Gaussian 16 GINC-DEPAZ05 PAULAPLA Optimization tetraconazole CONF46 octanol EM64L-G16RevC.01 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6297,.9048,-2.9728;-2.9385,3.4548,1.5381;2.938,-.5662,1.6109;4.1141,-1.2165,-.0793;3.0886,2.0284,.7728;4.2397,1.4084,-.9786;2.1448,-.2354,-.453;-1.4692,-2.6958,-.2166;-.7816,-3.4744,.6226;-2.8002,-3.0076,1.4677;.0447,-.9997,-1.2357;-.8843,-2.2057,-1.4407;1.3345,-1.4152,-.5471;-.6823,.1269,-.5437;-1.4748,1.0311,-1.249;-.6368,.285,.8392;3.2297,-.2651,.3175;-2.1729,2.0549,-.6272;-1.3243,1.2925,1.4927;-2.668,-2.4209,.3023;-2.0846,2.1771,.7478;3.9364,1.0894,.2992;-1.6191,-3.6374,1.6156;.3197,-.6791,-2.2437;-1.6991,-1.9309,-2.1087;-.3441,-3.0248,-1.9156;1.1625,-1.8521,.4371;1.8367,-2.1661,-1.1609;-.0494,-.3923,1.4443;-2.7713,2.7426,-1.2086;-1.2594,1.3833,2.5678;-3.4005,-1.8074,-.1992;4.8472,1.0816,.9002;-1.3694,-4.2369,2.4773; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614805/Gau-1155.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614805/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF46/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tetraconazole CONF46 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 3 3 1 1 1 1 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 -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 -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 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7353 1.728 1.3596 1.3582 1.3508 1.3515 1.4344 1.331 1.3354 1.4425 1.3349 1.3092 1.3114 1.3467 1.536 1.5201 1.5088 1.093 1.0888 1.0901 1.0905 1.0922 1.394 1.3927 1.3864 1.3837 1.0816 1.5279 1.3832 1.0812 1.384 1.0809 1.0791 1.0913 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.6866 121.5082 109.7662 128.6123 102.703 102.6173 111.0435 110.8601 105.0338 113.9002 106.5272 108.9767 113.4966 107.6305 108.3803 109.6545 110.3903 107.0514 106.515 111.0712 110.041 112.6113 108.8727 107.7143 121.7475 121.6338 116.5737 120.4081 117.0218 122.5694 122.3711 120.137 117.4918 105.2209 112.3804 107.879 112.1646 108.439 110.4994 118.6179 120.4788 120.9032 118.9569 120.0687 120.9737 110.1094 123.095 126.7933 119.236 119.862 120.902 107.9529 108.7723 109.619 108.9287 109.5749 111.9046 114.8023 121.7943 123.4028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 168.2931 45.3371 -73.8485 -58.5064 59.8091 -179.0645 176.832 0.3872 -79.2473 159.2193 43.7631 96.4697 -25.0638 -140.5199 -0.4402 -179.9205 -176.5606 3.959 -0.2208 179.5125 0.28 179.7364 -0.0317 -179.7602 71.1624 -168.4422 -50.7358 -56.5106 63.8848 -178.4088 -174.0703 -53.6749 64.0315 177.7696 -60.2444 59.1428 -56.2288 65.7573 -174.8556 63.9371 -174.0769 -54.6897 -83.535 93.9421 150.3668 -32.1561 31.5887 -150.9342 -1.1131 178.5871 -178.7114 0.9887 -178.3576 1.648 -0.7563 179.2493 179.3054 -0.8041 -0.4043 179.4862 -0.0499 -179.7504 179.9447 0.2441 -62.7191 179.847 58.5386 -176.1939 66.3722 -54.9362 60.4922 -56.9417 -178.2501 179.5359 -0.4603 -0.3541 179.6497 -179.3154 0.6807 0.3823 -179.6215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2374.8186198330 34 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= 588 RedAO= T EigKep= 1.13D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.78D-07 NBFU= 586 Berny optimization. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00420 0.00470 0.00577 0.00678 0.01214 0.01551 0.01606 0.01956 0.02192 0.02233 0.02251 0.02268 0.02287 0.02301 0.02302 0.02307 0.02628 0.02669 0.02901 0.04245 0.04841 0.05238 0.05330 0.05432 0.05744 0.05878 0.05975 0.06555 0.07526 0.08235 0.09192 0.09840 0.11260 0.13053 0.13591 0.15796 0.15983 0.16002 0.16003 0.16024 0.16131 0.17570 0.17942 0.18919 0.20310 0.21768 0.22365 0.22529 0.23232 0.23277 0.23900 0.24144 0.24245 0.24622 0.24979 0.24996 0.25543 0.25861 0.26493 0.27658 0.29090 0.29907 0.30984 0.32329 0.33567 0.34176 0.34423 0.34702 0.34890 0.34921 0.35133 0.35233 0.35762 0.35867 0.35972 0.36114 0.36300 0.36689 0.39547 0.43637 0.44227 0.45934 0.47924 0.48166 0.48379 0.49226 0.49849 0.51662 0.53860 0.54143 0.54796 0.56979 0.57921 0.60680 0.63319 -3.53036199e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 3.34338 3.33032 2.60748 2.60705 2.57729 2.57803 2.76189 2.51662 2.57034 2.75398 2.54214 2.49899 2.50531 2.57144 2.92418 2.87901 2.86932 2.06434 2.05878 2.06158 2.05579 2.06134 2.64657 2.64532 2.63017 2.62725 2.04482 2.90882 2.62388 2.04387 2.62473 2.04524 2.03884 2.06177 2.04004 2.04799 2.12437 1.91078 2.24525 1.79409 1.79667 1.93539 1.93601 1.83817 1.99275 1.85463 1.89809 1.97921 1.86666 1.88730 1.91113 1.92671 1.88997 1.85798 1.91223 1.89107 1.97724 1.92121 1.90208 2.12802 2.12031 2.03346 2.10626 2.03428 2.14262 2.13616 2.08758 2.05944 1.82773 1.96518 1.87661 1.96426 1.88334 1.94040 2.06393 2.10605 2.11320 2.07167 2.10329 2.10822 1.92376 2.14283 2.21659 2.07626 2.08845 2.11847 1.88098 1.90377 1.91525 1.90535 1.91473 1.94266 1.99942 2.12723 2.15652 2.82348 0.67935 -1.39385 -1.04089 1.02007 3.13520 3.07689 0.00888 -1.32105 2.85367 0.82168 1.73169 -0.37679 -2.40877 -0.01060 3.13285 -3.07204 0.07141 -0.00452 3.13230 0.00726 -3.13629 -0.00157 -3.13829 1.25664 -2.94336 -0.86417 -0.97685 1.10634 -3.09765 -3.02744 -0.94425 1.13494 3.03967 -1.14077 0.99374 -1.04122 1.06153 -3.08715 1.05090 -3.12954 -0.99503 -1.46738 1.61532 2.61383 -0.58666 0.54628 -2.65422 -0.03616 3.09686 -3.12162 0.01139 -3.09506 0.04460 -0.00932 3.13034 3.12692 -0.01329 -0.00643 3.13655 0.00244 -3.14083 -3.13725 0.00266 -1.13273 3.09923 0.98305 -3.09556 1.13641 -0.97977 1.02574 -1.02548 3.14152 -3.14078 -0.00112 -0.00058 3.13908 -3.14050 0.00304 0.00278 -3.13687 0.00001 0.00002 -0.00005 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00000 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00003 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00002 -0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00032 0.00027 0.00032 0.00003 0.00005 0.00002 0.00006 0.00012 -0.00004 -0.00008 -0.00010 -0.00011 -0.00015 -0.00016 -0.00008 -0.00007 -0.00002 -0.00000 -0.00013 -0.00002 0.00000 -0.00001 0.00008 -0.00002 0.00007 0.00009 0.00010 0.00002 0.00005 0.00005 0.00004 0.00006 0.00007 0.00005 0.00007 0.00006 0.00010 0.00013 0.00011 0.00005 0.00008 0.00006 -0.00004 -0.00005 -0.00009 -0.00011 -0.00004 -0.00005 0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 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-0.00003 -0.00002 0.00005 0.00000 -0.00000 0.00004 0.00005 -0.00002 0.00000 -0.00006 -0.00003 0.00004 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00003 -0.00004 0.00003 0.00003 0.00004 -0.00003 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00001 0.00004 0.00001 0.00006 -0.00003 -0.00004 -0.00004 -0.00006 0.00004 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00005 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00032 0.00032 0.00036 0.00002 0.00006 -0.00003 0.00005 0.00007 -0.00009 -0.00010 -0.00007 -0.00012 -0.00013 -0.00011 -0.00003 0.00000 0.00000 0.00003 -0.00009 -0.00000 -0.00003 -0.00006 0.00008 -0.00001 0.00008 0.00008 0.00008 0.00000 0.00001 -0.00000 0.00002 0.00003 0.00002 0.00014 0.00008 0.00009 0.00024 0.00018 0.00020 0.00017 0.00011 0.00013 -0.00008 -0.00003 -0.00018 -0.00013 -0.00010 -0.00004 0.00008 0.00007 0.00003 0.00002 -0.00007 -0.00008 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00007 -0.00009 -0.00009 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00002 3.34347 3.33042 2.60734 2.60710 2.57730 2.57803 2.76190 2.51665 2.57037 2.75399 2.54208 2.49895 2.50531 2.57141 2.92418 2.87901 2.86933 2.06434 2.05877 2.06158 2.05578 2.06134 2.64654 2.64534 2.63018 2.62726 2.04482 2.90881 2.62387 2.04385 2.62472 2.04523 2.03885 2.06178 2.04005 2.04798 2.12435 1.91076 2.24530 1.79409 1.79667 1.93543 1.93606 1.83815 1.99276 1.85458 1.89806 1.97925 1.86664 1.88728 1.91113 1.92672 1.88997 1.85795 1.91218 1.89110 1.97727 1.92125 1.90205 2.12804 2.12032 2.03343 2.10624 2.03424 2.14267 2.13617 2.08759 2.05943 1.82777 1.96519 1.87667 1.96423 1.88330 1.94036 2.06388 2.10609 2.11322 2.07165 2.10329 2.10824 1.92378 2.14283 2.21657 2.07624 2.08842 2.11852 1.88098 1.90378 1.91524 1.90536 1.91472 1.94266 1.99942 2.12723 2.15653 2.82379 0.67967 -1.39349 -1.04087 1.02013 3.13517 3.07693 0.00895 -1.32113 2.85357 0.82161 1.73157 -0.37692 -2.40888 -0.01063 3.13285 -3.07203 0.07145 -0.00461 3.13229 0.00724 -3.13634 -0.00149 -3.13830 1.25672 -2.94327 -0.86409 -0.97685 1.10635 -3.09765 -3.02742 -0.94423 1.13496 3.03980 -1.14069 0.99383 -1.04098 1.06171 -3.08695 1.05107 -3.12942 -0.99490 -1.46746 1.61529 2.61365 -0.58679 0.54618 -2.65426 -0.03608 3.09693 -3.12159 0.01141 -3.09512 0.04452 -0.00934 3.13031 3.12691 -0.01332 -0.00643 3.13653 0.00243 -3.14083 -3.13725 0.00267 -1.13275 3.09920 0.98302 -3.09563 1.13632 -0.97986 1.02575 -1.02549 3.14152 -3.14080 -0.00113 -0.00058 3.13909 -3.14047 0.00306 0.00280 -3.13685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000006 0.001269 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.653080e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7692 1.7623 1.3798 1.3796 1.3638 1.3642 1.4615 1.3317 1.3602 1.4573 1.3452 1.3224 1.3258 1.3607 1.5474 1.5235 1.5184 1.0924 1.0895 1.0909 1.0879 1.0908 1.4005 1.3998 1.3918 1.3903 1.0821 1.5393 1.3885 1.0816 1.3889 1.0823 1.0789 1.091 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.3415 121.7177 109.4798 128.6432 102.7936 102.9416 110.8895 110.925 105.3194 114.1763 106.2626 108.7523 113.4003 106.9515 108.1346 109.4999 110.3926 108.2874 106.4544 109.5625 108.3502 113.2873 110.0773 108.9809 121.9263 121.4848 116.5085 120.6798 116.5554 122.7631 122.3931 119.6097 117.9971 104.721 112.5964 107.522 112.5435 107.9074 111.1769 118.2547 120.6677 121.0776 118.6981 120.5096 120.7923 110.2233 122.7751 127.0015 118.961 119.6595 121.3795 107.7724 109.0778 109.7358 109.1683 109.7058 111.3065 114.5584 121.8812 123.5598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 161.7732 38.9241 -79.8617 -59.6389 58.4457 179.6335 176.2925 0.5087 -75.6903 163.503 47.0789 99.2185 -21.5883 -138.0124 -0.6075 179.499 -176.0149 4.0917 -0.2588 179.4674 0.4163 -179.6959 -0.0899 -179.8108 72.0 -168.642 -49.513 -55.9694 63.3885 -177.4825 -173.4596 -54.1017 65.0273 174.1601 -65.3612 56.9369 -59.6575 60.8212 -176.8807 60.2121 -179.3092 -57.0111 -84.0745 92.5508 149.7616 -33.613 31.2993 -152.0753 -2.0716 177.437 -178.8559 0.6527 -177.3337 2.5556 -0.5342 179.3552 179.1593 -0.7614 -0.3682 179.7111 0.1397 -179.9565 -179.7514 0.1525 -64.9008 177.573 56.3247 -177.3623 65.1114 -56.1368 58.7705 -58.7557 179.996 -179.9533 -0.0641 -0.033 179.8563 -179.9374 0.1741 0.159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0425165280 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6297,.9048,-2.9728;-2.9385,3.4548,1.5381;2.938,-.5662,1.6109;4.1141,-1.2165,-.0793;3.0886,2.0284,.7728;4.2397,1.4084,-.9786;2.1448,-.2354,-.453;-1.4692,-2.6958,-.2166;-.7816,-3.4744,.6226;-2.8002,-3.0076,1.4677;.0447,-.9997,-1.2357;-.8843,-2.2057,-1.4407;1.3345,-1.4152,-.5471;-.6823,.1269,-.5437;-1.4748,1.0311,-1.249;-.6368,.285,.8392;3.2297,-.2651,.3175;-2.1729,2.0549,-.6272;-1.3243,1.2925,1.4927;-2.668,-2.4209,.3023;-2.0846,2.1771,.7478;3.9364,1.0894,.2992;-1.6191,-3.6374,1.6156;.3197,-.6791,-2.2437;-1.6991,-1.9309,-2.1087;-.3441,-3.0248,-1.9156;1.1625,-1.8521,.4372;1.8367,-2.1661,-1.1609;-.0494,-.3923,1.4443;-2.7713,2.7425,-1.2085;-1.2594,1.3833,2.5678;-3.4005,-1.8074,-.1992;4.8473,1.0816,.9002;-1.3694,-4.2369,2.4773; 0.000000 5.344471 0.000000 6.636034 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1.388497 1.388946 4.683745 0.000000 6.501486 7.575970 2.356309 2.361903 1.363841 1.364237 2.371490 6.697793 6.600201 8.104186 4.720753 6.144547 3.744495 4.870217 5.700017 4.803454 1.539281 6.363270 5.558910 7.617274 6.281900 0.000000 6.537412 7.169716 5.496840 6.361206 7.598071 8.257973 5.560958 2.096522 1.322406 1.360747 4.254476 3.498981 4.313622 4.445533 5.495734 4.076456 6.060255 6.136812 4.878175 2.101739 5.849535 7.485784 0.000000 2.641568 6.535572 4.616472 4.484123 4.855084 4.731624 2.576201 3.395607 4.174239 5.422922 1.092400 2.116841 2.108683 2.136649 2.682304 3.382396 3.894713 4.057196 4.554872 4.336565 4.802449 4.780486 5.271400 0.000000 3.032559 6.645272 6.071469 6.236784 6.882756 7.035623 4.542182 2.058301 3.307178 3.913344 2.169535 1.089459 3.459846 2.789304 3.117009 3.837548 5.750566 4.295276 4.847971 2.644270 5.018243 6.882967 4.136485 2.394677 0.000000 4.336198 7.828169 5.441686 5.170291 6.707108 6.493591 4.024908 2.074537 2.662679 4.210881 2.181995 1.090943 2.699326 3.472008 4.295624 4.322246 5.050905 5.580048 5.596906 3.278984 6.110863 6.365012 3.853927 2.481404 1.767192 0.000000 5.233887 6.804007 2.445907 2.949841 4.396170 4.703927 2.093868 2.913680 2.579733 4.351068 2.194315 2.856710 1.087876 2.863651 4.248825 2.794065 2.550394 5.237126 4.120028 3.974228 5.161313 4.027232 3.578228 3.049472 3.877973 3.090802 0.000000 5.032665 7.923720 3.459990 2.726695 4.812510 4.317162 2.080805 3.488925 3.420191 5.431021 2.156836 2.743124 1.090812 3.485979 4.639542 4.036948 2.807151 5.888443 5.414931 4.777601 6.189072 4.158903 4.688351 2.415892 3.684334 2.460507 1.773494 0.000000 4.908307 4.855927 2.892913 4.454014 4.269266 5.462718 3.024272 3.156960 3.186093 3.805998 2.750815 3.502443 2.650217 2.151104 3.371203 1.082070 3.487632 3.861584 2.125125 3.539376 3.362364 4.538382 3.551649 3.720966 4.195900 4.266663 2.108647 3.676394 0.000000 2.811220 2.867017 7.010315 8.086119 6.264462 7.457824 5.858094 5.699802 6.777193 6.366437 4.706741 5.329536 5.909534 3.426542 2.154669 3.861307 6.884712 1.081568 3.404427 5.425828 2.155949 7.171474 7.071487 4.747727 4.901187 6.332198 6.261881 6.778507 4.943150 0.000000 5.621174 2.878669 4.580627 6.509735 5.069919 6.878254 4.974196 4.929431 5.174415 4.761260 4.698162 5.404304 4.968644 3.421298 3.853179 2.152221 5.323983 3.403131 1.082293 4.670782 2.153981 5.869612 5.040432 5.494676 5.746570 6.362055 4.548568 6.041459 2.447805 4.300440 0.000000 4.371608 5.651050 6.724184 7.575360 7.823887 8.578353 5.903592 2.131927 3.236006 2.154846 3.747368 2.849677 4.832399 3.446794 3.685576 3.708618 6.905924 4.170757 4.186116 1.078908 4.386169 8.069934 3.159770 4.441470 2.546511 3.707054 4.709628 5.377512 4.066753 4.792105 4.816188 0.000000 7.577492 8.275123 2.609443 2.615089 2.013799 2.013776 3.307681 7.476487 7.221436 8.754089 5.674032 7.037282 4.561710 5.819538 6.703865 5.587952 2.186371 7.298011 6.269066 8.392150 7.083740 1.091042 8.042253 5.805907 7.838299 7.212476 4.672170 4.906871 5.190312 8.124228 6.424107 8.917482 0.000000 7.569742 7.828453 5.727347 6.638674 8.059036 8.743745 6.150066 3.137509 2.102895 2.154339 5.147516 4.486591 4.966207 5.343205 6.454933 4.802891 6.448569 7.035656 5.526050 3.144188 6.608013 7.881382 1.079544 6.180272 5.186572 4.729247 4.089668 5.287691 4.116084 7.996813 5.504059 4.173731 8.311912 0.000000 C13H11Cl2F4N3O 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 0 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5527,-.9643,3.0184;-3.2575,-3.2768,-1.5555;2.7581,.2402,-1.7571;4.1278,1.0744,-.273;3.0812,-2.2909,-.6591;4.4668,-1.4598,.8397;2.2209,.0967,.4294;-1.3521,2.7417,.2846;-.6377,3.453,-.6286;-2.7588,3.1578,-1.3427;.1319,.9464,1.2249;-.7338,2.2015,1.4887;1.4208,1.3176,.5022;-.6785,-.1361,.5344;-1.4854,-1.0283,1.2516;-.7104,-.2479,-.8606;3.2076,.0645,-.4644;-2.2754,-1.9931,.6334;-1.4882,-1.197,-1.5142;-2.6089,2.5708,-.1635;-2.2632,-2.0628,-.7533;3.9602,-1.2773,-.4138;-1.5255,3.6805,-1.5819;.4279,.587,2.2131;-1.5417,1.9485,2.1744;-.1323,2.9894,1.9443;1.2552,1.705,-.5008;1.975,2.0574,1.0813;-.1142,.4234,-1.4645;-2.8825,-2.6683,1.221;-1.4892,-1.2569,-2.5948;-3.3579,2.0274,.3912;4.7691,-1.306,-1.1454;-1.2771,4.2416,-2.4701; 0.2274338 0.1630146 0.1292201 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= 605 605 605 605 605 MxSgAt= 34 MxSgA2= 34. 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= 588 RedAO= T EigKep= 1.22D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.02D-07 NBFU= 586 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= 605 604 604 604 605 MxSgAt= 34 MxSgA2= 34. 1 5.02733918e-01 5.33724054e-01 9.37182101e-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 33 34 17 17 9 9 9 9 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 -0.002025251 -0.000104080 -0.014976061 -0.007766179 0.011334816 0.007074435 -0.002935599 -0.002874481 0.013528266 0.010191280 -0.009976400 -0.004233248 -0.006646073 0.008441794 0.004089814 0.003294283 0.002948455 -0.010261013 0.000256978 0.009237868 -0.003887899 -0.001736322 0.004592944 -0.010809326 0.016507006 -0.008565924 0.001725169 -0.010970910 -0.001235091 0.011075209 0.001990753 0.000857071 -0.002588621 0.000460222 -0.001091369 -0.009543030 -0.005038379 -0.011857829 -0.000492460 0.001628281 -0.000338267 0.000137980 0.000426794 0.000778815 0.006398992 0.002443772 -0.003021792 0.003886780 -0.003996562 0.002910048 -0.003367896 -0.002782173 0.003340565 -0.002665667 0.001122280 -0.000291197 0.004852011 -0.011209473 0.009345690 -0.008829703 0.003771213 -0.005978605 -0.003475823 0.006060941 -0.002296749 0.004261605 0.002202124 -0.009046297 0.015001558 0.000664248 0.000684376 0.000637573 -0.001079202 0.000855771 0.000547254 0.000937855 -0.001053779 0.000572115 0.001211846 0.002708978 0.000702373 0.002011354 0.000940420 -0.000026842 0.000904139 -0.000991390 -0.000682889 -0.000286496 0.000353141 -0.000291472 -0.000387769 0.000612514 0.001122189 0.000674617 0.000359312 -0.000434153 -0.000077427 -0.001245470 0.000461376 0.000177827 -0.000333859 0.000491403 0.016507006 0.005569558 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.68341195670 -2061.68341360162 -0.000001644914 -2061.68341360630 -0.000000004679 -2061.68341362066 -0.000000014363 -2061.68341362186 -0.000000001200 -2061.68341362189 -0.000000000037 -2061.68341362185 0.000000000042 -2061.68341362200 -0.000000000147 -2061.68341362193 0.000000000074 -2061.68341362 9 2.055413017108e+03 -9.574574288933e+03 3.103308809848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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) PT90235.400S 2021-08-25T16:50:53.000 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 33 34 Cl Cl F F F F 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 0.305433 0.368750 -0.129611 -0.130426 -0.144524 -0.151606 0.014526 0.186754 -0.244366 -0.241992 0.559701 -0.640485 -0.912602 0.593163 -0.204013 -0.659578 -0.005754 -0.576334 -0.835288 -0.123692 0.575830 0.203242 -0.035650 0.198459 0.214436 0.204288 0.231256 0.215114 0.184896 0.193469 0.178635 0.188907 0.250459 0.168602 -0.00000 -101.56591 -101.56331 -24.71436 -24.71406 -24.71383 -24.71360 -19.18454 -14.40884 -14.34775 -14.31586 -10.41464 -10.36355 -10.25410 -10.25071 -10.24478 -10.24201 -10.23043 -10.22635 -10.20942 -10.20751 -10.20159 -10.19478 -10.19410 -9.48067 -9.47787 -7.24511 -7.24240 -7.23558 -7.23518 -7.23276 -7.23238 -1.29774 -1.27880 -1.23074 -1.22130 -1.10290 -1.09164 -0.92254 -0.91475 -0.88379 -0.86017 -0.84150 -0.82213 -0.78722 -0.76072 -0.74195 -0.72632 -0.67035 -0.65570 -0.63708 -0.63004 -0.61168 -0.60388 -0.60034 -0.59322 -0.58535 -0.56528 -0.56123 -0.54783 -0.52141 -0.51124 -0.49635 -0.48673 -0.48000 -0.47736 -0.47393 -0.46176 -0.45634 -0.45556 -0.44722 -0.44226 -0.43531 -0.43263 -0.43148 -0.42439 -0.42343 -0.41785 -0.41031 -0.40561 -0.38780 -0.37505 -0.37137 -0.36614 -0.35869 -0.34467 -0.33576 -0.33164 -0.32922 -0.32362 -0.30298 -0.29655 -0.27989 -0.26966 -0.25694 -0.03666 -0.03567 -0.01456 -0.01127 0.00220 0.01120 0.01514 0.01643 0.01989 0.02437 0.03076 0.03340 0.03575 0.03867 0.04450 0.04895 0.05204 0.05579 0.06251 0.06817 0.07155 0.07238 0.07579 0.07828 0.08233 0.08759 0.09187 0.09599 0.09851 0.10307 0.10367 0.10796 0.11165 0.11391 0.11891 0.12073 0.12529 0.12812 0.13155 0.13444 0.13847 0.13959 0.14452 0.14717 0.15096 0.15774 0.15957 0.16574 0.16641 0.17148 0.17317 0.17534 0.17953 0.18322 0.18816 0.19010 0.19081 0.19463 0.19587 0.19978 0.20217 0.20489 0.20807 0.21041 0.21165 0.21589 0.21731 0.21840 0.22179 0.22610 0.23017 0.23506 0.23579 0.23646 0.24023 0.24200 0.24433 0.25149 0.25282 0.25763 0.26092 0.26194 0.26862 0.27238 0.27358 0.27664 0.28244 0.28497 0.29028 0.29244 0.29767 0.30195 0.30346 0.30639 0.30853 0.30996 0.31876 0.31987 0.32436 0.32874 0.33588 0.33744 0.34011 0.34459 0.34682 0.35124 0.35765 0.35856 0.36847 0.37562 0.37735 0.37982 0.39279 0.39704 0.39944 0.40759 0.41179 0.41735 0.42494 0.43372 0.44165 0.44387 0.44830 0.45200 0.45560 0.46038 0.46779 0.47356 0.48159 0.48475 0.49201 0.49808 0.50881 0.51086 0.51167 0.52577 0.53435 0.54266 0.55193 0.56694 0.57144 0.58367 0.59190 0.59542 0.59888 0.60325 0.60822 0.61359 0.61543 0.63056 0.63452 0.64743 0.65127 0.65700 0.66215 0.66791 0.66939 0.67408 0.68294 0.68711 0.69355 0.70101 0.70705 0.71370 0.71955 0.72090 0.72666 0.73142 0.74107 0.74439 0.74809 0.75095 0.75845 0.76956 0.78569 0.79075 0.80058 0.81127 0.82335 0.83284 0.84202 0.85107 0.85810 0.86139 0.86306 0.86787 0.87271 0.88397 0.88851 0.89035 0.90113 0.90641 0.91302 0.92111 0.92439 0.93800 0.93862 0.95101 0.95789 0.96027 0.96684 0.97371 0.98456 0.99609 1.00323 1.00783 1.01992 1.02456 1.03779 1.05281 1.06003 1.06646 1.07365 1.08435 1.09285 1.10930 1.11345 1.12923 1.14774 1.15920 1.16756 1.18284 1.20115 1.21608 1.22276 1.23821 1.25467 1.26444 1.28685 1.29333 1.29969 1.30578 1.31577 1.32319 1.32614 1.33259 1.34947 1.36064 1.36940 1.37623 1.39281 1.40172 1.40707 1.41525 1.43066 1.43226 1.44524 1.45811 1.46688 1.47926 1.49006 1.49646 1.50220 1.50985 1.52722 1.53437 1.53894 1.55150 1.55199 1.56744 1.57404 1.58164 1.59315 1.59900 1.60909 1.61751 1.61824 1.62418 1.64234 1.66237 1.66659 1.67173 1.67755 1.69178 1.69848 1.71663 1.72418 1.73297 1.73870 1.74660 1.75339 1.77508 1.78748 1.79383 1.80077 1.80418 1.80718 1.83449 1.84717 1.85606 1.86487 1.86729 1.87710 1.88510 1.90178 1.92261 1.94204 1.94743 1.95377 1.95546 1.96450 1.97470 1.99077 2.00197 2.00745 2.01873 2.02600 2.04263 2.05391 2.06642 2.07567 2.08639 2.11274 2.12044 2.15696 2.16598 2.18392 2.20034 2.21837 2.23705 2.24509 2.26215 2.27466 2.27934 2.28940 2.30656 2.30880 2.32779 2.33803 2.35004 2.36892 2.40160 2.40307 2.42040 2.42902 2.45445 2.46258 2.47202 2.48318 2.51034 2.52045 2.53171 2.55561 2.56530 2.58695 2.59248 2.60357 2.61737 2.62639 2.64923 2.67175 2.68528 2.70568 2.71029 2.72448 2.73333 2.75311 2.76210 2.76736 2.79411 2.80084 2.82035 2.82210 2.82833 2.83734 2.84989 2.85628 2.86476 2.87426 2.87755 2.90028 2.91077 2.91557 2.92385 2.93608 2.96069 2.96541 2.98166 2.98887 3.02475 3.05604 3.09062 3.09651 3.11504 3.12146 3.14729 3.17089 3.17345 3.20611 3.21284 3.22710 3.24478 3.25618 3.27310 3.37632 3.41261 3.50259 3.51920 3.52706 3.56181 3.56887 3.63922 3.67233 3.69190 3.75159 3.75554 3.75725 3.76729 3.77117 3.78847 3.79527 3.80697 3.80959 3.81255 3.82244 3.83227 3.83731 3.84309 3.85301 3.89823 3.92180 3.94695 3.96835 3.97541 3.99392 4.04826 4.06045 4.08237 4.09003 4.14351 4.14943 4.17545 4.18455 4.26515 4.31667 4.39682 4.46206 4.63965 4.67074 4.79007 4.80738 4.82875 4.88105 4.91319 5.07939 5.15350 5.38532 5.43948 5.72076 6.30250 6.33246 6.35287 6.36551 6.38615 6.40590 6.41500 6.47402 6.50893 6.61806 6.64012 6.77043 9.77403 9.81234 23.51693 23.58643 23.63795 23.83333 23.87589 23.88234 23.91258 23.93977 23.95212 23.97657 24.04769 24.07051 24.15646 25.83957 25.90563 26.11412 26.29830 26.60925 26.73900 35.47599 35.53611 35.67549 49.92940 66.74508 66.77465 66.79262 66.82799 215.76631 215.81250 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 33 34 Cl Cl F F F F 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 0.315928 0.377879 -0.127734 -0.136854 -0.150468 -0.157289 0.025584 0.195632 -0.261799 -0.252974 0.625780 -0.639683 -0.901863 0.448963 -0.215018 -0.607113 -0.070830 -0.571931 -0.810411 -0.102553 0.560911 0.238902 -0.038369 0.196914 0.214515 0.205412 0.230117 0.219484 0.189679 0.196956 0.182094 0.191166 0.253857 0.175117 -0.00000 3.96436898e-01 6.24895987e-01 8.84109208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0076 1.5883 2.2472 2.9305 -153.3848 -157.6946 -141.9344 3.0588 -15.0940 9.8971 -2.3802 -6.6900 9.0702 3.0588 -15.0940 9.8971 148.1403 -30.6440 -8.1905 51.9479 -45.4410 6.4733 39.1840 11.7141 23.0652 0.0430 -5240.7826 -3969.2274 -1728.4693 -38.7046 -355.7059 63.3517 -9.9482 -26.9376 23.2034 -1656.3023 -1221.2754 -872.1081 135.7870 -95.0410 6.4214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2061.6834136 1.642E-9 1.221E-5 -1.1123321,-4.6613172,5.7736493,-2.071512,11.8549277,6.9958029 C01 [X(C13H11Cl2F4N3O1)] 0.3342121 -0.6486788 -0.8926502 -0.000004144 0.000001225 -0.000010793 -0.000006554 0.000010990 0.000013968 0.000013122 0.000002725 -0.000048187 0.000012281 -0.000010773 -0.000010288 0.000000968 0.000001823 0.000001449 -0.000000589 0.000001117 0.000002581 -0.000000955 0.000010400 -0.000001833 -0.000036410 0.000002514 -0.000014447 -0.000005341 0.000006455 0.000025703 0.000013369 0.000000859 0.000003935 -0.000004763 -0.000003391 0.000005350 0.000005037 0.000002109 0.000004520 -0.000002685 -0.000003280 -0.000008975 -0.000004886 0.000006230 -0.000019608 0.000009800 -0.000007896 0.000030205 0.000001804 0.000000927 0.000006958 -0.000021363 0.000002435 0.000059624 -0.000012702 0.000015140 -0.000001922 -0.000002978 0.000005390 0.000010397 0.000029355 -0.000003731 0.000001739 0.000015707 -0.000021637 -0.000009308 -0.000001426 -0.000002238 -0.000018211 -0.000003837 -0.000007401 -0.000024072 0.000000210 -0.000000040 -0.000001029 -0.000000589 0.000000205 -0.000000142 -0.000003656 -0.000000085 -0.000003479 0.000006055 -0.000001967 -0.000005615 0.000002418 -0.000000960 -0.000000009 -0.000002596 0.000001470 0.000002166 0.000000689 -0.000000519 0.000006880 0.000002646 -0.000003000 0.000001215 -0.000003208 -0.000001327 0.000001795 0.000002449 -0.000000837 -0.000001693 0.000002771 -0.000002932 0.000001127 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6121,.9886,-2.9906;-3.0377,3.4092,1.6227;2.814,-.3795,1.6328;4.0879,-1.2863,.1066;3.2114,2.1262,.5017;4.5008,1.2217,-1.0399;2.2028,-.2268,-.5335;-1.4795,-2.7035,-.2339;-.765,-3.4404,.6585;-2.8422,-3.0429,1.4478;.049,-.985,-1.2439;-.8825,-2.2007,-1.4646;1.3455,-1.4101,-.5661;-.6848,.1385,-.5335;-1.4762,1.0618,-1.2281;-.6595,.2615,.8607;3.2226,-.2338,.323;-2.1976,2.0663,-.5896;-1.3682,1.2499,1.5343;-2.7096,-2.4716,.2588;-2.1306,2.1451,.795;4.0333,1.0715,.2329;-1.626,-3.6202,1.6459;.3241,-.6466,-2.2455;-1.703,-1.9156,-2.1223;-.335,-3.0187,-1.9352;1.1999,-1.7824,.4457;1.8434,-2.1787,-1.1587;-.0726,-.4324,1.4481;-2.7947,2.7646,-1.1603;-1.3261,1.3174,2.6136;-3.4532,-1.8983,-.2727;4.8694,1.0681,.9339;-1.3707,-4.1858,2.5292; Gaussian 16 GINC-DEPAZ05 PAULAPLA Optimization tetraconazole CONF46 octanol EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6121,.9886,-2.9906;-3.0377,3.4092,1.6227;2.814,-.3795,1.6328;4.0879,-1.2863,.1066;3.2114,2.1262,.5017;4.5008,1.2217,-1.0399;2.2028,-.2268,-.5335;-1.4795,-2.7035,-.2339;-.765,-3.4404,.6585;-2.8422,-3.0429,1.4478;.049,-.985,-1.2439;-.8825,-2.2007,-1.4646;1.3455,-1.4101,-.5661;-.6848,.1385,-.5335;-1.4762,1.0618,-1.2281;-.6595,.2615,.8607;3.2226,-.2338,.323;-2.1976,2.0663,-.5896;-1.3682,1.2499,1.5343;-2.7096,-2.4716,.2588;-2.1306,2.1451,.795;4.0333,1.0715,.2329;-1.626,-3.6202,1.6459;.3241,-.6466,-2.2455;-1.703,-1.9156,-2.1223;-.335,-3.0187,-1.9352;1.1999,-1.7824,.4457;1.8434,-2.1787,-1.1587;-.0726,-.4324,1.4481;-2.7947,2.7646,-1.1603;-1.3261,1.3174,2.6136;-3.4532,-1.8983,-.2727;4.8694,1.0681,.9339;-1.3707,-4.1858,2.5292; Optimization tetraconazole CONF46 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 3 3 1 1 1 1 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF46/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 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7692 1.7623 1.3798 1.3796 1.3638 1.3642 1.4615 1.3317 1.3602 1.4573 1.3452 1.3224 1.3258 1.3607 1.5474 1.5235 1.5184 1.0924 1.0895 1.0909 1.0879 1.0908 1.4005 1.3998 1.3918 1.3903 1.0821 1.5393 1.3885 1.0816 1.3889 1.0823 1.0789 1.091 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.3415 121.7177 109.4798 128.6432 102.7936 102.9416 110.8895 110.925 105.3194 114.1763 106.2626 108.7523 113.4003 106.9515 108.1346 109.4999 110.3926 108.2874 106.4544 109.5625 108.3502 113.2873 110.0773 108.9809 121.9263 121.4848 116.5085 120.6798 116.5554 122.7631 122.3931 119.6097 117.9971 104.721 112.5964 107.522 112.5435 107.9074 111.1769 118.2547 120.6677 121.0776 118.6981 120.5096 120.7923 110.2233 122.7751 127.0015 118.961 119.6595 121.3795 107.7724 109.0778 109.7358 109.1683 109.7058 111.3065 114.5584 121.8812 123.5598 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 161.7732 38.9241 -79.8617 -59.6389 58.4457 179.6335 176.2925 0.5087 -75.6903 163.503 47.0789 99.2185 -21.5883 -138.0124 -0.6075 179.499 -176.0149 4.0917 -0.2588 179.4674 0.4163 -179.6959 -0.0899 -179.8108 72.0 -168.642 -49.513 -55.9694 63.3885 -177.4825 -173.4596 -54.1017 65.0273 174.1601 -65.3612 56.9369 -59.6575 60.8212 -176.8807 60.2121 -179.3092 -57.0111 -84.0745 92.5508 149.7616 -33.613 31.2993 -152.0753 -2.0716 177.437 -178.8559 0.6527 -177.3337 2.5556 -0.5342 179.3552 179.1593 -0.7614 -0.3682 179.7111 0.1397 -179.9565 -179.7514 0.1525 -64.9008 177.573 56.3247 -177.3623 65.1114 -56.1368 58.7705 -58.7557 179.996 -179.9533 -0.0641 -0.033 179.8563 -179.9374 0.1741 0.159 -179.7295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00215 0.00321 0.00421 0.00544 0.00571 0.00640 0.00971 0.01392 0.01444 0.01671 0.01726 0.01995 0.02207 0.02346 0.02463 0.02680 0.02920 0.03095 0.03702 0.04152 0.04512 0.04621 0.04862 0.05249 0.05512 0.05850 0.05859 0.07006 0.07153 0.07325 0.08428 0.09260 0.10228 0.10429 0.10893 0.11369 0.11708 0.11898 0.12478 0.12606 0.13972 0.14928 0.14963 0.15445 0.17069 0.17470 0.18268 0.18280 0.19467 0.20285 0.20415 0.21271 0.21809 0.21994 0.22517 0.23392 0.23522 0.24637 0.25010 0.25283 0.25485 0.25768 0.26587 0.27176 0.29709 0.30129 0.31269 0.32287 0.33108 0.33145 0.33787 0.33949 0.34075 0.34398 0.34701 0.35064 0.35371 0.35550 0.36229 0.36387 0.36878 0.37187 0.37722 0.38672 0.38948 0.40413 0.43188 0.43307 0.44488 0.44791 0.46538 0.49119 0.49842 0.50747 0.52981 0.55660 Angle between quadratic step and forces= 62.52 degrees. 1 2 0.00025626 0.00000006 0.00000004 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 R35 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 3.34338 3.33032 2.60748 2.60705 2.57729 2.57803 2.76189 2.51662 2.57034 2.75398 2.54214 2.49899 2.50531 2.57144 2.92418 2.87901 2.86932 2.06434 2.05878 2.06158 2.05579 2.06134 2.64657 2.64532 2.63017 2.62725 2.04482 2.90882 2.62388 2.04387 2.62473 2.04524 2.03884 2.06177 2.04004 2.04799 2.12437 1.91078 2.24525 1.79409 1.79667 1.93539 1.93601 1.83817 1.99275 1.85463 1.89809 1.97921 1.86666 1.88730 1.91113 1.92671 1.88997 1.85798 1.91223 1.89107 1.97724 1.92121 1.90208 2.12802 2.12031 2.03346 2.10626 2.03428 2.14262 2.13616 2.08758 2.05944 1.82773 1.96518 1.87661 1.96426 1.88334 1.94040 2.06393 2.10605 2.11320 2.07167 2.10329 2.10822 1.92376 2.14283 2.21659 2.07626 2.08845 2.11847 1.88098 1.90377 1.91525 1.90535 1.91473 1.94266 1.99942 2.12723 2.15652 2.82348 0.67935 -1.39385 -1.04089 1.02007 3.13520 3.07689 0.00888 -1.32105 2.85367 0.82168 1.73169 -0.37679 -2.40877 -0.01060 3.13285 -3.07204 0.07141 -0.00452 3.13230 0.00726 -3.13629 -0.00157 -3.13829 1.25664 -2.94336 -0.86417 -0.97685 1.10634 -3.09765 -3.02744 -0.94425 1.13494 3.03967 -1.14077 0.99374 -1.04122 1.06153 -3.08715 1.05090 -3.12954 -0.99503 -1.46738 1.61532 2.61383 -0.58666 0.54628 -2.65422 -0.03616 3.09686 -3.12162 0.01139 -3.09506 0.04460 -0.00932 3.13034 3.12692 -0.01329 -0.00643 3.13655 0.00244 -3.14083 -3.13725 0.00266 -1.13273 3.09923 0.98305 -3.09556 1.13641 -0.97977 1.02574 -1.02548 3.14152 -3.14078 -0.00112 -0.00058 3.13908 -3.14050 0.00304 0.00278 -3.13687 0.00001 0.00002 -0.00005 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00000 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00010 -0.00022 0.00010 0.00002 -0.00003 0.00002 0.00004 0.00005 -0.00001 -0.00006 -0.00004 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00004 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00006 0.00000 -0.00001 0.00005 0.00004 -0.00004 0.00000 -0.00005 -0.00002 0.00005 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00010 -0.00004 -0.00007 -0.00005 -0.00006 0.00003 0.00003 -0.00002 -0.00000 0.00002 0.00002 0.00002 -0.00004 -0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00035 0.00034 0.00038 -0.00004 0.00000 -0.00015 0.00004 0.00011 0.00001 0.00001 0.00006 -0.00007 -0.00008 -0.00003 -0.00007 0.00001 0.00001 0.00009 -0.00012 -0.00001 -0.00000 -0.00009 0.00008 -0.00003 0.00007 0.00009 0.00004 -0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00009 0.00007 0.00008 0.00019 0.00017 0.00018 0.00014 0.00012 0.00012 -0.00015 -0.00010 -0.00026 -0.00021 -0.00018 -0.00013 0.00010 0.00009 0.00005 0.00004 -0.00008 -0.00010 -0.00003 -0.00005 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 0.00004 0.00002 0.00002 -0.00002 -0.00004 -0.00005 0.00011 0.00009 0.00008 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00003 0.00003 0.00008 0.00010 -0.00022 0.00010 0.00002 -0.00003 0.00002 0.00004 0.00005 -0.00001 -0.00006 -0.00004 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00004 0.00004 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00004 -0.00002 0.00006 0.00000 -0.00001 0.00005 0.00004 -0.00004 0.00000 -0.00005 -0.00002 0.00005 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00003 0.00003 -0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00000 0.00001 -0.00001 0.00004 0.00002 0.00010 -0.00004 -0.00007 -0.00005 -0.00006 0.00003 0.00003 -0.00002 -0.00000 0.00002 0.00002 0.00002 -0.00004 -0.00002 -0.00003 0.00005 0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00035 0.00034 0.00038 -0.00004 0.00000 -0.00015 0.00004 0.00011 0.00001 0.00001 0.00006 -0.00007 -0.00008 -0.00003 -0.00007 0.00001 0.00001 0.00009 -0.00012 -0.00001 -0.00000 -0.00009 0.00008 -0.00003 0.00007 0.00009 0.00004 -0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00009 0.00007 0.00008 0.00019 0.00017 0.00018 0.00014 0.00012 0.00012 -0.00015 -0.00010 -0.00026 -0.00021 -0.00018 -0.00013 0.00010 0.00009 0.00005 0.00004 -0.00008 -0.00010 -0.00003 -0.00005 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 0.00004 0.00002 0.00002 -0.00002 -0.00004 -0.00005 0.00011 0.00009 0.00008 -0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00003 0.00003 3.34347 3.33041 2.60725 2.60716 2.57730 2.57801 2.76190 2.51665 2.57038 2.75397 2.54208 2.49895 2.50532 2.57141 2.92417 2.87902 2.86934 2.06434 2.05878 2.06159 2.05578 2.06134 2.64653 2.64535 2.63019 2.62726 2.04482 2.90883 2.62387 2.04385 2.62472 2.04523 2.03885 2.06178 2.04005 2.04797 2.12434 1.91076 2.24530 1.79409 1.79666 1.93544 1.93605 1.83813 1.99275 1.85458 1.89807 1.97926 1.86665 1.88729 1.91111 1.92673 1.88994 1.85796 1.91220 1.89108 1.97726 1.92124 1.90205 2.12805 2.12030 2.03343 2.10624 2.03424 2.14267 2.13616 2.08759 2.05943 1.82777 1.96520 1.87671 1.96421 1.88327 1.94036 2.06388 2.10608 2.11323 2.07165 2.10329 2.10824 1.92378 2.14285 2.21656 2.07624 2.08842 2.11852 1.88099 1.90377 1.91523 1.90537 1.91473 1.94266 1.99943 2.12723 2.15652 2.82383 0.67970 -1.39347 -1.04093 1.02007 3.13504 3.07693 0.00899 -1.32103 2.85367 0.82174 1.73162 -0.37686 -2.40880 -0.01067 3.13286 -3.07203 0.07151 -0.00464 3.13228 0.00726 -3.13638 -0.00149 -3.13832 1.25671 -2.94327 -0.86412 -0.97685 1.10635 -3.09769 -3.02742 -0.94422 1.13493 3.03976 -1.14070 0.99381 -1.04103 1.06170 -3.08697 1.05104 -3.12942 -0.99491 -1.46753 1.61522 2.61358 -0.58686 0.54609 -2.65435 -0.03606 3.09695 -3.12157 0.01143 -3.09514 0.04451 -0.00935 3.13029 3.12690 -0.01332 -0.00644 3.13653 0.00243 -3.14083 -3.13724 0.00268 -1.13269 3.09926 0.98307 -3.09558 1.13637 -0.97982 1.02585 -1.02539 -3.14158 -3.14081 -0.00114 -0.00059 3.13907 -3.14046 0.00307 0.00281 -3.13684 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000006 0.001172 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.913747e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7692 1.7623 1.3798 1.3796 1.3638 1.3642 1.4615 1.3317 1.3602 1.4573 1.3452 1.3224 1.3258 1.3607 1.5474 1.5235 1.5184 1.0924 1.0895 1.0909 1.0879 1.0908 1.4005 1.3998 1.3918 1.3903 1.0821 1.5393 1.3885 1.0816 1.3889 1.0823 1.0789 1.091 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.3415 121.7177 109.4798 128.6432 102.7936 102.9416 110.8895 110.925 105.3194 114.1763 106.2626 108.7523 113.4003 106.9515 108.1346 109.4999 110.3926 108.2874 106.4544 109.5625 108.3502 113.2873 110.0773 108.9809 121.9263 121.4848 116.5085 120.6798 116.5554 122.7631 122.3931 119.6097 117.9971 104.721 112.5964 107.522 112.5435 107.9074 111.1769 118.2547 120.6677 121.0776 118.6981 120.5096 120.7923 110.2233 122.7751 127.0015 118.961 119.6595 121.3795 107.7724 109.0778 109.7358 109.1683 109.7058 111.3065 114.5584 121.8812 123.5598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 161.7732 38.9241 -79.8617 -59.6389 58.4457 179.6335 176.2925 0.5087 -75.6903 163.503 47.0789 99.2185 -21.5883 -138.0124 -0.6075 179.499 -176.0149 4.0917 -0.2588 179.4674 0.4163 -179.6959 -0.0899 -179.8108 72.0 -168.642 -49.513 -55.9694 63.3885 -177.4825 -173.4596 -54.1017 65.0273 174.1601 -65.3612 56.9369 -59.6575 60.8212 -176.8807 60.2121 -179.3092 -57.0111 -84.0745 92.5508 149.7616 -33.613 31.2993 -152.0753 -2.0716 177.437 -178.8559 0.6527 -177.3337 2.5556 -0.5342 179.3552 179.1593 -0.7614 -0.3682 179.7111 0.1397 -179.9565 -179.7514 0.1525 -64.9008 177.573 56.3247 -177.3623 65.1114 -56.1368 58.7705 -58.7557 -180.004 -179.9533 -0.0641 -0.033 179.8563 -179.9374 0.1741 0.159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 611 A 588 A 588 950 611 94 94 2354.2140565324 34 34 34 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 -0.0423351764 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.401350 0.000000 6.545068 6.971090 0.000000 6.874410 8.667190 2.185092 0.000000 6.062735 6.477190 2.777796 3.545379 0.000000 6.420801 8.288714 3.542957 2.788353 2.203872 0.000000 4.697724 6.732956 2.256000 2.255117 2.761443 2.763171 0.000000 4.609568 6.575647 5.226790 5.755018 6.772864 7.198616 4.447827 0.000000 5.800809 7.280940 4.809060 5.338043 6.842765 7.235138 4.533820 1.360163 0.000000 6.120904 6.457378 6.254599 7.273977 8.016301 8.848412 6.108033 2.190961 2.257471 0.000000 3.115335 6.087199 4.035728 4.269319 4.767345 4.972843 2.391347 2.511884 3.211002 4.454135 0.000000 3.610077 6.756313 5.155096 5.292419 6.272897 6.393199 3.779260 1.457342 2.461328 3.609987 1.547409 0.000000 4.514352 6.872283 2.837855 2.826358 4.138458 4.135944 1.461527 3.124758 3.174261 4.925342 1.523507 2.529181 0.000000 2.760472 4.569730 4.147589 5.021791 4.494793 5.321650 2.910669 2.966131 3.773016 4.324449 1.518380 2.525514 2.553689 0.000000 1.769242 4.009447 5.354265 6.185016 5.108740 5.982084 3.959627 3.894306 4.933061 5.086742 2.552645 3.324550 3.809285 1.400504 0.000000 4.033514 4.018022 3.615503 5.049957 4.311638 5.582359 3.221054 3.265180 3.708898 4.003436 2.546606 3.394055 2.974874 1.399841 2.381389 0.000000 5.987390 7.358819 1.379818 1.379594 2.366810 2.368446 1.331736 5.340364 5.127924 6.777786 3.618191 4.890460 2.386941 4.017489 5.115059 3.950366 0.000000 2.696137 2.720929 6.003129 7.157700 5.518363 6.766427 4.962443 4.836640 5.825344 5.538115 3.845269 4.550068 4.963843 2.451191 1.391825 2.779758 5.958419 0.000000 4.538988 2.730844 4.489427 6.183794 4.775630 6.408690 4.382725 4.332203 4.809386 4.539647 3.836854 4.597430 4.341768 2.444927 2.770898 1.390282 4.974336 2.421879 0.000000 4.872011 6.045826 6.064247 6.901777 7.500550 8.204702 5.458873 1.345240 2.209086 1.325755 3.475392 2.526267 4.272206 3.397117 4.027101 3.469193 6.340649 4.644923 4.156497 0.000000 3.992165 1.762328 5.614641 7.135683 5.350067 6.942197 5.115602 4.999122 5.751686 5.277116 4.324972 5.054722 5.155098 2.807413 2.386379 2.390939 5.876980 1.388497 1.388946 4.683745 0.000000 6.501486 7.575970 2.356309 2.361903 1.363841 1.364237 2.371490 6.697793 6.600201 8.104186 4.720753 6.144547 3.744495 4.870217 5.700017 4.803454 1.539281 6.363270 5.558910 7.617274 6.281900 0.000000 6.537412 7.169716 5.496840 6.361206 7.598071 8.257973 5.560958 2.096522 1.322406 1.360747 4.254476 3.498981 4.313622 4.445533 5.495734 4.076456 6.060255 6.136812 4.878175 2.101739 5.849535 7.485784 0.000000 2.641568 6.535572 4.616472 4.484123 4.855084 4.731624 2.576201 3.395607 4.174239 5.422922 1.092400 2.116841 2.108683 2.136649 2.682304 3.382396 3.894713 4.057196 4.554872 4.336565 4.802449 4.780486 5.271400 0.000000 3.032559 6.645272 6.071469 6.236784 6.882756 7.035623 4.542182 2.058301 3.307178 3.913344 2.169535 1.089459 3.459846 2.789304 3.117009 3.837548 5.750566 4.295276 4.847971 2.644270 5.018243 6.882967 4.136485 2.394677 0.000000 4.336198 7.828169 5.441686 5.170291 6.707108 6.493591 4.024908 2.074537 2.662679 4.210881 2.181995 1.090943 2.699326 3.472008 4.295624 4.322246 5.050905 5.580048 5.596906 3.278984 6.110863 6.365012 3.853927 2.481404 1.767192 0.000000 5.233887 6.804007 2.445907 2.949841 4.396170 4.703927 2.093868 2.913680 2.579733 4.351068 2.194315 2.856710 1.087876 2.863651 4.248825 2.794065 2.550394 5.237126 4.120028 3.974228 5.161313 4.027232 3.578228 3.049472 3.877973 3.090802 0.000000 5.032665 7.923720 3.459990 2.726695 4.812510 4.317162 2.080805 3.488925 3.420191 5.431021 2.156836 2.743124 1.090812 3.485979 4.639542 4.036948 2.807151 5.888443 5.414931 4.777601 6.189072 4.158903 4.688351 2.415892 3.684334 2.460507 1.773494 0.000000 4.908307 4.855927 2.892913 4.454014 4.269266 5.462718 3.024272 3.156960 3.186093 3.805998 2.750815 3.502443 2.650217 2.151104 3.371203 1.082070 3.487632 3.861584 2.125125 3.539376 3.362364 4.538382 3.551649 3.720966 4.195900 4.266663 2.108647 3.676394 0.000000 2.811220 2.867017 7.010315 8.086119 6.264462 7.457824 5.858094 5.699802 6.777193 6.366437 4.706741 5.329536 5.909534 3.426542 2.154669 3.861307 6.884712 1.081568 3.404427 5.425828 2.155949 7.171474 7.071487 4.747727 4.901187 6.332198 6.261881 6.778507 4.943150 0.000000 5.621174 2.878669 4.580627 6.509735 5.069919 6.878254 4.974196 4.929431 5.174415 4.761260 4.698162 5.404304 4.968644 3.421298 3.853179 2.152221 5.323983 3.403131 1.082293 4.670782 2.153981 5.869612 5.040432 5.494676 5.746570 6.362055 4.548568 6.041459 2.447805 4.300440 0.000000 4.371608 5.651050 6.724184 7.575360 7.823887 8.578353 5.903592 2.131927 3.236006 2.154846 3.747368 2.849677 4.832399 3.446794 3.685576 3.708618 6.905924 4.170757 4.186116 1.078908 4.386169 8.069934 3.159770 4.441470 2.546511 3.707054 4.709628 5.377512 4.066753 4.792105 4.816188 0.000000 7.577492 8.275123 2.609443 2.615089 2.013799 2.013776 3.307681 7.476487 7.221436 8.754089 5.674032 7.037282 4.561710 5.819538 6.703865 5.587952 2.186371 7.298011 6.269066 8.392150 7.083740 1.091042 8.042253 5.805907 7.838299 7.212476 4.672170 4.906871 5.190312 8.124228 6.424107 8.917482 0.000000 7.569742 7.828453 5.727347 6.638674 8.059036 8.743745 6.150066 3.137509 2.102895 2.154339 5.147516 4.486591 4.966207 5.343205 6.454933 4.802891 6.448569 7.035656 5.526050 3.144188 6.608013 7.881382 1.079544 6.180272 5.186572 4.729247 4.089668 5.287691 4.116084 7.996813 5.504059 4.173731 8.311912 0.000000 C13H11Cl2F4N3O 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 0 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5527,-.9643,3.0184;-3.2575,-3.2768,-1.5555;2.7581,.2402,-1.7571;4.1278,1.0744,-.273;3.0812,-2.2909,-.6591;4.4668,-1.4598,.8397;2.2209,.0967,.4294;-1.3521,2.7417,.2846;-.6377,3.453,-.6286;-2.7588,3.1578,-1.3427;.1319,.9464,1.2249;-.7338,2.2015,1.4887;1.4208,1.3176,.5022;-.6785,-.1361,.5344;-1.4854,-1.0283,1.2516;-.7104,-.2479,-.8606;3.2076,.0645,-.4644;-2.2754,-1.9931,.6334;-1.4882,-1.197,-1.5142;-2.6089,2.5708,-.1635;-2.2632,-2.0628,-.7533;3.9602,-1.2773,-.4138;-1.5255,3.6805,-1.5819;.4279,.587,2.2131;-1.5417,1.9485,2.1744;-.1323,2.9894,1.9443;1.2552,1.705,-.5008;1.975,2.0574,1.0813;-.1142,.4234,-1.4645;-2.8825,-2.6683,1.221;-1.4892,-1.2569,-2.5948;-3.3579,2.0274,.3912;4.7691,-1.306,-1.1454;-1.2771,4.2416,-2.4701; 0.2274338 0.1630146 0.1292201 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= 588 RedAO= T EigKep= 1.22D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.02D-07 NBFU= 586 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= 605 604 604 604 605 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68341362196 -2061.68341362 1 2.055413017051e+03 -9.574574289629e+03 3.103308810601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 800000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.15D+02 6.11D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 4.02D+01 1.36D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.43D-01 5.53D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.55D-03 3.39D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 4.46D-06 1.83D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 8.68D-09 7.33D-06. 53 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.41D-11 2.93D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 1.78D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 666 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.955 43.151 248.830 11.650 1.170 284.376 279.415 55.088 271.522 13.615 -1.441 337.314 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80437.600S 2021-08-25T17:46:52.000 -101.56591 -101.56331 -24.71436 -24.71406 -24.71383 -24.71360 -19.18454 -14.40884 -14.34775 -14.31586 -10.41464 -10.36355 -10.25410 -10.25071 -10.24478 -10.24201 -10.23043 -10.22635 -10.20942 -10.20751 -10.20159 -10.19478 -10.19410 -9.48067 -9.47787 -7.24511 -7.24240 -7.23558 -7.23518 -7.23276 -7.23238 -1.29774 -1.27880 -1.23074 -1.22130 -1.10290 -1.09164 -0.92254 -0.91475 -0.88379 -0.86017 -0.84150 -0.82213 -0.78722 -0.76072 -0.74195 -0.72632 -0.67035 -0.65570 -0.63708 -0.63004 -0.61168 -0.60388 -0.60034 -0.59322 -0.58535 -0.56528 -0.56123 -0.54783 -0.52141 -0.51124 -0.49635 -0.48673 -0.48000 -0.47736 -0.47393 -0.46176 -0.45634 -0.45556 -0.44722 -0.44226 -0.43531 -0.43263 -0.43148 -0.42439 -0.42343 -0.41785 -0.41031 -0.40561 -0.38780 -0.37505 -0.37137 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1.34947 1.36064 1.36940 1.37623 1.39281 1.40172 1.40707 1.41525 1.43066 1.43226 1.44524 1.45811 1.46688 1.47926 1.49006 1.49646 1.50220 1.50985 1.52722 1.53437 1.53894 1.55150 1.55199 1.56744 1.57404 1.58164 1.59315 1.59900 1.60909 1.61751 1.61824 1.62418 1.64234 1.66237 1.66659 1.67173 1.67755 1.69178 1.69848 1.71663 1.72418 1.73297 1.73870 1.74660 1.75339 1.77508 1.78748 1.79383 1.80077 1.80418 1.80718 1.83449 1.84717 1.85606 1.86487 1.86729 1.87710 1.88510 1.90178 1.92261 1.94204 1.94743 1.95377 1.95546 1.96450 1.97470 1.99077 2.00197 2.00745 2.01873 2.02600 2.04263 2.05391 2.06642 2.07567 2.08639 2.11274 2.12044 2.15696 2.16598 2.18392 2.20034 2.21837 2.23705 2.24509 2.26215 2.27466 2.27934 2.28940 2.30656 2.30880 2.32779 2.33803 2.35004 2.36892 2.40160 2.40307 2.42040 2.42902 2.45445 2.46258 2.47202 2.48318 2.51034 2.52045 2.53171 2.55561 2.56530 2.58695 2.59248 2.60357 2.61737 2.62639 2.64923 2.67175 2.68528 2.70568 2.71029 2.72448 2.73333 2.75311 2.76210 2.76736 2.79411 2.80084 2.82035 2.82210 2.82833 2.83734 2.84989 2.85628 2.86476 2.87426 2.87755 2.90028 2.91077 2.91557 2.92385 2.93608 2.96069 2.96541 2.98166 2.98887 3.02475 3.05604 3.09062 3.09651 3.11504 3.12146 3.14729 3.17089 3.17345 3.20611 3.21284 3.22710 3.24478 3.25618 3.27310 3.37632 3.41261 3.50259 3.51920 3.52706 3.56181 3.56887 3.63922 3.67233 3.69190 3.75159 3.75554 3.75725 3.76729 3.77117 3.78847 3.79527 3.80697 3.80959 3.81255 3.82244 3.83227 3.83731 3.84309 3.85301 3.89823 3.92180 3.94695 3.96835 3.97541 3.99392 4.04826 4.06045 4.08237 4.09003 4.14351 4.14943 4.17545 4.18455 4.26515 4.31667 4.39682 4.46206 4.63965 4.67074 4.79007 4.80738 4.82875 4.88105 4.91319 5.07939 5.15350 5.38532 5.43948 5.72076 6.30250 6.33246 6.35287 6.36551 6.38615 6.40590 6.41500 6.47402 6.50893 6.61806 6.64012 6.77043 9.77403 9.81234 23.51693 23.58643 23.63795 23.83333 23.87589 23.88234 23.91258 23.93977 23.95212 23.97657 24.04769 24.07051 24.15646 25.83957 25.90563 26.11412 26.29830 26.60925 26.73900 35.47599 35.53611 35.67549 49.92940 66.74508 66.77465 66.79262 66.82799 215.76631 215.81250 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 33 34 Cl Cl F F F F 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 0.315928 0.377879 -0.127734 -0.136854 -0.150468 -0.157289 0.025584 0.195632 -0.261799 -0.252974 0.625780 -0.639683 -0.901863 0.448963 -0.215018 -0.607113 -0.070830 -0.571931 -0.810411 -0.102553 0.560911 0.238902 -0.038369 0.196914 0.214515 0.205412 0.230117 0.219484 0.189679 0.196956 0.182094 0.191166 0.253857 0.175117 -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 21 22 23 Cl Cl F F F F O N N N C C C C C C C C C C C C C 0.315928 0.377879 -0.127734 -0.136854 -0.150468 -0.157289 0.025584 0.195632 -0.261799 -0.252974 0.822694 -0.219756 -0.452263 0.448963 -0.215018 -0.417434 -0.070830 -0.374975 -0.628317 0.088613 0.560911 0.492759 0.136748 -0.00000 3.96437308e-01 6.24896240e-01 8.84109318e-01 2.47955095e+02 4.31513579e+01 2.48830346e+02 1.16501101e+01 1.17047652e+00 2.84376230e+02 -4.3078 0.0007 0.0009 0.0012 7.0641 14.7382 19.7007 24.3670 29.8727 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 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6650 23.9389 29.5502 37.7413 40.3955 65.8224 75.4265 85.6529 105.2564 119.2288 151.9236 166.5589 173.3502 194.2691 206.0314 215.2599 277.9361 324.9951 333.4544 351.7028 370.8731 397.6351 398.8702 414.3787 428.5535 457.6610 508.3688 542.4084 561.6275 569.7005 588.4926 598.0309 633.8273 658.8029 685.0742 693.9038 714.5269 725.8209 776.5990 816.2906 832.5857 853.4290 875.6778 880.9838 907.3368 925.8849 948.7310 970.9081 987.3953 997.6851 1007.5686 1024.7097 1041.7685 1055.9466 1058.4854 1072.2044 1114.2645 1121.6906 1141.3147 1144.5821 1179.5803 1201.8806 1226.8167 1242.3540 1260.3963 1283.9672 1292.9043 1303.1359 1313.7460 1324.8950 1341.4708 1364.2416 1374.6529 1398.7459 1406.1233 1413.9639 1421.3211 1452.8826 1478.6881 1485.3072 1503.0143 1531.6450 1538.3819 1596.8247 1624.6018 3071.1237 3084.5032 3086.7780 3130.7309 3140.2655 3154.5100 3200.0390 3211.3205 3213.3988 3246.9526 3257.9749 10.7787 13.6325 14.5785 8.5209 8.2897 6.2494 11.2363 8.0293 8.1536 9.9871 11.6109 5.5954 6.7721 7.2568 11.2224 17.1748 3.6910 6.4616 7.4521 15.1287 4.5401 4.1548 7.4306 9.1560 3.4168 3.1510 7.4769 8.3109 4.8607 12.7971 6.8493 4.0302 4.9793 3.8576 4.7048 4.4421 5.8309 4.1948 3.5126 4.1328 1.9558 4.1159 1.4915 1.4391 1.4094 2.0845 6.8516 1.4852 2.3858 11.8606 6.8591 4.0590 2.7779 7.8152 3.3445 7.7895 2.7205 2.8276 3.4210 2.0096 1.7526 1.7004 1.8205 2.1983 1.6249 1.5773 2.2916 2.0574 2.2844 1.8684 2.3423 1.1466 2.2777 1.7975 1.4392 2.1054 2.0315 1.4659 3.2367 1.1629 2.1047 3.5131 1.1604 6.1145 5.9637 1.0827 1.0628 1.0617 1.0902 1.1061 1.1046 1.0890 1.0937 1.0948 1.0965 1.1006 0.0025 0.0046 0.0075 0.0072 0.0080 0.0160 0.0377 0.0347 0.0532 0.0836 0.1579 0.0915 0.1199 0.1614 0.2807 0.4689 0.1680 0.4021 0.4882 1.1026 0.3679 0.3871 0.6965 0.9263 0.3697 0.3889 1.1385 1.4406 0.9033 2.4471 1.3976 0.8492 1.1786 0.9865 1.3010 1.2602 1.7540 1.3020 1.2482 1.6225 0.7988 1.7663 0.6739 0.6581 0.6836 1.0528 3.6335 0.8249 1.3705 6.9557 4.1027 2.5112 1.7762 5.1342 2.2077 5.2761 1.9901 2.0961 2.6255 1.5512 1.4368 1.4472 1.6144 1.9991 1.5208 1.5321 2.2569 2.0585 2.3229 1.9324 2.4834 1.2574 2.5360 2.0721 1.6765 2.4800 2.4180 1.8231 4.1697 1.5116 2.8014 4.8558 1.6181 9.1860 9.2739 6.0166 5.9578 5.9600 6.2957 6.4265 6.4761 6.5701 6.6453 6.6609 6.8107 6.8832 0.8626 0.1703 0.4737 1.3717 0.9697 3.7708 4.7335 0.0138 0.4173 1.9296 0.0280 1.8086 1.8281 6.2963 0.5030 5.5935 7.9539 7.1393 13.2927 2.9288 17.1677 5.4334 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0.058703 0.135168 26 0.112342e+01 0.050543 0.116379 27 0.109411e+01 0.039061 0.089942 28 0.107873e+01 0.032914 0.075786 29 0.107126e+01 0.029896 0.068837 30 0.106835e+01 0.028715 0.066118 31 0.106206e+01 0.026149 0.060210 32 0.105910e+01 0.024938 0.057422 0.100000e+01 0.000000 0.000000 0.280901e+09 8.448553 19.453511 0.125390e+08 7.098262 16.344352 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0076 1.5883 2.2472 2.9305 -153.3848 -157.6946 -141.9344 3.0588 -15.0940 9.8971 -2.3802 -6.6900 9.0702 3.0588 -15.0940 9.8971 148.1403 -30.6440 -8.1905 51.9479 -45.4410 6.4733 39.1840 11.7141 23.0652 0.0430 -5240.7826 -3969.2274 -1728.4694 -38.7046 -355.7059 63.3517 -9.9482 -26.9376 23.2034 -1656.3023 -1221.2754 -872.1081 135.7870 -95.0410 6.4214 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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 -2061.6834136 4.146E-9 1.22E-5 0.2366148 0.2574832 -2061.4259305 -2061.4249863 -2061.5008561 -1.1123333,-4.6613166,5.7736499,-2.0715119,11.8549283,6.9958036 C01 [X(C13H11Cl2F4N3O1)] 0.3342125 -0.6486791 -0.8926503 -0.1162053 0.0296465 -0.0848165 0.0194983 -0.1385232 -0.0310293 -0.0494825 -0.0389486 -1.055422 -0.3599034 0.4004023 0.2480179 0.3807507 -0.641291 -0.349535 0.2279741 -0.3420722 -0.3715126 -0.5302671 -0.0276881 0.1900163 -0.0275222 -0.3936024 0.1447183 0.0013169 -0.0507448 -1.1680454 -0.9304622 0.2790728 0.0303493 0.5900421 -0.8327275 -0.0635012 0.0081479 -0.0842338 -0.4134167 -0.6092051 0.3326852 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EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF46/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tetraconazole CONF46 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 3 3 1 1 1 1 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2354.2140565324 34 34 34 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 -0.0423351764 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.401350 0.000000 6.545068 6.971090 0.000000 6.874410 8.667190 2.185092 0.000000 6.062735 6.477190 2.777796 3.545379 0.000000 6.420801 8.288714 3.542957 2.788353 2.203872 0.000000 4.697724 6.732956 2.256000 2.255117 2.761443 2.763171 0.000000 4.609568 6.575647 5.226790 5.755018 6.772864 7.198616 4.447827 0.000000 5.800809 7.280940 4.809060 5.338043 6.842765 7.235138 4.533820 1.360163 0.000000 6.120904 6.457378 6.254599 7.273977 8.016301 8.848412 6.108033 2.190961 2.257471 0.000000 3.115335 6.087199 4.035728 4.269319 4.767345 4.972843 2.391347 2.511884 3.211002 4.454135 0.000000 3.610077 6.756313 5.155096 5.292419 6.272897 6.393199 3.779260 1.457342 2.461328 3.609987 1.547409 0.000000 4.514352 6.872283 2.837855 2.826358 4.138458 4.135944 1.461527 3.124758 3.174261 4.925342 1.523507 2.529181 0.000000 2.760472 4.569730 4.147589 5.021791 4.494793 5.321650 2.910669 2.966131 3.773016 4.324449 1.518380 2.525514 2.553689 0.000000 1.769242 4.009447 5.354265 6.185016 5.108740 5.982084 3.959627 3.894306 4.933061 5.086742 2.552645 3.324550 3.809285 1.400504 0.000000 4.033514 4.018022 3.615503 5.049957 4.311638 5.582359 3.221054 3.265180 3.708898 4.003436 2.546606 3.394055 2.974874 1.399841 2.381389 0.000000 5.987390 7.358819 1.379818 1.379594 2.366810 2.368446 1.331736 5.340364 5.127924 6.777786 3.618191 4.890460 2.386941 4.017489 5.115059 3.950366 0.000000 2.696137 2.720929 6.003129 7.157700 5.518363 6.766427 4.962443 4.836640 5.825344 5.538115 3.845269 4.550068 4.963843 2.451191 1.391825 2.779758 5.958419 0.000000 4.538988 2.730844 4.489427 6.183794 4.775630 6.408690 4.382725 4.332203 4.809386 4.539647 3.836854 4.597430 4.341768 2.444927 2.770898 1.390282 4.974336 2.421879 0.000000 4.872011 6.045826 6.064247 6.901777 7.500550 8.204702 5.458873 1.345240 2.209086 1.325755 3.475392 2.526267 4.272206 3.397117 4.027101 3.469193 6.340649 4.644923 4.156497 0.000000 3.992165 1.762328 5.614641 7.135683 5.350067 6.942197 5.115602 4.999122 5.751686 5.277116 4.324972 5.054722 5.155098 2.807413 2.386379 2.390939 5.876980 1.388497 1.388946 4.683745 0.000000 6.501486 7.575970 2.356309 2.361903 1.363841 1.364237 2.371490 6.697793 6.600201 8.104186 4.720753 6.144547 3.744495 4.870217 5.700017 4.803454 1.539281 6.363270 5.558910 7.617274 6.281900 0.000000 6.537412 7.169716 5.496840 6.361206 7.598071 8.257973 5.560958 2.096522 1.322406 1.360747 4.254476 3.498981 4.313622 4.445533 5.495734 4.076456 6.060255 6.136812 4.878175 2.101739 5.849535 7.485784 0.000000 2.641568 6.535572 4.616472 4.484123 4.855084 4.731624 2.576201 3.395607 4.174239 5.422922 1.092400 2.116841 2.108683 2.136649 2.682304 3.382396 3.894713 4.057196 4.554872 4.336565 4.802449 4.780486 5.271400 0.000000 3.032559 6.645272 6.071469 6.236784 6.882756 7.035623 4.542182 2.058301 3.307178 3.913344 2.169535 1.089459 3.459846 2.789304 3.117009 3.837548 5.750566 4.295276 4.847971 2.644270 5.018243 6.882967 4.136485 2.394677 0.000000 4.336198 7.828169 5.441686 5.170291 6.707108 6.493591 4.024908 2.074537 2.662679 4.210881 2.181995 1.090943 2.699326 3.472008 4.295624 4.322246 5.050905 5.580048 5.596906 3.278984 6.110863 6.365012 3.853927 2.481404 1.767192 0.000000 5.233887 6.804007 2.445907 2.949841 4.396170 4.703927 2.093868 2.913680 2.579733 4.351068 2.194315 2.856710 1.087876 2.863651 4.248825 2.794065 2.550394 5.237126 4.120028 3.974228 5.161313 4.027232 3.578228 3.049472 3.877973 3.090802 0.000000 5.032665 7.923720 3.459990 2.726695 4.812510 4.317162 2.080805 3.488925 3.420191 5.431021 2.156836 2.743124 1.090812 3.485979 4.639542 4.036948 2.807151 5.888443 5.414931 4.777601 6.189072 4.158903 4.688351 2.415892 3.684334 2.460507 1.773494 0.000000 4.908307 4.855927 2.892913 4.454014 4.269266 5.462718 3.024272 3.156960 3.186093 3.805998 2.750815 3.502443 2.650217 2.151104 3.371203 1.082070 3.487632 3.861584 2.125125 3.539376 3.362364 4.538382 3.551649 3.720966 4.195900 4.266663 2.108647 3.676394 0.000000 2.811220 2.867017 7.010315 8.086119 6.264462 7.457824 5.858094 5.699802 6.777193 6.366437 4.706741 5.329536 5.909534 3.426542 2.154669 3.861307 6.884712 1.081568 3.404427 5.425828 2.155949 7.171474 7.071487 4.747727 4.901187 6.332198 6.261881 6.778507 4.943150 0.000000 5.621174 2.878669 4.580627 6.509735 5.069919 6.878254 4.974196 4.929431 5.174415 4.761260 4.698162 5.404304 4.968644 3.421298 3.853179 2.152221 5.323983 3.403131 1.082293 4.670782 2.153981 5.869612 5.040432 5.494676 5.746570 6.362055 4.548568 6.041459 2.447805 4.300440 0.000000 4.371608 5.651050 6.724184 7.575360 7.823887 8.578353 5.903592 2.131927 3.236006 2.154846 3.747368 2.849677 4.832399 3.446794 3.685576 3.708618 6.905924 4.170757 4.186116 1.078908 4.386169 8.069934 3.159770 4.441470 2.546511 3.707054 4.709628 5.377512 4.066753 4.792105 4.816188 0.000000 7.577492 8.275123 2.609443 2.615089 2.013799 2.013776 3.307681 7.476487 7.221436 8.754089 5.674032 7.037282 4.561710 5.819538 6.703865 5.587952 2.186371 7.298011 6.269066 8.392150 7.083740 1.091042 8.042253 5.805907 7.838299 7.212476 4.672170 4.906871 5.190312 8.124228 6.424107 8.917482 0.000000 7.569742 7.828453 5.727347 6.638674 8.059036 8.743745 6.150066 3.137509 2.102895 2.154339 5.147516 4.486591 4.966207 5.343205 6.454933 4.802891 6.448569 7.035656 5.526050 3.144188 6.608013 7.881382 1.079544 6.180272 5.186572 4.729247 4.089668 5.287691 4.116084 7.996813 5.504059 4.173731 8.311912 0.000000 C13H11Cl2F4N3O 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 0 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5527,-.9643,3.0184;-3.2575,-3.2768,-1.5555;2.7581,.2402,-1.7571;4.1278,1.0744,-.273;3.0812,-2.2909,-.6591;4.4668,-1.4598,.8397;2.2209,.0967,.4294;-1.3521,2.7417,.2846;-.6377,3.453,-.6286;-2.7588,3.1578,-1.3427;.1319,.9464,1.2249;-.7338,2.2015,1.4887;1.4208,1.3176,.5022;-.6785,-.1361,.5344;-1.4854,-1.0283,1.2516;-.7104,-.2479,-.8606;3.2076,.0645,-.4644;-2.2754,-1.9931,.6334;-1.4882,-1.197,-1.5142;-2.6089,2.5708,-.1635;-2.2632,-2.0628,-.7533;3.9602,-1.2773,-.4138;-1.5255,3.6805,-1.5819;.4279,.587,2.2131;-1.5417,1.9485,2.1744;-.1323,2.9894,1.9443;1.2552,1.705,-.5008;1.975,2.0574,1.0813;-.1142,.4234,-1.4645;-2.8825,-2.6683,1.221;-1.4892,-1.2569,-2.5948;-3.3579,2.0274,.3912;4.7691,-1.306,-1.1454;-1.2771,4.2416,-2.4701; 0.2274338 0.1630146 0.1292201 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= 588 RedAO= T EigKep= 1.22D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.02D-07 NBFU= 586 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= 605 604 604 604 605 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68341362201 -2061.68341362190 0.000000000109 -2061.68341362 2 2.055413017073e+03 -9.574574290517e+03 3.103308811467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT1267S 2021-08-25T17:47:49.000 -101.56591 -101.56331 -24.71436 -24.71406 -24.71383 -24.71360 -19.18454 -14.40884 -14.34775 -14.31586 -10.41464 -10.36355 -10.25410 -10.25071 -10.24478 -10.24201 -10.23043 -10.22635 -10.20942 -10.20751 -10.20159 -10.19478 -10.19410 -9.48067 -9.47787 -7.24511 -7.24240 -7.23558 -7.23518 -7.23276 -7.23238 -1.29774 -1.27880 -1.23074 -1.22130 -1.10290 -1.09164 -0.92254 -0.91475 -0.88379 -0.86017 -0.84150 -0.82213 -0.78722 -0.76072 -0.74195 -0.72632 -0.67035 -0.65570 -0.63708 -0.63004 -0.61168 -0.60388 -0.60034 -0.59322 -0.58535 -0.56528 -0.56123 -0.54783 -0.52141 -0.51124 -0.49635 -0.48673 -0.48000 -0.47736 -0.47393 -0.46176 -0.45634 -0.45556 -0.44722 -0.44226 -0.43531 -0.43263 -0.43148 -0.42439 -0.42343 -0.41785 -0.41031 -0.40561 -0.38780 -0.37505 -0.37137 -0.36614 -0.35869 -0.34467 -0.33576 -0.33164 -0.32922 -0.32362 -0.30298 -0.29655 -0.27989 -0.26966 -0.25694 -0.03666 -0.03567 -0.01456 -0.01127 0.00220 0.01120 0.01514 0.01643 0.01989 0.02437 0.03076 0.03340 0.03575 0.03867 0.04450 0.04895 0.05204 0.05579 0.06251 0.06817 0.07155 0.07238 0.07579 0.07828 0.08233 0.08759 0.09187 0.09599 0.09851 0.10307 0.10367 0.10796 0.11165 0.11391 0.11891 0.12073 0.12529 0.12812 0.13155 0.13444 0.13847 0.13959 0.14452 0.14717 0.15096 0.15774 0.15957 0.16574 0.16641 0.17148 0.17317 0.17534 0.17953 0.18322 0.18816 0.19010 0.19081 0.19463 0.19587 0.19978 0.20217 0.20489 0.20807 0.21041 0.21165 0.21589 0.21731 0.21840 0.22179 0.22610 0.23017 0.23506 0.23579 0.23646 0.24023 0.24200 0.24433 0.25149 0.25282 0.25763 0.26092 0.26194 0.26862 0.27238 0.27358 0.27664 0.28244 0.28497 0.29028 0.29244 0.29767 0.30195 0.30346 0.30639 0.30853 0.30996 0.31876 0.31987 0.32436 0.32874 0.33588 0.33744 0.34011 0.34459 0.34682 0.35124 0.35765 0.35856 0.36847 0.37562 0.37735 0.37982 0.39279 0.39704 0.39944 0.40759 0.41179 0.41735 0.42494 0.43372 0.44165 0.44387 0.44830 0.45200 0.45560 0.46038 0.46779 0.47356 0.48159 0.48475 0.49201 0.49808 0.50881 0.51086 0.51167 0.52577 0.53435 0.54266 0.55193 0.56694 0.57144 0.58367 0.59190 0.59542 0.59888 0.60325 0.60822 0.61359 0.61543 0.63056 0.63452 0.64743 0.65127 0.65700 0.66215 0.66791 0.66939 0.67408 0.68294 0.68711 0.69355 0.70101 0.70705 0.71370 0.71955 0.72090 0.72666 0.73142 0.74107 0.74439 0.74809 0.75095 0.75845 0.76956 0.78569 0.79075 0.80058 0.81127 0.82335 0.83284 0.84202 0.85107 0.85810 0.86139 0.86306 0.86787 0.87271 0.88397 0.88851 0.89035 0.90113 0.90641 0.91302 0.92111 0.92439 0.93800 0.93862 0.95101 0.95789 0.96027 0.96684 0.97371 0.98456 0.99609 1.00323 1.00783 1.01992 1.02456 1.03779 1.05281 1.06003 1.06646 1.07365 1.08435 1.09285 1.10930 1.11345 1.12923 1.14774 1.15920 1.16756 1.18284 1.20115 1.21608 1.22276 1.23821 1.25467 1.26444 1.28685 1.29333 1.29969 1.30578 1.31577 1.32319 1.32614 1.33259 1.34947 1.36064 1.36940 1.37623 1.39281 1.40172 1.40707 1.41525 1.43066 1.43226 1.44524 1.45811 1.46688 1.47926 1.49006 1.49646 1.50220 1.50985 1.52722 1.53437 1.53894 1.55150 1.55199 1.56744 1.57404 1.58164 1.59315 1.59900 1.60909 1.61751 1.61824 1.62418 1.64234 1.66237 1.66659 1.67173 1.67755 1.69178 1.69848 1.71663 1.72418 1.73297 1.73870 1.74660 1.75339 1.77508 1.78748 1.79383 1.80077 1.80418 1.80718 1.83449 1.84717 1.85606 1.86487 1.86729 1.87710 1.88510 1.90178 1.92261 1.94204 1.94743 1.95377 1.95546 1.96450 1.97470 1.99077 2.00197 2.00745 2.01873 2.02600 2.04263 2.05391 2.06642 2.07567 2.08639 2.11274 2.12044 2.15696 2.16598 2.18392 2.20034 2.21837 2.23705 2.24509 2.26215 2.27466 2.27934 2.28940 2.30656 2.30880 2.32779 2.33803 2.35004 2.36892 2.40160 2.40307 2.42040 2.42902 2.45445 2.46258 2.47202 2.48318 2.51034 2.52045 2.53171 2.55561 2.56530 2.58695 2.59248 2.60357 2.61737 2.62639 2.64923 2.67175 2.68528 2.70568 2.71029 2.72448 2.73333 2.75311 2.76210 2.76736 2.79411 2.80084 2.82035 2.82210 2.82833 2.83734 2.84989 2.85628 2.86476 2.87426 2.87755 2.90028 2.91077 2.91557 2.92385 2.93608 2.96069 2.96541 2.98166 2.98887 3.02475 3.05604 3.09062 3.09651 3.11504 3.12146 3.14729 3.17089 3.17345 3.20611 3.21284 3.22710 3.24478 3.25618 3.27310 3.37632 3.41261 3.50259 3.51920 3.52706 3.56181 3.56887 3.63922 3.67233 3.69190 3.75159 3.75554 3.75725 3.76729 3.77117 3.78847 3.79527 3.80697 3.80959 3.81255 3.82244 3.83227 3.83731 3.84309 3.85301 3.89823 3.92180 3.94695 3.96835 3.97541 3.99392 4.04826 4.06045 4.08237 4.09003 4.14351 4.14943 4.17545 4.18455 4.26515 4.31667 4.39682 4.46206 4.63965 4.67074 4.79007 4.80738 4.82875 4.88105 4.91319 5.07939 5.15350 5.38532 5.43948 5.72076 6.30250 6.33246 6.35287 6.36551 6.38615 6.40590 6.41500 6.47402 6.50893 6.61806 6.64012 6.77043 9.77403 9.81234 23.51693 23.58643 23.63795 23.83333 23.87589 23.88234 23.91258 23.93977 23.95212 23.97657 24.04769 24.07051 24.15646 25.83957 25.90563 26.11412 26.29830 26.60925 26.73900 35.47599 35.53611 35.67549 49.92940 66.74508 66.77465 66.79262 66.82799 215.76631 215.81250 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 33 34 Cl Cl F F F F 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 0.315928 0.377879 -0.127734 -0.136854 -0.150468 -0.157289 0.025584 0.195632 -0.261799 -0.252974 0.625780 -0.639683 -0.901863 0.448963 -0.215018 -0.607113 -0.070830 -0.571931 -0.810411 -0.102553 0.560911 0.238902 -0.038369 0.196914 0.214515 0.205412 0.230117 0.219484 0.189679 0.196956 0.182094 0.191166 0.253857 0.175117 -0.00000 1.0076 1.5883 2.2472 2.9305 -153.3848 -157.6946 -141.9344 3.0588 -15.0940 9.8971 -2.3802 -6.6900 9.0702 3.0588 -15.0940 9.8971 148.1403 -30.6440 -8.1905 51.9479 -45.4410 6.4733 39.1840 11.7141 23.0652 0.0430 -5240.7826 -3969.2274 -1728.4694 -38.7046 -355.7059 63.3517 -9.9482 -26.9376 23.2034 -1656.3023 -1221.2754 -872.1081 135.7870 -95.0410 6.4214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 PAULAPLA 2021-08-25T00:00:00.000 0 Wavefunction tetraconazole CONF46 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6834136 RMSD=2.120e-09 Dipole=0.3342122,-0.6486789,-0.8926503 Quadrupole=-1.1123326,-4.6613169,5.7736495,-2.071512,11.854928,6.9958032 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6120983632 0.9885664098 -2.9906293774 0 -3.0376672802 3.4091840603 1.6227154204 0 2.8139629388 -0.3795381426 1.6328097473 0 4.0878808054 -1.2863450001 0.1065523177 0 3.2114271691 2.1261939399 0.5016701401 0 4.5007616339 1.2216542486 -1.0399116897 0 2.202834763 -0.2268477472 -0.5334641261 0 -1.479536068 -2.703452793 -0.2339040267 0 -0.7649601218 -3.4404206038 0.6584547766 0 -2.8422257878 -3.042865457 1.4478176483 0 0.0490006697 -0.9850127643 -1.2439050249 0 -0.8825230229 -2.2007493991 -1.4646401344 0 1.3455169029 -1.4100651004 -0.5660771731 0 -0.6848154348 0.1384867991 -0.5334532269 0 -1.476223518 1.061798695 -1.2281337377 0 -0.6594945222 0.2614544894 0.860745973 0 3.2226289412 -0.2338344642 0.3229774821 0 -2.1976189757 2.0663366601 -0.5896435761 0 -1.3681531085 1.2499233282 1.53425717 0 -2.709648589 -2.4716451355 0.2588023274 0 -2.1305592909 2.1451308587 0.7949929917 0 4.0333486878 1.0715437525 0.2329335755 0 -1.626026293 -3.6201520898 1.6458855074 0 0.32409748 -0.6465989637 -2.2454712987 0 -1.7029605867 -1.9155896608 -2.1222780824 0 -0.3350345391 -3.0186558374 -1.9352175635 0 1.1998862302 -1.782370784 0.4456804028 0 1.8434001115 -2.1786689105 -1.1587255048 0 -0.0725624674 -0.4323887386 1.4480857455 0 -2.7947092932 2.7646190732 -1.1603216752 0 -1.3261469948 1.3174083245 2.6136272127 0 -3.4531933726 -1.898289569 -0.2726551176 0 4.8694468423 1.068098069 0.9338626914 0 -1.3706758971 -4.1858223965 2.5291909562 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6121,.9886,-2.9906;-3.0377,3.4092,1.6227;2.814,-.3795,1.6328;4.0879,-1.2863,.1066;3.2114,2.1262,.5017;4.5008,1.2217,-1.0399;2.2028,-.2268,-.5335;-1.4795,-2.7035,-.2339;-.765,-3.4404,.6585;-2.8422,-3.0429,1.4478;.049,-.985,-1.2439;-.8825,-2.2007,-1.4646;1.3455,-1.4101,-.5661;-.6848,.1385,-.5335;-1.4762,1.0618,-1.2281;-.6595,.2615,.8607;3.2226,-.2338,.323;-2.1976,2.0663,-.5896;-1.3682,1.2499,1.5343;-2.7096,-2.4716,.2588;-2.1306,2.1451,.795;4.0333,1.0715,.2329;-1.626,-3.6202,1.6459;.3241,-.6466,-2.2455;-1.703,-1.9156,-2.1223;-.335,-3.0187,-1.9352;1.1999,-1.7824,.4457;1.8434,-2.1787,-1.1587;-.0726,-.4324,1.4481;-2.7947,2.7646,-1.1603;-1.3261,1.3174,2.6136;-3.4532,-1.8983,-.2727;4.8694,1.0681,.9339;-1.3707,-4.1858,2.5292; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF46/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum tetraconazole CONF46 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 3 3 1 1 1 1 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2354.2140565324 34 34 34 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 -0.0423351764 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.401350 0.000000 6.545068 6.971090 0.000000 6.874410 8.667190 2.185092 0.000000 6.062735 6.477190 2.777796 3.545379 0.000000 6.420801 8.288714 3.542957 2.788353 2.203872 0.000000 4.697724 6.732956 2.256000 2.255117 2.761443 2.763171 0.000000 4.609568 6.575647 5.226790 5.755018 6.772864 7.198616 4.447827 0.000000 5.800809 7.280940 4.809060 5.338043 6.842765 7.235138 4.533820 1.360163 0.000000 6.120904 6.457378 6.254599 7.273977 8.016301 8.848412 6.108033 2.190961 2.257471 0.000000 3.115335 6.087199 4.035728 4.269319 4.767345 4.972843 2.391347 2.511884 3.211002 4.454135 0.000000 3.610077 6.756313 5.155096 5.292419 6.272897 6.393199 3.779260 1.457342 2.461328 3.609987 1.547409 0.000000 4.514352 6.872283 2.837855 2.826358 4.138458 4.135944 1.461527 3.124758 3.174261 4.925342 1.523507 2.529181 0.000000 2.760472 4.569730 4.147589 5.021791 4.494793 5.321650 2.910669 2.966131 3.773016 4.324449 1.518380 2.525514 2.553689 0.000000 1.769242 4.009447 5.354265 6.185016 5.108740 5.982084 3.959627 3.894306 4.933061 5.086742 2.552645 3.324550 3.809285 1.400504 0.000000 4.033514 4.018022 3.615503 5.049957 4.311638 5.582359 3.221054 3.265180 3.708898 4.003436 2.546606 3.394055 2.974874 1.399841 2.381389 0.000000 5.987390 7.358819 1.379818 1.379594 2.366810 2.368446 1.331736 5.340364 5.127924 6.777786 3.618191 4.890460 2.386941 4.017489 5.115059 3.950366 0.000000 2.696137 2.720929 6.003129 7.157700 5.518363 6.766427 4.962443 4.836640 5.825344 5.538115 3.845269 4.550068 4.963843 2.451191 1.391825 2.779758 5.958419 0.000000 4.538988 2.730844 4.489427 6.183794 4.775630 6.408690 4.382725 4.332203 4.809386 4.539647 3.836854 4.597430 4.341768 2.444927 2.770898 1.390282 4.974336 2.421879 0.000000 4.872011 6.045826 6.064247 6.901777 7.500550 8.204702 5.458873 1.345240 2.209086 1.325755 3.475392 2.526267 4.272206 3.397117 4.027101 3.469193 6.340649 4.644923 4.156497 0.000000 3.992165 1.762328 5.614641 7.135683 5.350067 6.942197 5.115602 4.999122 5.751686 5.277116 4.324972 5.054722 5.155098 2.807413 2.386379 2.390939 5.876980 1.388497 1.388946 4.683745 0.000000 6.501486 7.575970 2.356309 2.361903 1.363841 1.364237 2.371490 6.697793 6.600201 8.104186 4.720753 6.144547 3.744495 4.870217 5.700017 4.803454 1.539281 6.363270 5.558910 7.617274 6.281900 0.000000 6.537412 7.169716 5.496840 6.361206 7.598071 8.257973 5.560958 2.096522 1.322406 1.360747 4.254476 3.498981 4.313622 4.445533 5.495734 4.076456 6.060255 6.136812 4.878175 2.101739 5.849535 7.485784 0.000000 2.641568 6.535572 4.616472 4.484123 4.855084 4.731624 2.576201 3.395607 4.174239 5.422922 1.092400 2.116841 2.108683 2.136649 2.682304 3.382396 3.894713 4.057196 4.554872 4.336565 4.802449 4.780486 5.271400 0.000000 3.032559 6.645272 6.071469 6.236784 6.882756 7.035623 4.542182 2.058301 3.307178 3.913344 2.169535 1.089459 3.459846 2.789304 3.117009 3.837548 5.750566 4.295276 4.847971 2.644270 5.018243 6.882967 4.136485 2.394677 0.000000 4.336198 7.828169 5.441686 5.170291 6.707108 6.493591 4.024908 2.074537 2.662679 4.210881 2.181995 1.090943 2.699326 3.472008 4.295624 4.322246 5.050905 5.580048 5.596906 3.278984 6.110863 6.365012 3.853927 2.481404 1.767192 0.000000 5.233887 6.804007 2.445907 2.949841 4.396170 4.703927 2.093868 2.913680 2.579733 4.351068 2.194315 2.856710 1.087876 2.863651 4.248825 2.794065 2.550394 5.237126 4.120028 3.974228 5.161313 4.027232 3.578228 3.049472 3.877973 3.090802 0.000000 5.032665 7.923720 3.459990 2.726695 4.812510 4.317162 2.080805 3.488925 3.420191 5.431021 2.156836 2.743124 1.090812 3.485979 4.639542 4.036948 2.807151 5.888443 5.414931 4.777601 6.189072 4.158903 4.688351 2.415892 3.684334 2.460507 1.773494 0.000000 4.908307 4.855927 2.892913 4.454014 4.269266 5.462718 3.024272 3.156960 3.186093 3.805998 2.750815 3.502443 2.650217 2.151104 3.371203 1.082070 3.487632 3.861584 2.125125 3.539376 3.362364 4.538382 3.551649 3.720966 4.195900 4.266663 2.108647 3.676394 0.000000 2.811220 2.867017 7.010315 8.086119 6.264462 7.457824 5.858094 5.699802 6.777193 6.366437 4.706741 5.329536 5.909534 3.426542 2.154669 3.861307 6.884712 1.081568 3.404427 5.425828 2.155949 7.171474 7.071487 4.747727 4.901187 6.332198 6.261881 6.778507 4.943150 0.000000 5.621174 2.878669 4.580627 6.509735 5.069919 6.878254 4.974196 4.929431 5.174415 4.761260 4.698162 5.404304 4.968644 3.421298 3.853179 2.152221 5.323983 3.403131 1.082293 4.670782 2.153981 5.869612 5.040432 5.494676 5.746570 6.362055 4.548568 6.041459 2.447805 4.300440 0.000000 4.371608 5.651050 6.724184 7.575360 7.823887 8.578353 5.903592 2.131927 3.236006 2.154846 3.747368 2.849677 4.832399 3.446794 3.685576 3.708618 6.905924 4.170757 4.186116 1.078908 4.386169 8.069934 3.159770 4.441470 2.546511 3.707054 4.709628 5.377512 4.066753 4.792105 4.816188 0.000000 7.577492 8.275123 2.609443 2.615089 2.013799 2.013776 3.307681 7.476487 7.221436 8.754089 5.674032 7.037282 4.561710 5.819538 6.703865 5.587952 2.186371 7.298011 6.269066 8.392150 7.083740 1.091042 8.042253 5.805907 7.838299 7.212476 4.672170 4.906871 5.190312 8.124228 6.424107 8.917482 0.000000 7.569742 7.828453 5.727347 6.638674 8.059036 8.743745 6.150066 3.137509 2.102895 2.154339 5.147516 4.486591 4.966207 5.343205 6.454933 4.802891 6.448569 7.035656 5.526050 3.144188 6.608013 7.881382 1.079544 6.180272 5.186572 4.729247 4.089668 5.287691 4.116084 7.996813 5.504059 4.173731 8.311912 0.000000 C13H11Cl2F4N3O 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 0 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5527,-.9643,3.0184;-3.2575,-3.2768,-1.5555;2.7581,.2402,-1.7571;4.1278,1.0744,-.273;3.0812,-2.2909,-.6591;4.4668,-1.4598,.8397;2.2209,.0967,.4294;-1.3521,2.7417,.2846;-.6377,3.453,-.6286;-2.7588,3.1578,-1.3427;.1319,.9464,1.2249;-.7338,2.2015,1.4887;1.4208,1.3176,.5022;-.6785,-.1361,.5344;-1.4854,-1.0283,1.2516;-.7104,-.2479,-.8606;3.2076,.0645,-.4644;-2.2754,-1.9931,.6334;-1.4882,-1.197,-1.5142;-2.6089,2.5708,-.1635;-2.2632,-2.0628,-.7533;3.9602,-1.2773,-.4138;-1.5255,3.6805,-1.5819;.4279,.587,2.2131;-1.5417,1.9485,2.1744;-.1323,2.9894,1.9443;1.2552,1.705,-.5008;1.975,2.0574,1.0813;-.1142,.4234,-1.4645;-2.8825,-2.6683,1.221;-1.4892,-1.2569,-2.5948;-3.3579,2.0274,.3912;4.7691,-1.306,-1.1454;-1.2771,4.2416,-2.4701; 0.2274338 0.1630146 0.1292201 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= 588 RedAO= T EigKep= 1.22D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.02D-07 NBFU= 586 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= 605 604 604 604 605 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68341362201 -2061.68341362189 0.000000000113 -2061.68341362 2 2.055413017073e+03 -9.574574290517e+03 3.103308811467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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 5.0154 247.21 0.0071 0.000 93 96 -0.39319 94 95 0.56208 94 96 -0.12090 -2061.49910019 2 Singlet-A 5.5379 223.88 0.1275 0.000 93 95 0.31678 94 95 0.14470 94 96 0.60445 3 Singlet-A 5.6757 218.45 0.0000 0.000 94 97 -0.17970 94 98 0.67072 4 Singlet-A 5.9204 209.42 0.0767 0.000 92 95 0.53441 93 95 0.23590 93 96 -0.13575 94 97 0.32994 5 Singlet-A 5.9412 208.69 0.0121 0.000 92 95 -0.33527 92 96 -0.21849 93 96 -0.14848 94 97 0.52530 94 98 0.14301 6 Singlet-A 5.9710 207.64 0.0112 0.000 92 95 -0.18134 92 96 0.62230 93 96 0.16205 94 97 0.19313 7 Singlet-A 5.9926 206.89 0.0000 0.000 93 97 -0.17674 93 98 0.65774 8 Singlet-A 6.1324 202.18 0.5003 0.000 92 96 -0.23041 93 95 0.22666 93 96 0.45426 94 95 0.33614 94 96 -0.15941 94 97 0.13584 9 Singlet-A 6.1504 201.59 0.4530 0.000 92 95 -0.25177 93 95 0.49868 93 96 -0.21906 94 95 -0.11358 94 96 -0.27027 94 97 -0.13435 10 Singlet-A 6.2941 196.98 0.0054 0.000 91 95 -0.19269 91 96 -0.18009 91 97 0.61727 91 98 0.14951 PT36613.300S 2021-08-25T18:13:23.000 -101.56591 -101.56331 -24.71436 -24.71406 -24.71383 -24.71360 -19.18454 -14.40884 -14.34775 -14.31586 -10.41464 -10.36355 -10.25410 -10.25071 -10.24478 -10.24201 -10.23043 -10.22635 -10.20942 -10.20751 -10.20159 -10.19478 -10.19410 -9.48067 -9.47787 -7.24511 -7.24240 -7.23558 -7.23518 -7.23276 -7.23238 -1.29774 -1.27880 -1.23074 -1.22130 -1.10290 -1.09164 -0.92254 -0.91475 -0.88379 -0.86017 -0.84150 -0.82213 -0.78722 -0.76072 -0.74195 -0.72632 -0.67035 -0.65570 -0.63708 -0.63004 -0.61168 -0.60388 -0.60034 -0.59322 -0.58535 -0.56528 -0.56123 -0.54783 -0.52141 -0.51124 -0.49635 -0.48673 -0.48000 -0.47736 -0.47393 -0.46176 -0.45634 -0.45556 -0.44722 -0.44226 -0.43531 -0.43263 -0.43148 -0.42439 -0.42343 -0.41785 -0.41031 -0.40561 -0.38780 -0.37505 -0.37137 -0.36614 -0.35869 -0.34467 -0.33576 -0.33164 -0.32922 -0.32362 -0.30298 -0.29655 -0.27989 -0.26966 -0.25694 -0.03666 -0.03567 -0.01456 -0.01127 0.00220 0.01120 0.01514 0.01643 0.01989 0.02437 0.03076 0.03340 0.03575 0.03867 0.04450 0.04895 0.05204 0.05579 0.06251 0.06817 0.07155 0.07238 0.07579 0.07828 0.08233 0.08759 0.09187 0.09599 0.09851 0.10307 0.10367 0.10796 0.11165 0.11391 0.11891 0.12073 0.12529 0.12812 0.13155 0.13444 0.13847 0.13959 0.14452 0.14717 0.15096 0.15774 0.15957 0.16574 0.16641 0.17148 0.17317 0.17534 0.17953 0.18322 0.18816 0.19010 0.19081 0.19463 0.19587 0.19978 0.20217 0.20489 0.20807 0.21041 0.21165 0.21589 0.21731 0.21840 0.22179 0.22610 0.23017 0.23506 0.23579 0.23646 0.24023 0.24200 0.24433 0.25149 0.25282 0.25763 0.26092 0.26194 0.26862 0.27238 0.27358 0.27664 0.28244 0.28497 0.29028 0.29244 0.29767 0.30195 0.30346 0.30639 0.30853 0.30996 0.31876 0.31987 0.32436 0.32874 0.33588 0.33744 0.34011 0.34459 0.34682 0.35124 0.35765 0.35856 0.36847 0.37562 0.37735 0.37982 0.39279 0.39704 0.39944 0.40759 0.41179 0.41735 0.42494 0.43372 0.44165 0.44387 0.44830 0.45200 0.45560 0.46038 0.46779 0.47356 0.48159 0.48475 0.49201 0.49808 0.50881 0.51086 0.51167 0.52577 0.53435 0.54266 0.55193 0.56694 0.57144 0.58367 0.59190 0.59542 0.59888 0.60325 0.60822 0.61359 0.61543 0.63056 0.63452 0.64743 0.65127 0.65700 0.66215 0.66791 0.66939 0.67408 0.68294 0.68711 0.69355 0.70101 0.70705 0.71370 0.71955 0.72090 0.72666 0.73142 0.74107 0.74439 0.74809 0.75095 0.75845 0.76956 0.78569 0.79075 0.80058 0.81127 0.82335 0.83284 0.84202 0.85107 0.85810 0.86139 0.86306 0.86787 0.87271 0.88397 0.88851 0.89035 0.90113 0.90641 0.91302 0.92111 0.92439 0.93800 0.93862 0.95101 0.95789 0.96027 0.96684 0.97371 0.98456 0.99609 1.00323 1.00783 1.01992 1.02456 1.03779 1.05281 1.06003 1.06646 1.07365 1.08435 1.09285 1.10930 1.11345 1.12923 1.14774 1.15920 1.16756 1.18284 1.20115 1.21608 1.22276 1.23821 1.25467 1.26444 1.28685 1.29333 1.29969 1.30578 1.31577 1.32319 1.32614 1.33259 1.34947 1.36064 1.36940 1.37623 1.39281 1.40172 1.40707 1.41525 1.43066 1.43226 1.44524 1.45811 1.46688 1.47926 1.49006 1.49646 1.50220 1.50985 1.52722 1.53437 1.53894 1.55150 1.55199 1.56744 1.57404 1.58164 1.59315 1.59900 1.60909 1.61751 1.61824 1.62418 1.64234 1.66237 1.66659 1.67173 1.67755 1.69178 1.69848 1.71663 1.72418 1.73297 1.73870 1.74660 1.75339 1.77508 1.78748 1.79383 1.80077 1.80418 1.80718 1.83449 1.84717 1.85606 1.86487 1.86729 1.87710 1.88510 1.90178 1.92261 1.94204 1.94743 1.95377 1.95546 1.96450 1.97470 1.99077 2.00197 2.00745 2.01873 2.02600 2.04263 2.05391 2.06642 2.07567 2.08639 2.11274 2.12044 2.15696 2.16598 2.18392 2.20034 2.21837 2.23705 2.24509 2.26215 2.27466 2.27934 2.28940 2.30656 2.30880 2.32779 2.33803 2.35004 2.36892 2.40160 2.40307 2.42040 2.42902 2.45445 2.46258 2.47202 2.48318 2.51034 2.52045 2.53171 2.55561 2.56530 2.58695 2.59248 2.60357 2.61737 2.62639 2.64923 2.67175 2.68528 2.70568 2.71029 2.72448 2.73333 2.75311 2.76210 2.76736 2.79411 2.80084 2.82035 2.82210 2.82833 2.83734 2.84989 2.85628 2.86476 2.87426 2.87755 2.90028 2.91077 2.91557 2.92385 2.93608 2.96069 2.96541 2.98166 2.98887 3.02475 3.05604 3.09062 3.09651 3.11504 3.12146 3.14729 3.17089 3.17345 3.20611 3.21284 3.22710 3.24478 3.25618 3.27310 3.37632 3.41261 3.50259 3.51920 3.52706 3.56181 3.56887 3.63922 3.67233 3.69190 3.75159 3.75554 3.75725 3.76729 3.77117 3.78847 3.79527 3.80697 3.80959 3.81255 3.82244 3.83227 3.83731 3.84309 3.85301 3.89823 3.92180 3.94695 3.96835 3.97541 3.99392 4.04826 4.06045 4.08237 4.09003 4.14351 4.14943 4.17545 4.18455 4.26515 4.31667 4.39682 4.46206 4.63965 4.67074 4.79007 4.80738 4.82875 4.88105 4.91319 5.07939 5.15350 5.38532 5.43948 5.72076 6.30250 6.33246 6.35287 6.36551 6.38615 6.40590 6.41500 6.47402 6.50893 6.61806 6.64012 6.77043 9.77403 9.81234 23.51693 23.58643 23.63795 23.83333 23.87589 23.88234 23.91258 23.93977 23.95212 23.97657 24.04769 24.07051 24.15646 25.83957 25.90563 26.11412 26.29830 26.60925 26.73900 35.47599 35.53611 35.67549 49.92940 66.74508 66.77465 66.79262 66.82799 215.76631 215.81250 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 33 34 Cl Cl F F F F 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 0.315928 0.377879 -0.127734 -0.136854 -0.150468 -0.157289 0.025584 0.195632 -0.261799 -0.252974 0.625780 -0.639683 -0.901863 0.448963 -0.215018 -0.607113 -0.070830 -0.571931 -0.810411 -0.102553 0.560911 0.238902 -0.038369 0.196914 0.214515 0.205412 0.230117 0.219484 0.189679 0.196956 0.182094 0.191166 0.253857 0.175117 -0.00000 1.0076 1.5883 2.2472 2.9305 -153.3848 -157.6946 -141.9344 3.0588 -15.0940 9.8971 -2.3802 -6.6900 9.0702 3.0588 -15.0940 9.8971 148.1403 -30.6440 -8.1905 51.9479 -45.4410 6.4733 39.1840 11.7141 23.0652 0.0430 -5240.7826 -3969.2274 -1728.4694 -38.7046 -355.7059 63.3517 -9.9482 -26.9376 23.2034 -1656.3023 -1221.2754 -872.1081 135.7870 -95.0410 6.4214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 PAULAPLA 2021-08-25T00:00:00.000 0 Electronic spectrum tetraconazole CONF46 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6834136 RMSD=2.163e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6120983632 0.9885664098 -2.9906293774 0 -3.0376672802 3.4091840603 1.6227154204 0 2.8139629388 -0.3795381426 1.6328097473 0 4.0878808054 -1.2863450001 0.1065523177 0 3.2114271691 2.1261939399 0.5016701401 0 4.5007616339 1.2216542486 -1.0399116897 0 2.202834763 -0.2268477472 -0.5334641261 0 -1.479536068 -2.703452793 -0.2339040267 0 -0.7649601218 -3.4404206038 0.6584547766 0 -2.8422257878 -3.042865457 1.4478176483 0 0.0490006697 -0.9850127643 -1.2439050249 0 -0.8825230229 -2.2007493991 -1.4646401344 0 1.3455169029 -1.4100651004 -0.5660771731 0 -0.6848154348 0.1384867991 -0.5334532269 0 -1.476223518 1.061798695 -1.2281337377 0 -0.6594945222 0.2614544894 0.860745973 0 3.2226289412 -0.2338344642 0.3229774821 0 -2.1976189757 2.0663366601 -0.5896435761 0 -1.3681531085 1.2499233282 1.53425717 0 -2.709648589 -2.4716451355 0.2588023274 0 -2.1305592909 2.1451308587 0.7949929917 0 4.0333486878 1.0715437525 0.2329335755 0 -1.626026293 -3.6201520898 1.6458855074 0 0.32409748 -0.6465989637 -2.2454712987 0 -1.7029605867 -1.9155896608 -2.1222780824 0 -0.3350345391 -3.0186558374 -1.9352175635 0 1.1998862302 -1.782370784 0.4456804028 0 1.8434001115 -2.1786689105 -1.1587255048 0 -0.0725624674 -0.4323887386 1.4480857455 0 -2.7947092932 2.7646190732 -1.1603216752 0 -1.3261469948 1.3174083245 2.6136272127 0 -3.4531933726 -1.898289569 -0.2726551176 0 4.8694468423 1.068098069 0.9338626914 0 -1.3706758971 -4.1858223965 2.5291909562 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6121,.9886,-2.9906;-3.0377,3.4092,1.6227;2.814,-.3795,1.6328;4.0879,-1.2863,.1066;3.2114,2.1262,.5017;4.5008,1.2217,-1.0399;2.2028,-.2268,-.5335;-1.4795,-2.7035,-.2339;-.765,-3.4404,.6585;-2.8422,-3.0429,1.4478;.049,-.985,-1.2439;-.8825,-2.2007,-1.4646;1.3455,-1.4101,-.5661;-.6848,.1385,-.5335;-1.4762,1.0618,-1.2281;-.6595,.2615,.8607;3.2226,-.2338,.323;-2.1976,2.0663,-.5896;-1.3682,1.2499,1.5343;-2.7096,-2.4716,.2588;-2.1306,2.1451,.795;4.0333,1.0715,.2329;-1.626,-3.6202,1.6459;.3241,-.6466,-2.2455;-1.703,-1.9156,-2.1223;-.335,-3.0187,-1.9352;1.1999,-1.7824,.4457;1.8434,-2.1787,-1.1587;-.0726,-.4324,1.4481;-2.7947,2.7646,-1.1603;-1.3261,1.3174,2.6136;-3.4532,-1.8983,-.2727;4.8694,1.0681,.9339;-1.3707,-4.1858,2.5292; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF46/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tetraconazole CONF46 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 3 3 1 1 1 1 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1150 A 1012 A 1012 1489 1150 94 94 2354.2140565324 34 34 34 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 -0.0423351764 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.401350 0.000000 6.545068 6.971090 0.000000 6.874410 8.667190 2.185092 0.000000 6.062735 6.477190 2.777796 3.545379 0.000000 6.420801 8.288714 3.542957 2.788353 2.203872 0.000000 4.697724 6.732956 2.256000 2.255117 2.761443 2.763171 0.000000 4.609568 6.575647 5.226790 5.755018 6.772864 7.198616 4.447827 0.000000 5.800809 7.280940 4.809060 5.338043 6.842765 7.235138 4.533820 1.360163 0.000000 6.120904 6.457378 6.254599 7.273977 8.016301 8.848412 6.108033 2.190961 2.257471 0.000000 3.115335 6.087199 4.035728 4.269319 4.767345 4.972843 2.391347 2.511884 3.211002 4.454135 0.000000 3.610077 6.756313 5.155096 5.292419 6.272897 6.393199 3.779260 1.457342 2.461328 3.609987 1.547409 0.000000 4.514352 6.872283 2.837855 2.826358 4.138458 4.135944 1.461527 3.124758 3.174261 4.925342 1.523507 2.529181 0.000000 2.760472 4.569730 4.147589 5.021791 4.494793 5.321650 2.910669 2.966131 3.773016 4.324449 1.518380 2.525514 2.553689 0.000000 1.769242 4.009447 5.354265 6.185016 5.108740 5.982084 3.959627 3.894306 4.933061 5.086742 2.552645 3.324550 3.809285 1.400504 0.000000 4.033514 4.018022 3.615503 5.049957 4.311638 5.582359 3.221054 3.265180 3.708898 4.003436 2.546606 3.394055 2.974874 1.399841 2.381389 0.000000 5.987390 7.358819 1.379818 1.379594 2.366810 2.368446 1.331736 5.340364 5.127924 6.777786 3.618191 4.890460 2.386941 4.017489 5.115059 3.950366 0.000000 2.696137 2.720929 6.003129 7.157700 5.518363 6.766427 4.962443 4.836640 5.825344 5.538115 3.845269 4.550068 4.963843 2.451191 1.391825 2.779758 5.958419 0.000000 4.538988 2.730844 4.489427 6.183794 4.775630 6.408690 4.382725 4.332203 4.809386 4.539647 3.836854 4.597430 4.341768 2.444927 2.770898 1.390282 4.974336 2.421879 0.000000 4.872011 6.045826 6.064247 6.901777 7.500550 8.204702 5.458873 1.345240 2.209086 1.325755 3.475392 2.526267 4.272206 3.397117 4.027101 3.469193 6.340649 4.644923 4.156497 0.000000 3.992165 1.762328 5.614641 7.135683 5.350067 6.942197 5.115602 4.999122 5.751686 5.277116 4.324972 5.054722 5.155098 2.807413 2.386379 2.390939 5.876980 1.388497 1.388946 4.683745 0.000000 6.501486 7.575970 2.356309 2.361903 1.363841 1.364237 2.371490 6.697793 6.600201 8.104186 4.720753 6.144547 3.744495 4.870217 5.700017 4.803454 1.539281 6.363270 5.558910 7.617274 6.281900 0.000000 6.537412 7.169716 5.496840 6.361206 7.598071 8.257973 5.560958 2.096522 1.322406 1.360747 4.254476 3.498981 4.313622 4.445533 5.495734 4.076456 6.060255 6.136812 4.878175 2.101739 5.849535 7.485784 0.000000 2.641568 6.535572 4.616472 4.484123 4.855084 4.731624 2.576201 3.395607 4.174239 5.422922 1.092400 2.116841 2.108683 2.136649 2.682304 3.382396 3.894713 4.057196 4.554872 4.336565 4.802449 4.780486 5.271400 0.000000 3.032559 6.645272 6.071469 6.236784 6.882756 7.035623 4.542182 2.058301 3.307178 3.913344 2.169535 1.089459 3.459846 2.789304 3.117009 3.837548 5.750566 4.295276 4.847971 2.644270 5.018243 6.882967 4.136485 2.394677 0.000000 4.336198 7.828169 5.441686 5.170291 6.707108 6.493591 4.024908 2.074537 2.662679 4.210881 2.181995 1.090943 2.699326 3.472008 4.295624 4.322246 5.050905 5.580048 5.596906 3.278984 6.110863 6.365012 3.853927 2.481404 1.767192 0.000000 5.233887 6.804007 2.445907 2.949841 4.396170 4.703927 2.093868 2.913680 2.579733 4.351068 2.194315 2.856710 1.087876 2.863651 4.248825 2.794065 2.550394 5.237126 4.120028 3.974228 5.161313 4.027232 3.578228 3.049472 3.877973 3.090802 0.000000 5.032665 7.923720 3.459990 2.726695 4.812510 4.317162 2.080805 3.488925 3.420191 5.431021 2.156836 2.743124 1.090812 3.485979 4.639542 4.036948 2.807151 5.888443 5.414931 4.777601 6.189072 4.158903 4.688351 2.415892 3.684334 2.460507 1.773494 0.000000 4.908307 4.855927 2.892913 4.454014 4.269266 5.462718 3.024272 3.156960 3.186093 3.805998 2.750815 3.502443 2.650217 2.151104 3.371203 1.082070 3.487632 3.861584 2.125125 3.539376 3.362364 4.538382 3.551649 3.720966 4.195900 4.266663 2.108647 3.676394 0.000000 2.811220 2.867017 7.010315 8.086119 6.264462 7.457824 5.858094 5.699802 6.777193 6.366437 4.706741 5.329536 5.909534 3.426542 2.154669 3.861307 6.884712 1.081568 3.404427 5.425828 2.155949 7.171474 7.071487 4.747727 4.901187 6.332198 6.261881 6.778507 4.943150 0.000000 5.621174 2.878669 4.580627 6.509735 5.069919 6.878254 4.974196 4.929431 5.174415 4.761260 4.698162 5.404304 4.968644 3.421298 3.853179 2.152221 5.323983 3.403131 1.082293 4.670782 2.153981 5.869612 5.040432 5.494676 5.746570 6.362055 4.548568 6.041459 2.447805 4.300440 0.000000 4.371608 5.651050 6.724184 7.575360 7.823887 8.578353 5.903592 2.131927 3.236006 2.154846 3.747368 2.849677 4.832399 3.446794 3.685576 3.708618 6.905924 4.170757 4.186116 1.078908 4.386169 8.069934 3.159770 4.441470 2.546511 3.707054 4.709628 5.377512 4.066753 4.792105 4.816188 0.000000 7.577492 8.275123 2.609443 2.615089 2.013799 2.013776 3.307681 7.476487 7.221436 8.754089 5.674032 7.037282 4.561710 5.819538 6.703865 5.587952 2.186371 7.298011 6.269066 8.392150 7.083740 1.091042 8.042253 5.805907 7.838299 7.212476 4.672170 4.906871 5.190312 8.124228 6.424107 8.917482 0.000000 7.569742 7.828453 5.727347 6.638674 8.059036 8.743745 6.150066 3.137509 2.102895 2.154339 5.147516 4.486591 4.966207 5.343205 6.454933 4.802891 6.448569 7.035656 5.526050 3.144188 6.608013 7.881382 1.079544 6.180272 5.186572 4.729247 4.089668 5.287691 4.116084 7.996813 5.504059 4.173731 8.311912 0.000000 C13H11Cl2F4N3O 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 0 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5527,-.9643,3.0184;-3.2575,-3.2768,-1.5555;2.7581,.2402,-1.7571;4.1278,1.0744,-.273;3.0812,-2.2909,-.6591;4.4668,-1.4598,.8397;2.2209,.0967,.4294;-1.3521,2.7417,.2846;-.6377,3.453,-.6286;-2.7588,3.1578,-1.3427;.1319,.9464,1.2249;-.7338,2.2015,1.4887;1.4208,1.3176,.5022;-.6785,-.1361,.5344;-1.4854,-1.0283,1.2516;-.7104,-.2479,-.8606;3.2076,.0645,-.4644;-2.2754,-1.9931,.6334;-1.4882,-1.197,-1.5142;-2.6089,2.5708,-.1635;-2.2632,-2.0628,-.7533;3.9602,-1.2773,-.4138;-1.5255,3.6805,-1.5819;.4279,.587,2.2131;-1.5417,1.9485,2.1744;-.1323,2.9894,1.9443;1.2552,1.705,-.5008;1.975,2.0574,1.0813;-.1142,.4234,-1.4645;-2.8825,-2.6683,1.221;-1.4892,-1.2569,-2.5948;-3.3579,2.0274,.3912;4.7691,-1.306,-1.1454;-1.2771,4.2416,-2.4701; 0.2274338 0.1630146 0.1292201 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= 1012 RedAO= T EigKep= 1.23D-06 NBF= 1012 NBsUse= 1008 1.00D-06 EigRej= 9.48D-07 NBFU= 1008 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= 1130 1124 1125 1130 1130 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68646908206 -2061.76722785482 -0.080758772761 -2061.76711695633 0.000110898489 -2061.76797240958 -0.000855453253 -2061.76803052760 -0.000058118020 -2061.76803380410 -0.000003276501 -2061.76803456741 -0.000000763303 -2061.76803461627 -0.000000048867 -2061.76803462367 -0.000000007392 -2061.76803462426 -0.000000000588 -2061.76803462403 0.000000000225 -2061.76803462413 -0.000000000095 -2061.76803462 12 2.054997092210e+03 -9.574802011344e+03 3.103867836154e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT35662.600S 2021-08-25T18:38:15.000 -101.56382 -101.56131 -24.71272 -24.71245 -24.71146 -24.71120 -19.18195 -14.40717 -14.34614 -14.31444 -10.40899 -10.35864 -10.25196 -10.24855 -10.24224 -10.23917 -10.22814 -10.22417 -10.20753 -10.20517 -10.19954 -10.19293 -10.19228 -9.47867 -9.47600 -7.24241 -7.23981 -7.23398 -7.23354 -7.23128 -7.23089 -1.29207 -1.27357 -1.22634 -1.21695 -1.09777 -1.08722 -0.91942 -0.91152 -0.88052 -0.85711 -0.83873 -0.81915 -0.78371 -0.75854 -0.73967 -0.72310 -0.66720 -0.65299 -0.63440 -0.62761 -0.60956 -0.60047 -0.59675 -0.59014 -0.58299 -0.56231 -0.55805 -0.54582 -0.51939 -0.50898 -0.49470 -0.48455 -0.47782 -0.47515 -0.47198 -0.45956 -0.45481 -0.45374 -0.44531 -0.44041 -0.43373 -0.43062 -0.43009 -0.42259 -0.42184 -0.41580 -0.40891 -0.40420 -0.38598 -0.37313 -0.37075 -0.36337 -0.35687 -0.34347 -0.33429 -0.33104 -0.32816 -0.32249 -0.30197 -0.29554 -0.27864 -0.26900 -0.25613 -0.03729 -0.03666 -0.01404 -0.01275 0.00111 0.01048 0.01428 0.01546 0.01892 0.02405 0.03043 0.03259 0.03469 0.03687 0.04337 0.04657 0.05116 0.05476 0.06090 0.06658 0.06966 0.07054 0.07467 0.07745 0.08109 0.08615 0.09003 0.09419 0.09709 0.10060 0.10236 0.10522 0.10946 0.11152 0.11625 0.11898 0.12191 0.12621 0.12948 0.13185 0.13408 0.13563 0.14143 0.14424 0.14764 0.15452 0.15757 0.16014 0.16276 0.16598 0.16738 0.17110 0.17623 0.17774 0.18330 0.18565 0.18693 0.19078 0.19440 0.19663 0.19765 0.20009 0.20198 0.20477 0.20548 0.20836 0.21098 0.21341 0.21578 0.22133 0.22280 0.22717 0.22778 0.22993 0.23185 0.23505 0.23585 0.24320 0.24605 0.24626 0.24972 0.25207 0.25689 0.26132 0.26554 0.26589 0.27033 0.27480 0.27538 0.27896 0.28136 0.28830 0.28982 0.29384 0.29585 0.30064 0.30163 0.30251 0.30795 0.30966 0.31413 0.31957 0.32172 0.32522 0.33060 0.33362 0.33517 0.33882 0.34432 0.34971 0.35477 0.35719 0.36101 0.36287 0.36745 0.36866 0.37370 0.37568 0.37779 0.38673 0.38735 0.39123 0.39692 0.39754 0.40397 0.40813 0.41269 0.41507 0.41819 0.42638 0.42901 0.43011 0.43578 0.43673 0.44181 0.44320 0.44598 0.45202 0.45429 0.45751 0.46447 0.47377 0.47459 0.48358 0.48456 0.49013 0.49366 0.50081 0.50431 0.50550 0.50837 0.51622 0.52262 0.52812 0.53328 0.54157 0.54583 0.54888 0.55077 0.55419 0.55559 0.56072 0.56463 0.56652 0.56830 0.57966 0.58137 0.58676 0.59069 0.59312 0.59567 0.59723 0.60453 0.60758 0.61187 0.61630 0.62002 0.62345 0.62577 0.63221 0.63424 0.63904 0.64604 0.64931 0.65152 0.65608 0.66495 0.66898 0.67261 0.67954 0.68446 0.69152 0.69944 0.70052 0.70254 0.70470 0.71566 0.71671 0.71920 0.72765 0.72859 0.73788 0.73934 0.74255 0.75231 0.75668 0.76646 0.77129 0.77968 0.78261 0.78341 0.78741 0.79215 0.79510 0.79737 0.81431 0.81934 0.82325 0.82658 0.84314 0.84456 0.84913 0.85440 0.86456 0.86971 0.87859 0.88496 0.88754 0.89104 0.90259 0.90775 0.91238 0.91882 0.92186 0.93418 0.94043 0.94494 0.94666 0.96504 0.97243 0.97962 0.99066 0.99471 0.99768 1.00494 1.01392 1.01730 1.02105 1.02760 1.03936 1.04468 1.04993 1.05562 1.05920 1.06251 1.07286 1.07933 1.08260 1.09030 1.09445 1.10226 1.10453 1.11094 1.12151 1.12516 1.13145 1.13863 1.13893 1.14422 1.14952 1.15044 1.15768 1.16063 1.16728 1.17272 1.18113 1.18577 1.19407 1.19812 1.20167 1.20441 1.20696 1.21323 1.21689 1.22675 1.22856 1.23439 1.24288 1.24446 1.24865 1.24892 1.25681 1.26175 1.26405 1.26802 1.27408 1.28039 1.28183 1.28270 1.29199 1.29480 1.30079 1.30392 1.31090 1.31627 1.31760 1.32772 1.33253 1.33708 1.33844 1.34202 1.34276 1.35245 1.35465 1.35968 1.36359 1.36901 1.37611 1.38356 1.38498 1.38949 1.39313 1.39541 1.39873 1.40846 1.41306 1.41624 1.41712 1.42229 1.43012 1.43482 1.43847 1.45265 1.45662 1.46043 1.46575 1.47457 1.47966 1.48638 1.49681 1.50235 1.50953 1.51237 1.51403 1.52217 1.53075 1.53297 1.53909 1.55288 1.56173 1.56562 1.57582 1.57757 1.58935 1.59063 1.60199 1.60820 1.62123 1.62470 1.62881 1.64271 1.64745 1.65864 1.66204 1.66435 1.66782 1.67182 1.68074 1.69405 1.70193 1.70525 1.71587 1.72246 1.72414 1.73699 1.74165 1.75638 1.76942 1.77097 1.78495 1.79066 1.80360 1.80588 1.81552 1.82046 1.82636 1.83879 1.84380 1.85992 1.86732 1.87412 1.88509 1.89521 1.89877 1.90489 1.91407 1.92270 1.92524 1.94379 1.95276 1.95641 1.97282 1.97967 1.98511 1.98893 2.00583 2.01581 2.02443 2.03019 2.03647 2.04398 2.05789 2.06388 2.07297 2.08071 2.08405 2.09635 2.10267 2.11047 2.12391 2.13427 2.14428 2.15046 2.16372 2.17014 2.17503 2.18961 2.19312 2.20633 2.21062 2.21615 2.22639 2.23185 2.24120 2.25191 2.25518 2.26651 2.27253 2.28168 2.30526 2.30887 2.32401 2.33390 2.34049 2.36125 2.36678 2.37192 2.39875 2.40357 2.40576 2.41041 2.42270 2.42721 2.43314 2.44256 2.45489 2.46617 2.47977 2.48735 2.49793 2.51227 2.52597 2.53984 2.55716 2.56293 2.57891 2.58822 2.60105 2.60282 2.63287 2.63789 2.64207 2.65861 2.66163 2.68075 2.70771 2.71439 2.72364 2.73654 2.75117 2.76642 2.77386 2.79790 2.79920 2.81076 2.81310 2.82165 2.83405 2.84462 2.85023 2.86348 2.86742 2.87266 2.89550 2.89670 2.90160 2.90786 2.91569 2.93241 2.94352 2.94498 2.95322 2.96078 2.96799 2.97870 2.98747 2.99617 3.00758 3.01428 3.03492 3.04390 3.05508 3.05886 3.08483 3.08870 3.09570 3.12264 3.13015 3.13394 3.14138 3.14998 3.15974 3.17079 3.17249 3.18113 3.18814 3.19568 3.20344 3.21520 3.22258 3.22944 3.24071 3.24321 3.25308 3.26925 3.28150 3.28958 3.29554 3.30446 3.31031 3.32732 3.33620 3.33990 3.34847 3.35274 3.36623 3.37740 3.38087 3.39427 3.40943 3.41604 3.42540 3.42768 3.44613 3.44907 3.47086 3.47772 3.48009 3.48494 3.50140 3.50957 3.52550 3.53493 3.54270 3.54857 3.55651 3.56695 3.57790 3.58548 3.59581 3.60212 3.61565 3.62136 3.63228 3.64127 3.65055 3.66736 3.67085 3.68010 3.70541 3.71441 3.73041 3.75042 3.76621 3.78090 3.78737 3.80249 3.82151 3.83459 3.84050 3.84788 3.86419 3.89259 3.90452 3.91526 3.92172 3.95654 3.96903 3.97941 3.99090 4.00444 4.01864 4.03990 4.04580 4.06553 4.07536 4.08953 4.09819 4.10776 4.12120 4.14296 4.15925 4.17372 4.17643 4.19568 4.20096 4.22197 4.23921 4.24733 4.26283 4.27218 4.27960 4.29561 4.31322 4.32161 4.34060 4.34568 4.35199 4.37330 4.39019 4.39342 4.40682 4.41389 4.43985 4.45250 4.45520 4.46765 4.47766 4.48352 4.49301 4.52416 4.52966 4.53201 4.56364 4.57639 4.58656 4.60336 4.61687 4.62073 4.63403 4.64598 4.64712 4.66346 4.66651 4.67749 4.68604 4.69653 4.71052 4.71344 4.72572 4.72974 4.74227 4.74662 4.77081 4.77896 4.79475 4.80869 4.82034 4.83080 4.83949 4.85258 4.86895 4.87021 4.88523 4.89883 4.90104 4.91459 4.91631 4.92835 4.94463 4.95655 4.96516 4.97395 4.99521 5.03149 5.07252 5.09546 5.11841 5.11866 5.12682 5.15220 5.15365 5.16333 5.19237 5.20168 5.20365 5.23071 5.23394 5.23699 5.26177 5.26592 5.27512 5.28246 5.31396 5.35591 5.39643 5.41508 5.43141 5.44719 5.47530 5.49772 5.52414 5.54821 5.55801 5.62784 5.64854 5.69928 5.74349 5.79899 5.83760 5.84613 5.86677 5.87660 5.89830 5.92107 5.93293 5.96263 5.99167 6.06810 6.14984 6.15856 6.17864 6.22373 6.37848 6.41178 6.42495 6.42928 6.44644 6.51780 6.51972 6.53913 6.54755 6.55350 6.58027 6.58661 6.60589 6.60940 6.62933 6.63319 6.65445 6.65764 6.66407 6.66950 6.68340 6.70573 6.71502 6.72152 6.72744 6.75521 6.76013 6.77070 6.79189 6.82553 6.83074 6.88872 6.89921 6.92689 6.94349 6.98176 7.08217 7.10349 7.12680 7.13246 7.15720 7.18517 7.18743 7.20436 7.21901 7.24171 7.26860 7.27225 7.29428 7.30807 7.31684 7.33710 7.35497 7.37138 7.38195 7.39448 7.39507 7.41340 7.41691 7.43366 7.43879 7.46365 7.47711 7.48817 7.50185 7.54540 7.56079 7.58195 7.59001 7.62490 7.62940 7.63937 7.64052 7.67639 7.69767 7.79954 7.82855 7.84846 7.85261 7.85795 7.89236 7.90299 7.92042 7.93239 7.95086 7.96739 7.97644 7.97892 8.01327 8.01896 8.08179 8.08837 8.14069 8.18847 8.22073 8.25555 8.28870 8.32061 8.40093 8.40959 8.43085 8.44509 8.54462 8.72720 8.75578 8.83147 8.89550 9.08668 9.16149 9.34485 10.03228 10.08321 10.18904 10.44769 10.50279 10.53962 10.55642 10.57792 10.66919 10.70901 10.78774 10.90875 10.97961 11.08748 11.28039 11.48783 12.29417 14.47342 14.47801 14.62417 14.96879 15.14074 19.28274 19.29833 19.31062 19.32989 19.33220 19.34113 19.35960 19.37150 19.38998 19.39446 19.41383 19.42244 19.45327 19.47085 19.48115 19.50751 19.67369 19.68780 19.78611 19.82507 24.03900 24.33388 24.37563 24.45877 24.50110 24.54818 24.92505 24.95562 24.98704 25.15035 25.34000 25.39807 25.77301 26.03537 26.18323 26.87675 27.23415 28.16371 28.43114 36.17891 36.21568 36.32746 50.32336 66.96269 67.00884 67.04032 67.05563 216.04211 216.10908 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 33 34 Cl Cl F F F F 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 -0.646675 -0.376408 -0.506274 -0.514869 -0.460473 -0.459335 -0.670586 -0.047315 -0.770398 -0.942058 0.375769 -0.125073 -0.181129 0.819837 0.602693 -0.390965 1.264024 -0.893232 -0.625300 0.423528 0.846875 0.754509 0.480545 0.149609 0.176199 0.178376 0.236008 0.163357 0.177665 0.169845 0.168375 0.233056 0.193154 0.196667 -0.00000 1.0071 1.5133 2.2664 2.9053 -152.8533 -156.8599 -141.4532 2.8872 -14.6304 9.6204 -2.4645 -6.4711 8.9356 2.8872 -14.6304 9.6204 147.5694 -30.9937 -8.5453 52.7244 -43.6010 7.7380 39.8828 11.4158 22.9830 -0.2692 -5221.1763 -3954.8707 -1726.5054 -37.6822 -345.2943 59.1045 -10.3802 -26.6060 22.2865 -1649.3114 -1215.5443 -869.8454 130.5704 -94.6100 5.1263 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 PAULAPLA 2021-08-25T00:00:00.000 0 Single Point tetraconazoleCONF46 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7680346 RMSD=4.192e-09 Dipole=0.3350538,-0.6192238,-0.9004434 Quadrupole=-1.18929,-4.5134678,5.7027578,-1.9438166,11.4993896,6.7995219 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6120983632 0.9885664098 -2.9906293774 0 -3.0376672802 3.4091840603 1.6227154204 0 2.8139629388 -0.3795381426 1.6328097473 0 4.0878808054 -1.2863450001 0.1065523177 0 3.2114271691 2.1261939399 0.5016701401 0 4.5007616339 1.2216542486 -1.0399116897 0 2.202834763 -0.2268477472 -0.5334641261 0 -1.479536068 -2.703452793 -0.2339040267 0 -0.7649601218 -3.4404206038 0.6584547766 0 -2.8422257878 -3.042865457 1.4478176483 0 0.0490006697 -0.9850127643 -1.2439050249 0 -0.8825230229 -2.2007493991 -1.4646401344 0 1.3455169029 -1.4100651004 -0.5660771731 0 -0.6848154348 0.1384867991 -0.5334532269 0 -1.476223518 1.061798695 -1.2281337377 0 -0.6594945222 0.2614544894 0.860745973 0 3.2226289412 -0.2338344642 0.3229774821 0 -2.1976189757 2.0663366601 -0.5896435761 0 -1.3681531085 1.2499233282 1.53425717 0 -2.709648589 -2.4716451355 0.2588023274 0 -2.1305592909 2.1451308587 0.7949929917 0 4.0333486878 1.0715437525 0.2329335755 0 -1.626026293 -3.6201520898 1.6458855074 0 0.32409748 -0.6465989637 -2.2454712987 0 -1.7029605867 -1.9155896608 -2.1222780824 0 -0.3350345391 -3.0186558374 -1.9352175635 0 1.1998862302 -1.782370784 0.4456804028 0 1.8434001115 -2.1786689105 -1.1587255048 0 -0.0725624674 -0.4323887386 1.4480857455 0 -2.7947092932 2.7646190732 -1.1603216752 0 -1.3261469948 1.3174083245 2.6136272127 0 -3.4531933726 -1.898289569 -0.2726551176 0 4.8694468423 1.068098069 0.9338626914 0 -1.3706758971 -4.1858223965 2.5291909562