7330603979 -1.8203494899 0 -3.3726891051 1.2037173139 -1.4622354799 0 3.9266468852 1.3063934038 -0.7459204931 0 -4.4383892342 1.2075575519 0.3475421266 0 -1.2191517753 0.050657752 1.5161523382 0 0.1962227492 -0.9410804645 1.1413492377 0 -2.6242008942 -1.2564009779 0.0275402806 0 -0.8760441579 2.2506831927 -1.4871413497 0 -0.8212819254 2.4377019285 0.2721352691 0 -0.0475324138 -2.2373310265 -1.3152180014 0 -1.6591552757 -2.0585360118 -2.0731118981 0 1.3753027629 0.0185850726 -2.5282968096 0 3.7887623473 2.0570623322 1.2687640225 0 3.785093541 0.497178067 -2.7369278998 0 -3.0579534951 1.1332358224 -2.4902663886 0 -5.2427278376 1.1205881197 1.0612974095 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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:-1.5733,-3.2777,1.0344;1.1306,1.7418,2.0625;5.6491,1.657,-.871;-.714,-.2873,-1.6559;-2.5404,1.5622,-.4691;-3.2192,1.5605,.7143;-4.5915,.9802,-.9874;-.3154,.4399,-.4709;-.7014,-.4845,.7254;-1.5768,-1.5463,.0673;-1.1017,1.768,-.5364;-.977,-1.6571,-1.325;1.1848,.75,-.5289;1.9036,1.3299,.5255;1.9009,.4664,-1.6966;3.2638,1.6119,.4349;3.2603,.7331,-1.8203;-3.3727,1.2037,-1.4622;3.9266,1.3064,-.7459;-4.4384,1.2076,.3475;-1.2192,.0507,1.5162;.1962,-.9411,1.1413;-2.6242,-1.2564,.0275;-.876,2.2507,-1.4871;-.8213,2.4377,.2721;-.0475,-2.2373,-1.3152;-1.6592,-2.0585,-2.0731;1.3753,.0186,-2.5283;3.7888,2.0571,1.2688;3.7851,.4972,-2.7369;-3.058,1.1332,-2.4903;-5.2427,1.1206,1.0613; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/water/CON #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_trans 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 2253.1540249758 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 -0.0444371853 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.793467 0.000000 8.952403 5.387923 0.000000 4.113296 4.620165 6.699651 0.000000 5.159559 4.462878 8.199916 2.857381 0.000000 5.120538 4.557522 9.009411 3.912529 1.364274 0.000000 5.597092 6.528726 10.263622 4.133798 2.194182 2.261822 0.000000 4.203477 3.194370 6.100549 1.446296 2.492040 3.330550 4.340955 0.000000 2.942438 3.178101 6.889347 2.389514 2.999682 3.243708 4.495835 1.560370 0.000000 1.983290 4.703419 7.959551 2.301902 3.298308 3.573236 4.072344 2.413607 1.525391 0.000000 5.305635 3.426047 6.760005 2.372289 1.454913 2.468024 3.605961 1.544836 2.612744 3.402148 0.000000 2.923845 5.241157 7.422546 1.433599 3.679815 4.420343 4.487142 2.358944 2.378084 1.520036 3.516990 0.000000 5.125839 2.775201 4.568284 2.439624 3.813236 4.647369 5.799109 1.533064 2.579759 3.640719 2.502942 3.331908 0.000000 5.794647 1.769088 4.010757 3.771614 4.559833 5.131438 6.678114 2.590106 3.180827 4.538154 3.217317 4.543549 1.401569 0.000000 5.792023 4.043595 4.018465 2.721661 4.736300 5.764091 6.551200 2.532773 3.679989 4.388212 3.472140 3.595790 1.398826 2.383912 0.000000 6.904044 2.686337 2.719789 4.878653 5.874389 6.489215 8.007995 3.873603 4.494649 5.791400 4.474964 5.636312 2.448218 1.392101 2.777229 0.000000 6.899312 4.542007 2.731511 4.106511 6.013461 7.006662 7.899755 3.833106 4.864005 5.670629 4.663355 4.890096 2.444543 2.774847 1.390845 2.420473 0.000000 5.436407 5.743903 9.052503 3.054353 1.344421 2.210900 1.327000 3.303507 3.843432 3.623126 2.516550 3.734010 4.674204 5.639655 5.330028 6.914382 6.659323 0.000000 7.377923 3.986826 1.762217 4.990340 6.478027 7.297946 8.527827 4.338368 5.175985 6.251934 5.053835 5.758757 2.806089 2.389522 2.390187 1.388215 1.388200 7.335118 0.000000 5.366408 5.851467 10.170762 4.485442 2.096441 1.321158 1.362838 4.272966 4.119611 3.981308 3.496998 4.794302 5.709489 6.345628 6.701811 7.713277 8.012180 2.100244 8.436780 0.000000 3.381686 2.946139 7.446587 3.229735 2.823443 2.631121 4.301728 2.217367 1.086155 2.185697 2.678827 3.323756 3.232710 3.516987 4.497697 4.868600 5.627041 3.852021 5.759608 3.614908 0.000000 2.933049 2.986561 6.366574 3.013393 4.043416 4.255043 5.580814 2.183627 1.089547 2.159497 3.440740 2.823469 2.574252 2.907150 3.597345 4.052988 4.578548 4.910799 4.746471 5.169759 1.768419 0.000000 2.490779 5.218110 8.817178 2.724331 2.863257 2.959814 3.146883 2.907988 2.186352 1.087508 3.432668 2.168716 4.340981 5.238067 5.139772 6.562130 6.480760 2.971843 7.076706 3.076487 2.428689 3.048735 0.000000 6.116212 4.109153 6.581016 2.548703 2.068926 3.288324 3.958354 2.150821 3.522403 4.162213 1.089857 3.912488 2.723529 3.553126 3.307389 4.608753 4.418565 2.707396 4.950448 4.140589 3.738664 4.271542 4.201185 0.000000 5.814898 2.738470 6.616818 3.339790 2.066726 2.591344 4.233855 2.190738 2.959596 4.060133 1.086657 4.398045 2.741258 2.952334 3.895131 4.170878 4.893238 3.322716 4.985893 3.821310 2.721003 3.634146 4.117856 1.770036 0.000000 2.988534 5.350752 6.914801 2.088786 4.622419 5.348067 5.577426 2.819940 2.768421 2.174281 4.214346 1.095703 3.325850 4.463154 3.354419 5.370707 4.474402 4.787389 5.355015 5.823371 3.824166 2.788262 3.066667 4.567085 4.997431 0.000000 3.339252 6.271242 8.286172 2.050558 4.056985 4.827076 4.360194 3.258034 3.350638 2.202382 4.161109 1.089117 4.284967 5.561187 4.380772 6.633084 5.661991 3.735193 6.654726 4.924538 4.186301 3.876067 2.446931 4.418823 5.139881 1.789888 0.000000 5.679192 4.909652 4.867884 2.284706 4.685692 5.831066 6.237134 2.696066 3.892619 4.230907 3.628186 3.128763 2.137513 3.365106 1.080991 3.858210 2.136576 5.008438 3.368185 6.594173 4.805184 3.972089 4.914664 3.336889 4.303432 2.930047 3.705342 0.000000 7.567508 2.792018 2.863487 5.858704 6.582061 7.047390 8.745237 4.741933 5.188076 6.573933 5.220991 6.575338 3.423485 2.152972 3.858432 1.081219 3.402184 7.711870 2.154407 8.322039 5.400561 4.680965 7.324327 5.421524 4.731877 6.311572 7.601716 4.939418 0.000000 7.562134 5.624054 2.881201 4.693182 6.803613 7.880466 8.570973 4.685310 5.751529 6.386623 5.508004 5.414043 3.420631 3.857030 2.152546 3.402219 1.082194 7.304649 2.153829 8.811598 6.582594 5.476277 7.196970 5.134486 5.834277 4.918112 6.050799 2.465699 4.298700 0.000000 5.838177 6.216228 8.871823 2.864970 2.129992 3.236927 2.152606 3.475643 4.302481 3.989308 2.836811 3.670771 4.689917 5.809469 5.066036 6.982143 6.366280 1.077438 7.201206 3.156625 4.539224 5.299159 3.498265 2.648712 3.786185 4.669485 3.509710 4.571395 7.865194 6.876969 0.000000 5.728050 6.481291 11.074906 5.465747 3.136841 2.099656 2.154327 5.204767 4.828359 4.641041 4.485526 5.622001 6.631720 7.169409 7.685389 8.543682 8.986429 3.142002 9.347620 1.078875 4.188175 5.817136 3.684483 5.180693 4.680465 6.626726 5.724801 7.609069 9.082282 9.814108 4.169773 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:2.6886,2.7343,.3281;-1.4545,-.7265,2.4309;-5.9322,.4148,-.3399;.6055,-.1958,-1.6704;1.7958,-2.3221,-.1782;2.5448,-2.3448,.9619;3.8624,-2.6083,-.8575;.0984,-.5057,-.3519;.8899,.424,.6197;2.0077,.9683,-.2642;.3739,-2.0142,-.1646;1.3509,1.0282,-1.6337;-1.4157,-.2701,-.3063;-2.1843,-.3555,.8626;-2.1006,.0304,-1.4884;-3.5611,-.1495,.867;-3.4746,.2441,-1.5197;2.6009,-2.4688,-1.2448;-4.1901,.1498,-.3338;3.7699,-2.5192,.4992;1.2673,-.1059,1.4895;.2466,1.2362,.9565;2.8842,.3246,-.2709;-.0933,-2.5506,-.9904;-.0393,-2.3819,.7708;.6809,1.8911,-1.7187;2.0539,1.0187,-2.4655;-1.5362,.1036,-2.4074;-4.1238,-.2201,1.7875;-3.9728,.479,-2.4513;2.2318,-2.4803,-2.257;4.6203,-2.5938,1.159; 0.3201095 0.1351949 0.1148426 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= 2.27D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 7.75D-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= 562 562 562 562 562 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.91741731258 -4236.91741731 1 4.228535029066e+03 -1.457278409602e+04 3.854218198931e+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 5.0152 247.21 0.0042 0.000 93 95 0.39248 94 95 -0.13307 94 96 0.54914 -4236.73311032 2 Singlet-A 5.4678 226.75 0.2005 0.000 93 96 -0.25697 94 95 0.62321 94 96 0.16436 3 Singlet-A 5.6609 219.02 0.0032 0.000 94 97 0.42047 94 98 0.39505 94 99 -0.34291 4 Singlet-A 5.7334 216.25 0.0024 0.000 89 97 -0.18947 91 95 0.24441 91 96 0.10966 91 97 0.27547 92 95 0.11027 92 97 0.14749 94 97 -0.28893 94 98 0.29262 94 99 -0.25103 5 Singlet-A 5.8037 213.63 0.0048 0.000 90 95 0.12329 90 97 0.25900 91 95 0.29496 91 96 0.13517 91 97 0.24971 92 95 0.15545 92 97 0.13392 93 96 0.13203 94 97 0.35926 94 98 -0.14707 94 99 0.11555 6 Singlet-A 5.8847 210.69 0.0040 0.000 89 95 -0.17412 90 95 0.27773 90 96 0.12699 90 97 0.45965 91 95 -0.28257 93 96 -0.13175 94 97 -0.16548 7 Singlet-A 5.9215 209.38 0.1088 0.000 89 95 0.25477 89 96 0.22837 89 97 0.10387 90 97 0.18185 91 95 0.18698 91 96 0.26877 91 97 -0.23464 93 95 -0.21585 93 97 -0.13306 94 96 0.11136 94 97 -0.21572 94 99 -0.11723 8 Singlet-A 5.9262 209.21 0.0210 0.000 89 95 -0.22466 89 96 0.21017 90 97 -0.11326 91 95 -0.29937 91 96 0.45634 91 97 0.13842 92 95 -0.11930 93 95 -0.10663 9 Singlet-A 5.9821 207.26 0.1253 0.000 91 95 -0.11186 91 96 0.12632 91 97 -0.12257 92 95 0.37505 92 96 0.24076 93 95 0.23680 93 97 -0.11696 93 98 -0.27200 93 99 0.22791 94 96 -0.13217 10 Singlet-A 5.9865 207.11 0.0159 0.000 91 97 -0.13557 92 95 0.34572 93 96 -0.13760 93 97 0.17374 93 98 0.38279 93 99 -0.33265 PT47266.700S Sun Jul 4 04:55:09 2021 -482.82336 -101.56561 -101.56423 -62.47628 -56.29650 -56.29278 -56.29274 -19.14598 -14.40751 -14.34793 -14.31638 -10.26365 -10.25608 -10.25092 -10.24300 -10.23585 -10.22816 -10.22557 -10.22403 -10.21014 -10.20164 -10.19418 -10.19298 -10.18542 -9.48057 -9.47879 -8.68583 -7.24507 -7.24331 -7.23545 -7.23500 -7.23370 -7.23330 -6.51674 -6.50452 -6.50439 -2.62769 -2.62426 -2.62415 -2.61446 -2.61445 -1.09065 -1.06353 -0.91949 -0.91458 -0.88410 -0.85573 -0.83992 -0.83348 -0.80168 -0.76068 -0.74754 -0.73963 -0.70740 -0.64024 -0.63711 -0.62716 -0.60815 -0.60055 -0.58352 -0.54109 -0.53208 -0.52545 -0.50495 -0.48691 -0.48517 -0.46892 -0.46263 -0.45612 -0.44666 -0.44006 -0.42978 -0.42440 -0.41867 -0.41290 -0.40418 -0.38661 -0.38201 -0.37337 -0.36255 -0.35524 -0.34957 -0.34359 -0.33193 -0.33032 -0.32467 -0.30706 -0.29826 -0.28858 -0.28655 -0.28146 -0.27854 -0.27007 -0.25694 -0.03830 -0.03682 -0.02446 -0.01353 -0.00908 0.00205 0.00897 0.01485 0.01923 0.02365 0.02653 0.03399 0.03661 0.04099 0.04343 0.04549 0.05094 0.05723 0.05861 0.06144 0.06428 0.06892 0.07249 0.07421 0.07754 0.08006 0.08515 0.09057 0.09813 0.10232 0.10368 0.10380 0.10543 0.11114 0.11513 0.11938 0.12439 0.12654 0.12812 0.13029 0.13395 0.13694 0.14357 0.14658 0.14821 0.15209 0.15515 0.16129 0.16434 0.17240 0.17565 0.17887 0.18048 0.18180 0.18415 0.18793 0.18909 0.19231 0.19756 0.19886 0.20297 0.20667 0.21074 0.21338 0.21844 0.21994 0.22280 0.22484 0.22583 0.22949 0.23106 0.23850 0.23972 0.24308 0.24616 0.24832 0.25016 0.25275 0.25646 0.25939 0.26473 0.26608 0.27200 0.27428 0.27833 0.28212 0.28367 0.29009 0.29482 0.29658 0.30518 0.30920 0.31510 0.31910 0.32305 0.32509 0.33148 0.33691 0.34154 0.34665 0.35322 0.35423 0.36578 0.36852 0.38156 0.39185 0.39653 0.40481 0.41144 0.41693 0.42213 0.42585 0.42825 0.43615 0.44459 0.44717 0.45629 0.46133 0.46556 0.46662 0.47670 0.48725 0.49550 0.50210 0.51029 0.51561 0.52117 0.53058 0.54022 0.54444 0.55576 0.56404 0.57490 0.58182 0.58637 0.58915 0.59737 0.59956 0.60709 0.61425 0.62132 0.62551 0.63065 0.63338 0.64381 0.64570 0.65713 0.65936 0.66755 0.67284 0.67957 0.68173 0.68865 0.69690 0.70064 0.70557 0.71257 0.71410 0.72191 0.72499 0.72962 0.73341 0.73950 0.74919 0.75705 0.76111 0.76846 0.78363 0.79531 0.79998 0.80977 0.82184 0.83622 0.84407 0.84664 0.85085 0.85970 0.86218 0.86486 0.86731 0.87799 0.88418 0.88929 0.89730 0.90144 0.90285 0.91019 0.91439 0.92158 0.92950 0.93440 0.94473 0.95013 0.95755 0.96484 0.96973 0.97583 0.98312 0.99219 1.00485 1.00822 1.01008 1.03930 1.05277 1.06244 1.07162 1.08181 1.09403 1.10135 1.11265 1.11982 1.12704 1.15763 1.16377 1.18793 1.20076 1.20441 1.21112 1.22313 1.24183 1.25425 1.26435 1.27730 1.29630 1.30626 1.31870 1.32195 1.33478 1.34323 1.35686 1.36232 1.37173 1.40264 1.42156 1.44042 1.44639 1.46328 1.48515 1.49940 1.50669 1.52482 1.53021 1.54087 1.54531 1.55888 1.57087 1.58059 1.59543 1.59938 1.60776 1.61835 1.62165 1.63285 1.65802 1.67158 1.68098 1.69349 1.70605 1.70858 1.71789 1.72676 1.73494 1.74065 1.74850 1.75305 1.76404 1.77059 1.78538 1.79970 1.80339 1.82108 1.82622 1.84084 1.86157 1.86558 1.87442 1.88201 1.89933 1.90484 1.92123 1.93243 1.94438 1.95734 1.97581 1.98696 1.99296 2.00059 2.01732 2.02032 2.04663 2.05643 2.06352 2.08179 2.08389 2.10330 2.11350 2.13145 2.14459 2.14710 2.17709 2.19882 2.23224 2.23650 2.25184 2.25357 2.27420 2.27574 2.28451 2.30250 2.30960 2.31271 2.32091 2.33820 2.35460 2.36916 2.39581 2.40212 2.41302 2.42603 2.44423 2.46018 2.46903 2.48837 2.52265 2.52559 2.54024 2.54447 2.55127 2.56719 2.58269 2.59567 2.60678 2.61656 2.62841 2.65536 2.66159 2.68197 2.68891 2.69774 2.72112 2.72726 2.73985 2.75736 2.76692 2.78278 2.78349 2.79488 2.80015 2.82375 2.82865 2.83234 2.84201 2.84786 2.85518 2.87934 2.88852 2.90246 2.91048 2.91465 2.92034 2.94119 2.96765 2.98813 3.00971 3.02862 3.06677 3.07092 3.09250 3.12339 3.12945 3.14145 3.14605 3.17720 3.19938 3.21040 3.22663 3.25288 3.29321 3.31635 3.36001 3.38489 3.42802 3.52581 3.52795 3.55274 3.57161 3.67293 3.67962 3.68744 3.77868 3.80755 3.80920 3.81611 3.85635 3.86107 3.88724 3.94790 3.99883 4.05107 4.07621 4.10509 4.11525 4.14674 4.16847 4.17828 4.18860 4.20355 4.30481 4.34193 4.36601 4.40407 4.46483 4.58137 4.64569 4.81059 4.82762 5.09614 5.24338 5.43281 5.45364 5.66386 6.77413 7.60951 7.62180 7.74734 9.76997 9.84122 23.48021 23.78007 23.80303 23.87126 23.88749 23.90140 23.92934 23.94290 23.95350 23.97611 24.03507 24.06903 24.15537 25.82632 25.93765 26.10891 26.34510 26.58398 26.74644 35.48652 35.53845 35.67779 48.03518 49.99021 215.76100 215.84746 289.80707 289.81859 289.964081020 .84913 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 -0.119395 0.262105 0.387436 -0.107281 0.201053 -0.227631 -0.253038 0.473008 -0.436051 -0.266897 -0.981938 -0.387904 0.317979 -0.428938 -0.393922 -0.143971 -0.872645 -0.057847 0.599614 -0.046527 0.234070 0.213123 0.241505 0.229551 0.214021 0.194992 0.211505 0.179445 0.197844 0.187953 0.198439 0.180343 -0.00000 -3.1815 -0.1992 -2.6116 4.1209 -169.0523 -152.6677 -140.0312 6.1387 3.6320 -1.2843 -15.1353 1.2494 13.8859 6.1387 3.6320 -1.2843 59.9925 80.3284 -13.1670 -14.2063 53.0196 38.2090 8.1064 33.6766 -2.0024 -14.4358 -8289.2205 -2465.5220 -1224.2443 365.4105 184.4549 306.7731 36.3768 27.9308 23.8765 -1866.8789 -1438.2439 -615.6154 -118.3529 48.5861 79.4384 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-04T00:00:00.000 0 Electronic spectrum bromuconazole_trans CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9174173 RMSD=3.079e-09 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -1.5733316508 -3.2777490332 1.0344207517 0 1.1305618685 1.7418454237 2.0624723575 0 5.6491083837 1.6569507522 -0.870997469 0 -0.7140130161 -0.2872603398 -1.6558867767 0 -2.5404063423 1.5622048258 -0.4691287886 0 -3.2192092236 1.5604845958 0.7142850978 0 -4.5915153537 0.980194065 -0.9874426793 0 -0.3154011521 0.439881381 -0.4709200771 0 -0.7013736104 -0.484514393 0.7254382481 0 -1.5767862524 -1.5462571023 0.0672791827 0 -1.101696957 1.7680266457 -0.5363985229 0 -0.9769665552 -1.6571407135 -1.3249961454 0 1.1848491704 0.7500037725 -0.528868145 0 1.9035652416 1.329862472 0.5254595932 0 1.9008937164 0.4664282491 -1.6965919268 0 3.2637860545 1.6119068325 0.4349348376 0 3.260320602 0.7330603979 -1.8203494899 0 -3.3726891051 1.2037173139 -1.4622354799 0 3.9266468852 1.3063934038 -0.7459204931 0 -4.4383892342 1.2075575519 0.3475421266 0 -1.2191517753 0.050657752 1.5161523382 0 0.1962227492 -0.9410804645 1.1413492377 0 -2.6242008942 -1.2564009779 0.0275402806 0 -0.8760441579 2.2506831927 -1.4871413497 0 -0.8212819254 2.4377019285 0.2721352691 0 -0.0475324138 -2.2373310265 -1.3152180014 0 -1.6591552757 -2.0585360118 -2.0731118981 0 1.3753027629 0.0185850726 -2.5282968096 0 3.7887623473 2.0570623322 1.2687640225 0 3.785093541 0.497178067 -2.7369278998 0 -3.0579534951 1.1332358224 -2.4902663886 0 -5.2427278376 1.1205881197 1.0612974095 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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:-1.5733,-3.2777,1.0344;1.1306,1.7418,2.0625;5.6491,1.657,-.871;-.714,-.2873,-1.6559;-2.5404,1.5622,-.4691;-3.2192,1.5605,.7143;-4.5915,.9802,-.9874;-.3154,.4399,-.4709;-.7014,-.4845,.7254;-1.5768,-1.5463,.0673;-1.1017,1.768,-.5364;-.977,-1.6571,-1.325;1.1848,.75,-.5289;1.9036,1.3299,.5255;1.9009,.4664,-1.6966;3.2638,1.6119,.4349;3.2603,.7331,-1.8203;-3.3727,1.2037,-1.4622;3.9266,1.3064,-.7459;-4.4384,1.2076,.3475;-1.2192,.0507,1.5162;.1962,-.9411,1.1413;-2.6242,-1.2564,.0275;-.876,2.2507,-1.4871;-.8213,2.4377,.2721;-.0475,-2.2373,-1.3152;-1.6592,-2.0585,-2.0731;1.3753,.0186,-2.5283;3.7888,2.0571,1.2688;3.7851,.4972,-2.7369;-3.058,1.1332,-2.4903;-5.2427,1.1206,1.0613; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_trans/water/CON #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_trans 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 2253.1540249758 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 -0.0444371853 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.793467 0.000000 8.952403 5.387923 0.000000 4.113296 4.620165 6.699651 0.000000 5.159559 4.462878 8.199916 2.857381 0.000000 5.120538 4.557522 9.009411 3.912529 1.364274 0.000000 5.597092 6.528726 10.263622 4.133798 2.194182 2.261822 0.000000 4.203477 3.194370 6.100549 1.446296 2.492040 3.330550 4.340955 0.000000 2.942438 3.178101 6.889347 2.389514 2.999682 3.243708 4.495835 1.560370 0.000000 1.983290 4.703419 7.959551 2.301902 3.298308 3.573236 4.072344 2.413607 1.525391 0.000000 5.305635 3.426047 6.760005 2.372289 1.454913 2.468024 3.605961 1.544836 2.612744 3.402148 0.000000 2.923845 5.241157 7.422546 1.433599 3.679815 4.420343 4.487142 2.358944 2.378084 1.520036 3.516990 0.000000 5.125839 2.775201 4.568284 2.439624 3.813236 4.647369 5.799109 1.533064 2.579759 3.640719 2.502942 3.331908 0.000000 5.794647 1.769088 4.010757 3.771614 4.559833 5.131438 6.678114 2.590106 3.180827 4.538154 3.217317 4.543549 1.401569 0.000000 5.792023 4.043595 4.018465 2.721661 4.736300 5.764091 6.551200 2.532773 3.679989 4.388212 3.472140 3.595790 1.398826 2.383912 0.000000 6.904044 2.686337 2.719789 4.878653 5.874389 6.489215 8.007995 3.873603 4.494649 5.791400 4.474964 5.636312 2.448218 1.392101 2.777229 0.000000 6.899312 4.542007 2.731511 4.106511 6.013461 7.006662 7.899755 3.833106 4.864005 5.670629 4.663355 4.890096 2.444543 2.774847 1.390845 2.420473 0.000000 5.436407 5.743903 9.052503 3.054353 1.344421 2.210900 1.327000 3.303507 3.843432 3.623126 2.516550 3.734010 4.674204 5.639655 5.330028 6.914382 6.659323 0.000000 7.377923 3.986826 1.762217 4.990340 6.478027 7.297946 8.527827 4.338368 5.175985 6.251934 5.053835 5.758757 2.806089 2.389522 2.390187 1.388215 1.388200 7.335118 0.000000 5.366408 5.851467 10.170762 4.485442 2.096441 1.321158 1.362838 4.272966 4.119611 3.981308 3.496998 4.794302 5.709489 6.345628 6.701811 7.713277 8.012180 2.100244 8.436780 0.000000 3.381686 2.946139 7.446587 3.229735 2.823443 2.631121 4.301728 2.217367 1.086155 2.185697 2.678827 3.323756 3.232710 3.516987 4.497697 4.868600 5.627041 3.852021 5.759608 3.614908 0.000000 2.933049 2.986561 6.366574 3.013393 4.043416 4.255043 5.580814 2.183627 1.089547 2.159497 3.440740 2.823469 2.574252 2.907150 3.597345 4.052988 4.578548 4.910799 4.746471 5.169759 1.768419 0.000000 2.490779 5.218110 8.817178 2.724331 2.863257 2.959814 3.146883 2.907988 2.186352 1.087508 3.432668 2.168716 4.340981 5.238067 5.139772 6.562130 6.480760 2.971843 7.076706 3.076487 2.428689 3.048735 0.000000 6.116212 4.109153 6.581016 2.548703 2.068926 3.288324 3.958354 2.150821 3.522403 4.162213 1.089857 3.912488 2.723529 3.553126 3.307389 4.608753 4.418565 2.707396 4.950448 4.140589 3.738664 4.271542 4.201185 0.000000 5.814898 2.738470 6.616818 3.339790 2.066726 2.591344 4.233855 2.190738 2.959596 4.060133 1.086657 4.398045 2.741258 2.952334 3.895131 4.170878 4.893238 3.322716 4.985893 3.821310 2.721003 3.634146 4.117856 1.770036 0.000000 2.988534 5.350752 6.914801 2.088786 4.622419 5.348067 5.577426 2.819940 2.768421 2.174281 4.214346 1.095703 3.325850 4.463154 3.354419 5.370707 4.474402 4.787389 5.355015 5.823371 3.824166 2.788262 3.066667 4.567085 4.997431 0.000000 3.339252 6.271242 8.286172 2.050558 4.056985 4.827076 4.360194 3.258034 3.350638 2.202382 4.161109 1.089117 4.284967 5.561187 4.380772 6.633084 5.661991 3.735193 6.654726 4.924538 4.186301 3.876067 2.446931 4.418823 5.139881 1.789888 0.000000 5.679192 4.909652 4.867884 2.284706 4.685692 5.831066 6.237134 2.696066 3.892619 4.230907 3.628186 3.128763 2.137513 3.365106 1.080991 3.858210 2.136576 5.008438 3.368185 6.594173 4.805184 3.972089 4.914664 3.336889 4.303432 2.930047 3.705342 0.000000 7.567508 2.792018 2.863487 5.858704 6.582061 7.047390 8.745237 4.741933 5.188076 6.573933 5.220991 6.575338 3.423485 2.152972 3.858432 1.081219 3.402184 7.711870 2.154407 8.322039 5.400561 4.680965 7.324327 5.421524 4.731877 6.311572 7.601716 4.939418 0.000000 7.562134 5.624054 2.881201 4.693182 6.803613 7.880466 8.570973 4.685310 5.751529 6.386623 5.508004 5.414043 3.420631 3.857030 2.152546 3.402219 1.082194 7.304649 2.153829 8.811598 6.582594 5.476277 7.196970 5.134486 5.834277 4.918112 6.050799 2.465699 4.298700 0.000000 5.838177 6.216228 8.871823 2.864970 2.129992 3.236927 2.152606 3.475643 4.302481 3.989308 2.836811 3.670771 4.689917 5.809469 5.066036 6.982143 6.366280 1.077438 7.201206 3.156625 4.539224 5.299159 3.498265 2.648712 3.786185 4.669485 3.509710 4.571395 7.865194 6.876969 0.000000 5.728050 6.481291 11.074906 5.465747 3.136841 2.099656 2.154327 5.204767 4.828359 4.641041 4.485526 5.622001 6.631720 7.169409 7.685389 8.543682 8.986429 3.142002 9.347620 1.078875 4.188175 5.817136 3.684483 5.180693 4.680465 6.626726 5.724801 7.609069 9.082282 9.814108 4.169773 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:2.6886,2.7343,.3281;-1.4545,-.7265,2.4309;-5.9322,.4148,-.3399;.6055,-.1958,-1.6704;1.7958,-2.3221,-.1782;2.5448,-2.3448,.9619;3.8624,-2.6083,-.8575;.0984,-.5057,-.3519;.8899,.424,.6197;2.0077,.9683,-.2642;.3739,-2.0142,-.1646;1.3509,1.0282,-1.6337;-1.4157,-.2701,-.3063;-2.1843,-.3555,.8626;-2.1006,.0304,-1.4884;-3.5611,-.1495,.867;-3.4746,.2441,-1.5197;2.6009,-2.4688,-1.2448;-4.1901,.1498,-.3338;3.7699,-2.5192,.4992;1.2673,-.1059,1.4895;.2466,1.2362,.9565;2.8842,.3246,-.2709;-.0933,-2.5506,-.9904;-.0393,-2.3819,.7708;.6809,1.8911,-1.7187;2.0539,1.0187,-2.4655;-1.5362,.1036,-2.4074;-4.1238,-.2201,1.7875;-3.9728,.479,-2.4513;2.2318,-2.4803,-2.257;4.6203,-2.5938,1.159; 0.3201095 0.1351949 0.1148426 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= 1.03D-06 NBF= 930 NBsUse= 927 1.00D-06 EigRej= 5.07D-07 NBFU= 927 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= 1026 1019 1023 1023 1026 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.92073871505 -4236.97967189583 -0.058933180771 -4236.97955487779 0.000117018033 -4236.98008447579 -0.000529597996 -4236.98012451049 -0.000040034698 -4236.98012788685 -0.000003376368 -4236.98012841712 -0.000000530267 -4236.98012844611 -0.000000028992 -4236.98012845099 -0.000000004877 -4236.98012845116 -0.000000000170 -4236.98012845117 -0.000000000010 -4236.98012845152 -0.000000000345 -4236.98012845 12 4.228284664990e+03 -1.457298523148e+04 3.854606987322e+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. PT43306.200S Sun Jul 4 05:40:28 2021 -482.82105 -101.56324 -101.56209 -62.47415 -56.29418 -56.29061 -56.29057 -19.14497 -14.40578 -14.34630 -14.31491 -10.26121 -10.25376 -10.24866 -10.24041 -10.23363 -10.22585 -10.22333 -10.22162 -10.20810 -10.19949 -10.19231 -10.19119 -10.18333 -9.47833 -9.47681 -8.68509 -7.24211 -7.24061 -7.23361 -7.23313 -7.23210 -7.23171 -6.51500 -6.50423 -6.50412 -2.62613 -2.62310 -2.62300 -2.61438 -2.61437 -1.08627 -1.05971 -0.91619 -0.91126 -0.88065 -0.85256 -0.83723 -0.83113 -0.79903 -0.75842 -0.74573 -0.73720 -0.70498 -0.63800 -0.63454 -0.62492 -0.60607 -0.59857 -0.58143 -0.53907 -0.53018 -0.52349 -0.50282 -0.48479 -0.48292 -0.46701 -0.46107 -0.45399 -0.44460 -0.43834 -0.42800 -0.42306 -0.41700 -0.41137 -0.40207 -0.38505 -0.38014 -0.37238 -0.36082 -0.35361 -0.34834 -0.34245 -0.33125 -0.32914 -0.32352 -0.30608 -0.29721 -0.28794 -0.28646 -0.28072 -0.27738 -0.26929 -0.25591 -0.03898 -0.03727 -0.02323 -0.01411 -0.00959 0.00078 0.00796 0.01367 0.01823 0.02247 0.02557 0.03219 0.03531 0.03946 0.04254 0.04376 0.04927 0.05546 0.05659 0.06015 0.06313 0.06754 0.07005 0.07249 0.07618 0.07796 0.08364 0.08864 0.09589 0.09959 0.10078 0.10164 0.10264 0.10922 0.11252 0.11681 0.12141 0.12332 0.12485 0.12682 0.13109 0.13455 0.13978 0.14146 0.14314 0.14769 0.15111 0.15710 0.15987 0.16791 0.17001 0.17307 0.17434 0.17501 0.17887 0.18181 0.18335 0.18626 0.18878 0.19188 0.19786 0.19899 0.20323 0.20592 0.20984 0.21273 0.21470 0.21552 0.21826 0.21950 0.22271 0.22805 0.23178 0.23413 0.23612 0.24048 0.24218 0.24322 0.24443 0.24574 0.25364 0.25428 0.25991 0.26371 0.26606 0.26986 0.27297 0.27397 0.27825 0.27956 0.28173 0.28920 0.29357 0.29565 0.29794 0.29967 0.30463 0.30868 0.31080 0.31373 0.31969 0.32095 0.33272 0.33354 0.33665 0.33835 0.34056 0.34208 0.35048 0.35678 0.35991 0.36002 0.36566 0.37460 0.37785 0.38214 0.38442 0.38930 0.39270 0.39946 0.40338 0.40543 0.40930 0.41639 0.41929 0.42552 0.43007 0.43224 0.43505 0.43711 0.44558 0.44984 0.45391 0.45731 0.45833 0.46318 0.46967 0.47287 0.47666 0.47987 0.48099 0.48476 0.49448 0.50454 0.50685 0.51175 0.51411 0.51965 0.52405 0.52710 0.53565 0.53980 0.54093 0.55251 0.55605 0.55887 0.55957 0.56247 0.56630 0.56957 0.57273 0.57534 0.57974 0.58622 0.59270 0.59516 0.59781 0.60443 0.60768 0.61108 0.61405 0.61760 0.61955 0.62446 0.63006 0.63165 0.63654 0.64276 0.64658 0.65388 0.65722 0.66404 0.66737 0.67445 0.68343 0.68673 0.68773 0.69497 0.69917 0.70228 0.70664 0.71048 0.72013 0.72504 0.73105 0.73426 0.73785 0.74009 0.74783 0.75426 0.75733 0.76178 0.76832 0.77121 0.77475 0.77608 0.79129 0.79522 0.79693 0.79819 0.81018 0.81171 0.82034 0.82740 0.83173 0.83882 0.85046 0.85548 0.86416 0.86875 0.87328 0.88314 0.89007 0.89543 0.89786 0.90596 0.91371 0.91812 0.93097 0.94279 0.94729 0.94995 0.95508 0.96298 0.97154 0.97836 0.98519 0.99184 1.00360 1.00734 1.00920 1.01769 1.02149 1.02674 1.03640 1.03963 1.04385 1.04767 1.05137 1.05640 1.06875 1.07120 1.07610 1.08360 1.08712 1.09438 1.09746 1.10665 1.11130 1.11357 1.12302 1.12732 1.13395 1.14497 1.15173 1.15677 1.15779 1.16274 1.16779 1.17104 1.17639 1.18393 1.18659 1.19105 1.19474 1.20104 1.20817 1.21244 1.21663 1.21975 1.22559 1.23305 1.23781 1.24232 1.24742 1.25392 1.26359 1.27000 1.27079 1.27982 1.28335 1.28622 1.29128 1.29343 1.30334 1.31078 1.31417 1.31921 1.32398 1.32572 1.33475 1.33914 1.34589 1.35262 1.35375 1.36721 1.36861 1.37222 1.38624 1.39315 1.39798 1.40496 1.41343 1.41488 1.42500 1.43007 1.43083 1.43670 1.44623 1.45836 1.46266 1.46859 1.47310 1.48151 1.48962 1.49675 1.50111 1.50896 1.51946 1.52413 1.52991 1.54281 1.54832 1.55464 1.56200 1.56544 1.57413 1.58013 1.58221 1.58638 1.60423 1.60822 1.62024 1.62468 1.62834 1.63543 1.64080 1.64766 1.66256 1.66803 1.66887 1.67800 1.68216 1.69259 1.69514 1.71012 1.72841 1.73925 1.74071 1.75016 1.75090 1.76006 1.77017 1.77814 1.78959 1.80035 1.80931 1.81684 1.83000 1.84075 1.84163 1.84878 1.86660 1.87376 1.88814 1.89629 1.90296 1.90742 1.91454 1.93376 1.94049 1.94388 1.95413 1.96366 1.97333 1.99135 1.99449 2.00472 2.01111 2.01969 2.02431 2.03977 2.04612 2.05182 2.06441 2.06766 2.08502 2.08682 2.09864 2.10705 2.11659 2.11859 2.12821 2.14245 2.15537 2.15980 2.17005 2.17346 2.18326 2.18837 2.19195 2.20199 2.20751 2.21349 2.21877 2.22921 2.24160 2.24598 2.25041 2.25992 2.27603 2.28188 2.28963 2.30065 2.32097 2.33208 2.33692 2.34319 2.35472 2.37209 2.37763 2.38824 2.39542 2.40152 2.40928 2.41772 2.42623 2.42866 2.45507 2.47170 2.47911 2.49703 2.50800 2.51924 2.52833 2.55061 2.55541 2.57509 2.58114 2.59779 2.60350 2.61800 2.64818 2.66702 2.67440 2.67766 2.70858 2.70958 2.73136 2.75615 2.77199 2.78733 2.79120 2.80079 2.81402 2.82182 2.82573 2.83802 2.84384 2.85084 2.85862 2.87290 2.87550 2.87789 2.88441 2.90307 2.90378 2.91777 2.91844 2.93203 2.93827 2.94497 2.95504 2.96672 2.96967 2.97735 3.01052 3.01333 3.01544 3.02154 3.03725 3.05949 3.06617 3.07505 3.08168 3.10409 3.10947 3.11551 3.12398 3.12897 3.14090 3.14959 3.15892 3.17907 3.17951 3.19328 3.19725 3.21094 3.21531 3.22691 3.23535 3.24114 3.24919 3.25272 3.26393 3.27988 3.28631 3.29104 3.29767 3.31207 3.32347 3.32821 3.33513 3.33802 3.34860 3.36364 3.37703 3.38250 3.39171 3.40165 3.40854 3.41760 3.43028 3.44641 3.44872 3.45482 3.46689 3.47141 3.48627 3.49238 3.50014 3.50543 3.51247 3.52886 3.53455 3.54165 3.55928 3.57198 3.57586 3.59585 3.61504 3.61990 3.63672 3.64546 3.65398 3.65583 3.66503 3.68417 3.69164 3.69474 3.70609 3.73374 3.74121 3.75025 3.76915 3.78842 3.80177 3.80861 3.82903 3.84071 3.84778 3.85745 3.88111 3.88871 3.90498 3.92991 3.94973 3.96505 3.96763 3.98495 3.99860 4.01037 4.02234 4.04310 4.05361 4.06798 4.08045 4.09038 4.09812 4.10438 4.12475 4.13392 4.14671 4.15815 4.17452 4.18898 4.19729 4.20639 4.21086 4.21972 4.23538 4.24024 4.24880 4.26468 4.27764 4.28050 4.28542 4.30328 4.32648 4.33765 4.35171 4.36476 4.37551 4.38380 4.39011 4.40558 4.41658 4.42991 4.44563 4.45618 4.47109 4.48172 4.49497 4.49893 4.51761 4.52781 4.54388 4.54775 4.56621 4.58170 4.58914 4.61307 4.62029 4.62429 4.65394 4.66319 4.68302 4.69026 4.72850 4.75100 4.76708 4.77684 4.78893 4.82527 4.83313 4.85565 4.86076 4.88171 4.89038 4.91540 4.93288 4.94043 4.95328 4.95416 4.98552 5.01311 5.07383 5.08415 5.12591 5.14567 5.15074 5.16778 5.19598 5.20102 5.23519 5.23875 5.26244 5.26678 5.27951 5.29225 5.30888 5.37290 5.40312 5.41816 5.44140 5.45765 5.50494 5.51322 5.52999 5.55182 5.60391 5.63479 5.70538 5.72051 5.76318 5.77451 5.78155 5.79048 5.82980 5.84065 5.86078 5.88360 5.89933 5.91956 5.93543 5.97071 6.00920 6.07472 6.10941 6.15901 6.17635 6.23073 6.41397 6.45736 6.55510 6.59198 6.67155 7.01038 7.09484 7.11910 7.15716 7.18575 7.18937 7.19147 7.21610 7.24868 7.26385 7.26541 7.27831 7.30151 7.33084 7.36264 7.36953 7.39280 7.39921 7.41465 7.42396 7.42819 7.43432 7.44798 7.45690 7.46858 7.50613 7.53295 7.56719 7.57903 7.62081 7.62724 7.63267 7.67331 7.68096 7.69977 7.73247 7.74962 7.77373 7.80189 7.80669 7.83910 7.84954 7.88015 7.90321 7.94335 7.94502 7.96586 7.97512 7.98513 8.02592 8.04236 8.06768 8.12058 8.13148 8.16291 8.18336 8.26677 8.27553 8.29448 8.36723 8.39789 8.41872 8.45209 8.48427 8.60007 8.73255 8.74150 8.75074 8.83619 8.86786 8.92608 8.97602 9.08600 9.35157 10.02600 10.08019 10.19131 10.44429 10.49706 10.53810 10.55850 10.57954 10.66979 10.70435 10.78707 10.90632 10.97608 11.08954 11.28560 11.48672 12.28907 14.52538 14.59383 14.64235 14.94708 15.12813 24.01917 24.32094 24.43283 24.50130 24.50646 24.53148 24.92068 24.94716 24.99374 25.14934 25.33730 25.39606 25.77312 26.02674 26.22839 27.07431 27.27981 28.10051 28.47632 36.18224 36.22116 36.32151 48.23655 50.36364 216.03358 216.10432 289.88632 289.92032 290.378941021 .09907 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 -0.112335 -0.622208 -0.340705 -0.691610 -0.132495 -0.766366 -0.969340 0.228913 0.186361 -0.444258 -0.262079 -0.147140 0.815374 1.028573 -0.220422 -1.161369 -0.835499 0.462793 1.267381 0.475989 0.154358 0.165086 0.201584 0.191234 0.193171 0.194239 0.179527 0.185754 0.168510 0.170509 0.235867 0.200607 -0.00000 -3.1680 -0.2997 -2.6536 4.1434 -168.9083 -152.3309 -139.6136 5.8807 3.4766 -1.1627 -15.2907 1.2867 14.0040 5.8807 3.4766 -1.1627 61.8716 78.1561 -13.2873 -15.3716 51.4462 37.5529 8.3856 33.1885 -2.2434 -14.3366 -8284.7683 -2465.0141 -1223.4068 362.2402 180.5562 299.7612 35.3238 26.4957 25.0122 -1862.6102 -1435.6144 -614.2021 -116.4718 46.7146 78.5544 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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 2021-07-04T00:00:00.000 0 Single Point bromuconazole_trans CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9801285 RMSD=6.769e-09 Dipole=1.0965938,0.3201872,-1.1628763 Quadrupole=-12.844566,2.6177719,10.2267941,-1.2215339,-1.9113686,1.570103 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -1.5733316508 -3.2777490332 1.0344207517 0 1.1305618685 1.7418454237 2.0624723575 0 5.6491083837 1.6569507522 -0.870997469 0 -0.7140130161 -0.2872603398 -1.6558867767 0 -2.5404063423 1.5622048258 -0.4691287886 0 -3.2192092236 1.5604845958 0.7142850978 0 -4.5915153537 0.980194065 -0.9874426793 0 -0.3154011521 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