Gaussian 16 GINC-BELVIS14 PAULAPLA Optimization tetraconazole CONF211 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:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614859/Gau-22546.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614859/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF211/op #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 CONF211 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 1.7317 1.7279 1.3566 1.3609 1.3509 1.3511 1.4377 1.3308 1.3325 1.4422 1.334 1.3088 1.3115 1.3468 1.5341 1.5237 1.5086 1.0907 1.0891 1.0901 1.0905 1.0923 1.3932 1.3942 1.3879 1.3831 1.0834 1.528 1.3826 1.0811 1.3848 1.081 1.0789 1.0911 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 119.2142 121.1993 109.9625 128.6884 102.5679 102.4739 111.3871 111.1781 107.5514 109.7146 107.6628 109.2378 111.2032 108.5077 107.2404 110.4582 111.6274 107.6514 108.4191 107.6569 111.6465 110.2289 111.1083 107.7255 123.3092 119.8317 116.846 121.1227 116.8023 122.0747 122.483 119.6439 117.8718 105.2339 112.3658 108.4786 112.034 108.1366 110.3565 118.9232 120.346 120.7306 118.6708 120.2862 121.0427 110.0633 123.0226 126.9134 119.1828 119.8156 121.0016 107.9469 108.7001 109.5871 108.7874 109.6573 112.0662 114.9304 121.8097 123.2597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -131.9847 108.7755 -9.2639 -55.484 62.7486 -176.6978 -176.3374 -0.4182 64.0631 -57.6193 -173.6393 -111.021 127.2965 11.2766 0.475 -179.822 176.0024 -4.2946 0.2391 -179.6687 -0.3004 -179.989 0.0328 179.9391 172.8107 -66.6504 53.089 50.1097 170.6486 -69.612 -69.4381 51.1008 170.8402 63.8166 -178.5747 -59.23 -172.6459 -55.0372 64.3074 -53.8673 63.7414 -176.914 -119.3035 59.3351 117.0364 -64.3249 -0.7658 177.8728 -1.7889 178.4323 179.5347 -0.2442 -178.4864 1.0921 0.2385 179.817 -179.7504 0.4155 0.0374 -179.7966 -0.0252 179.7729 -179.6108 0.1874 -62.0069 -179.3142 59.2656 -175.647 67.0457 -54.3745 61.4921 -55.8153 -177.2355 -179.7245 0.1901 0.1088 -179.9765 179.7181 -0.196 -0.0784 -179.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2325.7593539548 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= 1.16D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.55D-07 NBFU= 586 Berny optimization. local minimum Step number 35 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00245 0.00383 0.00476 0.00532 0.00749 0.01287 0.01711 0.01962 0.02081 0.02255 0.02264 0.02287 0.02314 0.02328 0.02336 0.02565 0.02623 0.02661 0.04702 0.04994 0.05146 0.05333 0.05400 0.05758 0.05905 0.06062 0.06656 0.07084 0.07857 0.08110 0.09195 0.09804 0.11672 0.13163 0.14315 0.15486 0.15931 0.15994 0.16000 0.16051 0.16100 0.16891 0.17771 0.19513 0.19810 0.21531 0.21993 0.22367 0.23302 0.23620 0.23833 0.24190 0.24341 0.24856 0.25059 0.25249 0.25568 0.26034 0.28159 0.28890 0.30233 0.30529 0.31951 0.32430 0.32660 0.34331 0.34667 0.34684 0.34877 0.34917 0.35242 0.35496 0.35861 0.35873 0.36087 0.36130 0.36865 0.39449 0.40063 0.44058 0.45272 0.48031 0.48391 0.48578 0.49031 0.50058 0.51267 0.51548 0.52347 0.54892 0.55378 0.57211 0.57884 0.63213 0.65068 -9.93710927e-09 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 3.33753 3.32926 2.60502 2.61108 2.57692 2.57777 2.76565 2.51603 2.56788 2.75238 2.54131 2.49791 2.50591 2.57219 2.91423 2.88643 2.86824 2.05957 2.05864 2.06130 2.05950 2.06047 2.64546 2.64904 2.63355 2.62509 2.04846 2.90890 2.62219 2.04373 2.62684 2.04532 2.03851 2.06113 2.03983 2.05292 2.11610 1.91208 2.25153 1.79373 1.79556 1.93114 1.95194 1.87499 1.92078 1.87014 1.91242 1.94717 1.88357 1.87687 1.91977 1.94192 1.89249 1.87384 1.87397 1.91221 1.93706 1.95378 1.91085 2.15606 2.09068 2.03625 2.11597 2.03126 2.13596 2.13840 2.07955 2.06521 1.82700 1.96616 1.88497 1.96088 1.87831 1.94036 2.06839 2.10446 2.11034 2.06786 2.10653 2.10879 1.92331 2.14353 2.21635 2.07639 2.08729 2.11950 1.88154 1.90473 1.91462 1.90259 1.91539 1.94385 2.00004 2.12741 2.15573 -2.46896 1.73023 -0.34355 -0.99754 1.06084 -3.11609 -3.06930 -0.00945 1.31785 -0.79306 -2.83139 -1.72457 2.44771 0.40938 0.01125 -3.13166 3.06289 -0.08002 0.00484 -3.13175 -0.00767 3.13531 0.00161 3.13811 -3.08984 -1.00018 1.09726 1.04528 3.13493 -1.05081 -1.05386 1.03580 3.13325 1.11919 -3.12086 -0.98003 -2.99796 -0.95483 1.18601 -0.91979 1.12334 -3.01901 -2.04153 1.07827 2.08772 -1.07566 0.03558 -3.12780 -0.02171 3.11942 3.14105 -0.00101 -3.12308 0.01074 -0.00181 3.13200 -3.14047 0.00345 0.00157 -3.13770 0.00394 -3.14082 -3.12994 0.00849 -1.13207 3.10025 0.98433 -3.09565 1.13667 -0.97925 1.03331 -1.01756 -3.13348 -3.14075 0.00066 -0.00149 3.13992 3.13809 -0.00332 -0.00033 3.14144 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 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 0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00007 -0.00008 -0.00009 0.00007 0.00008 0.00008 0.00014 -0.00001 0.00028 0.00024 0.00027 0.00046 0.00042 0.00045 0.00006 -0.00004 -0.00011 -0.00020 -0.00004 0.00003 -0.00007 0.00002 0.00007 -0.00000 0.00004 0.00004 0.00002 0.00003 0.00004 0.00002 0.00003 0.00003 0.00001 -0.00005 -0.00006 -0.00003 -0.00007 -0.00007 -0.00004 -0.00006 -0.00007 -0.00004 0.00013 0.00011 0.00014 0.00012 0.00014 0.00012 0.00006 0.00004 0.00009 0.00006 -0.00002 -0.00006 -0.00004 -0.00008 -0.00005 -0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00004 0.00002 0.00004 0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00008 0.00001 -0.00002 -0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00005 0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00008 -0.00004 -0.00001 0.00006 0.00001 0.00002 0.00008 -0.00002 -0.00007 -0.00002 -0.00006 0.00006 0.00010 0.00006 -0.00001 0.00006 -0.00012 -0.00005 0.00005 0.00001 0.00004 -0.00003 -0.00006 -0.00002 0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00007 -0.00005 -0.00006 -0.00009 -0.00006 -0.00007 -0.00010 -0.00007 -0.00017 -0.00005 -0.00015 -0.00003 -0.00012 -0.00017 -0.00015 -0.00008 -0.00006 0.00008 0.00013 -0.00000 0.00004 0.00008 -0.00001 0.00006 -0.00003 0.00007 0.00006 0.00002 0.00001 -0.00005 -0.00002 -0.00004 -0.00006 -0.00004 -0.00005 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00005 0.00010 -0.00003 -0.00007 -0.00002 -0.00006 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00002 0.00005 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00005 -0.00000 -0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00003 0.00006 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00002 0.00001 -0.00015 -0.00011 -0.00010 0.00013 0.00009 0.00010 0.00022 -0.00003 0.00021 0.00022 0.00021 0.00051 0.00053 0.00051 0.00004 0.00002 -0.00023 -0.00025 0.00001 0.00005 -0.00003 -0.00001 0.00001 -0.00002 0.00005 0.00003 0.00000 0.00007 0.00005 0.00002 0.00004 0.00002 -0.00001 -0.00008 -0.00010 -0.00010 -0.00012 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 0.00006 -0.00006 0.00009 -0.00003 0.00011 -0.00000 -0.00011 -0.00011 0.00000 0.00000 0.00006 0.00007 -0.00005 -0.00004 0.00003 -0.00005 0.00003 -0.00005 0.00006 0.00005 0.00006 0.00004 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 -0.00002 -0.00000 -0.00001 -0.00004 -0.00001 0.00004 0.00007 -0.00000 -0.00003 0.00001 -0.00002 3.33754 3.32925 2.60502 2.61108 2.57691 2.57777 2.76566 2.51601 2.56788 2.75237 2.54130 2.49789 2.50590 2.57218 2.91422 2.88644 2.86825 2.05956 2.05864 2.06129 2.05950 2.06046 2.64546 2.64904 2.63355 2.62509 2.04846 2.90891 2.62219 2.04373 2.62684 2.04532 2.03851 2.06113 2.03983 2.05288 2.11612 1.91206 2.25151 1.79376 1.79558 1.93112 1.95192 1.87505 1.92079 1.87011 1.91243 1.94718 1.88355 1.87692 1.91977 1.94189 1.89249 1.87383 1.87398 1.91220 1.93703 1.95384 1.91083 2.15605 2.09069 2.03625 2.11599 2.03125 2.13595 2.13840 2.07955 2.06522 1.82700 1.96616 1.88499 1.96084 1.87834 1.94037 2.06840 2.10445 2.11034 2.06787 2.10653 2.10877 1.92331 2.14351 2.21636 2.07640 2.08729 2.11950 1.88153 1.90472 1.91463 1.90259 1.91539 1.94384 2.00001 2.12743 2.15574 -2.46911 1.73011 -0.34365 -0.99741 1.06094 -3.11599 -3.06908 -0.00948 1.31806 -0.79283 -2.83118 -1.72405 2.44824 0.40989 0.01129 -3.13163 3.06266 -0.08027 0.00485 -3.13171 -0.00770 3.13529 0.00163 3.13809 -3.08979 -1.00015 1.09727 1.04535 3.13498 -1.05079 -1.05381 1.03582 3.13324 1.11911 -3.12096 -0.98013 -2.99808 -0.95496 1.18587 -0.91991 1.12320 -3.01915 -2.04148 1.07821 2.08780 -1.07569 0.03570 -3.12780 -0.02182 3.11931 3.14105 -0.00101 -3.12302 0.01080 -0.00186 3.13196 -3.14044 0.00340 0.00159 -3.13775 0.00400 -3.14077 -3.12988 0.00854 -1.13209 3.10024 0.98431 -3.09569 1.13664 -0.97930 1.03329 -1.01756 -3.13349 -3.14079 0.00065 -0.00145 3.13999 3.13809 -0.00335 -0.00032 3.14142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001136 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.742692e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 1.7661 1.7618 1.3785 1.3817 1.3636 1.3641 1.4635 1.3314 1.3589 1.4565 1.3448 1.3218 1.3261 1.3611 1.5421 1.5274 1.5178 1.0899 1.0894 1.0908 1.0898 1.0904 1.3999 1.4018 1.3936 1.3891 1.084 1.5393 1.3876 1.0815 1.3901 1.0823 1.0787 1.0907 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 117.6234 121.2438 109.5542 129.0034 102.7734 102.8777 110.6461 111.8381 107.4291 110.0528 107.1511 109.5737 111.5649 107.9209 107.5365 109.9948 111.2637 108.4319 107.3633 107.3708 109.5615 110.9853 111.9433 109.4837 123.5333 119.7871 116.6686 121.2363 116.3825 122.3812 122.5214 119.1493 118.3278 104.6795 112.6529 108.0008 112.3501 107.6191 111.1746 118.5101 120.5764 120.9134 118.4797 120.6951 120.8249 110.1973 122.8152 126.9874 118.9684 119.593 121.4386 107.8044 109.1328 109.6997 109.0104 109.7436 111.3742 114.5936 121.8916 123.5141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -141.461 99.1346 -19.684 -57.1546 60.7818 -178.5388 -175.8578 -0.5415 75.5072 -45.4388 -162.2266 -98.8103 140.2437 23.4558 0.6447 -179.4307 175.4905 -4.5849 0.2772 -179.4362 -0.4396 179.6398 0.0925 179.8006 -177.0346 -57.306 62.8686 59.8899 179.6185 -60.2069 -60.3815 59.3471 179.5217 64.1251 -178.8123 -56.1514 -171.7704 -54.7078 67.9531 -52.6998 64.3629 -172.9763 -116.9713 61.7803 119.6174 -61.6309 2.0388 -179.2095 -1.2436 178.7299 179.9688 -0.0578 -178.9391 0.6151 -0.1036 179.4507 -179.9355 0.1978 0.0898 -179.7769 0.2256 -179.9556 -179.3321 0.4867 -64.8626 177.6314 56.3978 -177.3676 65.1265 -56.1071 59.2043 -58.3016 -179.5353 -179.9519 0.038 -0.0856 179.9042 179.7995 -0.1903 -0.019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0414678410 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:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.336613 0.000000 6.795998 9.098989 0.000000 6.696431 8.986793 2.159350 0.000000 7.051840 10.714069 2.732105 3.506707 0.000000 6.874371 10.577341 3.508493 2.777569 2.185157 0.000000 4.896577 8.107489 2.232825 2.232100 2.746994 2.699096 0.000000 4.108406 6.409454 6.079867 4.708706 6.750166 5.479666 4.287045 0.000000 3.688236 6.812409 6.840113 5.594116 7.059056 5.774416 4.803890 1.332546 0.000000 5.045727 6.255262 8.182715 6.743855 8.903930 7.536520 6.442501 2.167879 2.238924 0.000000 3.124859 6.032139 4.224627 3.675976 5.087818 4.581103 2.402652 2.456339 3.023278 4.407855 0.000000 4.212277 6.704985 4.640254 3.336425 5.466960 4.355440 2.935944 1.442151 2.417946 3.572442 1.534097 0.000000 4.134299 6.709525 2.803658 2.860710 4.075603 4.077124 1.437663 3.797989 4.469405 5.820901 1.523677 2.525836 0.000000 2.726482 4.524428 5.220657 4.862209 6.415977 6.074780 3.728785 2.850289 3.423801 4.214719 1.508554 2.510246 2.479533 0.000000 1.731672 3.975618 6.330988 6.141277 7.246171 7.017458 4.716844 3.567136 3.690343 4.467292 2.554431 3.609590 3.564022 1.393207 0.000000 3.993321 3.976510 5.438722 5.025814 7.128573 6.783941 4.420338 3.387113 4.282786 4.450421 2.512347 3.056388 3.064955 1.394164 2.374665 0.000000 6.207571 9.015870 1.356605 1.360943 2.341593 2.343022 1.330841 5.093908 5.767992 7.240398 3.504779 3.674779 2.388657 4.767817 5.890524 5.187391 0.000000 2.663129 2.688326 7.406561 7.279775 8.531688 8.364077 5.987895 4.533246 4.684837 4.922226 3.832771 4.754994 4.726182 2.433264 1.387869 2.760635 7.098677 0.000000 4.497680 2.698652 6.646171 6.350253 8.427454 8.163017 5.751306 4.390022 5.169996 4.907176 3.803127 4.342234 4.354962 2.434750 2.767203 1.383146 6.515671 2.408607 0.000000 4.889543 6.059880 7.008972 5.546783 7.951814 6.642178 5.426699 1.333960 2.183773 1.311462 3.494537 2.502856 4.773686 3.428368 4.061241 3.520719 6.122606 4.678261 4.210688 0.000000 3.955377 1.727929 7.529632 7.353618 9.044985 8.854444 6.409889 4.866496 5.326359 5.116323 4.304321 5.036288 5.031925 2.796529 2.386175 2.380864 7.352275 1.382599 1.384761 4.730176 0.000000 7.068690 10.409613 2.342875 2.341257 1.350857 1.351056 2.349592 5.997374 6.465874 8.137190 4.641574 4.684347 3.713514 6.034609 7.045907 6.606909 1.527973 8.332829 7.956492 7.116480 8.718998 0.000000 4.318205 6.688345 8.023026 6.694872 8.359408 7.013602 6.055388 2.060940 1.308752 1.346832 4.107045 3.448018 5.595179 4.141423 4.205625 4.780741 6.985534 4.882555 5.392525 2.072901 5.423960 7.725328 0.000000 2.537538 6.494846 4.669124 4.244625 4.948995 4.469890 2.568988 2.755604 2.821449 4.625006 1.090698 2.133599 2.125956 2.132986 2.636493 3.401978 3.837870 4.021609 4.565950 3.952531 4.794974 4.697929 4.004317 0.000000 4.751783 7.766252 4.454207 2.954323 4.839808 3.438119 2.671263 2.064729 2.691875 4.159605 2.169695 1.089106 2.830091 3.450072 4.464430 4.097802 3.274154 5.701080 5.412322 3.213619 6.082643 3.986213 3.840296 2.413312 0.000000 5.045417 6.699009 4.483053 3.014159 5.769766 4.684306 3.262647 2.049414 3.282021 3.870812 2.185090 1.090134 2.742364 2.857836 4.136997 2.890710 3.679701 5.111065 4.150509 2.607125 5.100297 4.839401 4.095155 3.052628 1.759138 0.000000 3.917933 6.523924 3.076225 3.749061 4.255959 4.728502 2.051140 4.601884 5.124868 6.514727 2.158676 3.473105 1.090516 2.684158 3.457543 3.333191 3.008767 4.527274 4.430319 5.557109 4.919759 4.220853 6.222381 2.483256 3.819334 3.750270 0.000000 4.935764 6.612273 2.617339 2.588589 4.555100 4.523687 2.102039 4.074359 4.995098 5.997307 2.171056 2.778940 1.092309 2.772284 4.032466 2.827099 2.500596 5.005001 4.080575 4.823251 5.009244 4.006073 6.010149 3.047452 3.206590 2.547992 1.762863 0.000000 4.870663 4.816985 4.902553 4.327359 6.834218 6.412419 4.185829 3.488676 4.607118 4.718278 2.705543 2.902139 2.937739 2.147433 3.364803 1.083363 4.699722 3.843762 2.118443 3.587211 3.353100 6.164732 5.169519 3.756071 3.868587 2.373776 3.427316 2.360808 0.000000 2.783167 2.837336 8.299008 8.244383 9.245521 9.132986 6.808272 5.312665 5.241017 5.485155 4.700391 5.650184 5.615107 3.408283 2.147302 3.841683 7.980898 1.081060 3.389930 5.452776 2.146586 9.144595 5.323378 4.699679 6.539186 6.099832 5.319690 5.988632 4.924819 0.000000 5.578672 2.859362 7.057328 6.735470 9.070378 8.799502 6.431687 5.091377 5.995966 5.459483 4.654576 5.020770 5.049625 3.408330 3.848172 2.142383 7.036764 3.391619 1.081015 4.723662 2.151752 8.523458 6.135495 5.511852 6.083338 4.619516 5.169933 4.569931 2.434912 4.288254 0.000000 5.593792 5.971784 6.932651 5.433556 8.201036 6.938474 5.645701 2.124164 3.209740 2.140921 3.851034 2.833038 4.905644 3.676303 4.497807 3.356608 6.173460 4.977978 3.961348 1.078885 4.730502 7.277087 3.131499 4.536476 3.609053 2.495028 5.722679 4.710478 3.181397 5.849101 4.244361 0.000000 8.112151 11.195987 2.637209 2.597766 2.000885 2.001906 3.296003 6.768689 7.329957 8.871680 5.545518 5.447846 4.555422 6.900639 7.989753 7.329844 2.185825 9.242398 8.666637 7.801354 9.528261 1.091098 8.551737 5.705986 4.741585 5.437330 5.085881 4.645198 6.765232 10.095693 9.137807 7.858140 0.000000 4.604914 7.177431 8.923202 7.644446 9.049449 7.703833 6.870081 3.100933 2.089500 2.138333 4.965145 4.433477 6.466753 4.965409 4.787022 5.693242 7.855524 5.369119 6.201566 3.114729 6.041027 8.496438 1.079073 4.688749 4.728609 5.147929 7.016178 6.968777 6.171628 5.615245 6.975421 4.144754 9.355357 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:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3312877 0.1169877 0.1051240 0 0 0 0 0 0 0 0 0 0 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:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.395398 0.000000 6.805904 9.179931 0.000000 6.852212 9.081862 2.185140 0.000000 7.043063 10.802593 2.786160 3.544754 0.000000 7.075557 10.706617 3.545057 2.781707 2.204051 0.000000 4.958703 8.179281 2.255393 2.254105 2.765940 2.756125 0.000000 4.056581 6.670442 6.215453 4.955356 6.591285 5.396707 4.224390 0.000000 3.925586 7.433565 6.831608 5.701333 6.670927 5.485262 4.655291 1.358861 0.000000 4.778189 6.629833 8.382213 7.086270 8.704249 7.441509 6.385933 2.190513 2.257776 0.000000 3.163889 6.084711 4.277643 3.802488 5.083995 4.675922 2.410221 2.480069 3.164712 4.408700 0.000000 4.222176 6.780653 4.789099 3.564368 5.443461 4.383541 2.926439 1.456498 2.453775 3.610141 1.542143 0.000000 4.218246 6.763067 2.822542 2.850457 4.133345 4.142772 1.463517 3.819495 4.522280 5.862608 1.527434 2.524352 0.000000 2.764652 4.567659 5.276320 4.964580 6.440354 6.173383 3.754932 2.980877 3.794950 4.330230 1.517806 2.534430 2.495325 0.000000 1.766144 4.011954 6.357881 6.254064 7.262723 7.158692 4.757402 3.644742 4.105176 4.461420 2.571200 3.623969 3.605409 1.399916 0.000000 4.038048 4.014957 5.532974 5.097936 7.185364 6.842068 4.446145 3.628389 4.725197 4.788878 2.526416 3.107148 3.062070 1.401812 2.384621 0.000000 6.272506 9.094324 1.378516 1.381727 2.367497 2.366058 1.331427 5.157271 5.684941 7.347537 3.555547 3.775040 2.391968 4.819376 5.941607 5.243542 0.000000 2.692370 2.719795 7.441170 7.383104 8.565616 8.502235 6.035524 4.670596 5.191031 5.023826 3.856392 4.784288 4.769115 2.447769 1.393613 2.776473 7.153154 0.000000 4.542835 2.730364 6.733669 6.412893 8.494442 8.229090 5.785218 4.656942 5.700888 5.322757 3.823326 4.397341 4.362204 2.447156 2.778098 1.389135 6.570931 2.422776 0.000000 4.563795 6.150031 7.272961 5.943338 7.886620 6.657735 5.417913 1.344802 2.208677 1.326072 3.441414 2.528905 4.796712 3.398642 3.888632 3.694776 6.299464 4.561991 4.396177 0.000000 3.989784 1.761770 7.584852 7.429460 9.095654 8.953346 6.448356 5.081758 5.880301 5.413898 4.323005 5.076772 5.054053 2.805905 2.390323 2.388209 7.402584 1.387604 1.390062 4.770007 0.000000 7.153613 10.503957 2.362484 2.359293 1.363649 1.364095 2.371247 5.969690 6.231089 8.121806 4.694117 4.743072 3.748007 6.094311 7.114440 6.665464 1.539322 8.405526 8.018470 7.209034 8.782921 0.000000 4.365478 7.363842 8.082134 6.892621 7.990483 6.762279 5.932297 2.094757 1.321835 1.361145 4.202317 3.493749 5.654542 4.461141 4.523386 5.255531 6.962175 5.343330 5.985772 2.101365 6.006060 7.540983 0.000000 2.577859 6.553779 4.643686 4.368809 4.877705 4.602225 2.548830 2.702353 2.888395 4.496583 1.089876 2.138431 2.121959 2.144751 2.660253 3.418471 3.851678 4.051425 4.590320 3.796597 4.819459 4.726799 3.984658 0.000000 4.836283 7.846599 4.472042 3.074110 4.718635 3.399299 2.560215 2.069930 2.639472 4.209650 2.171143 1.089386 2.743809 3.473351 4.517385 4.106895 3.258465 5.761884 5.438215 3.285046 6.125944 3.949889 3.838598 2.462986 0.000000 4.999173 6.645444 4.832999 3.389773 5.932828 4.809914 3.382481 2.066065 3.306500 3.931636 2.188182 1.090791 2.807701 2.802990 4.060972 2.847760 3.947128 5.028788 4.093683 2.665458 5.019955 5.059009 4.144090 3.058607 1.768619 0.000000 4.048144 6.580993 2.954045 3.659979 4.309071 4.815194 2.069303 4.638593 5.235699 6.555864 2.170973 3.480388 1.089838 2.708608 3.525906 3.320341 2.941592 4.591675 4.429014 5.559412 4.947883 4.223969 6.321869 2.493325 3.756344 3.800237 0.000000 5.046572 6.725069 2.708609 2.468397 4.621150 4.475014 2.097456 4.137077 5.074976 6.141854 2.183263 2.761007 1.090353 2.828743 4.114870 2.872165 2.479378 5.100280 4.142275 4.941540 5.089332 3.993655 6.137315 3.047766 3.049516 2.602532 1.780256 0.000000 4.911080 4.859502 5.031231 4.378607 6.898664 6.424240 4.196461 3.743840 4.978188 5.119058 2.709314 2.956171 2.907975 2.149522 3.372514 1.083998 4.755065 3.860341 2.129277 3.877149 3.364691 6.212822 5.610705 3.760537 3.843777 2.371638 3.377913 2.363800 0.000000 2.805169 2.862988 8.316998 8.352656 9.271933 9.291411 6.860081 5.414456 5.732950 5.501333 4.725207 5.673168 5.666369 3.423604 2.155264 3.857959 8.033317 1.081495 3.404111 5.266672 2.153372 9.219540 5.747319 4.732577 6.610059 6.010605 5.400399 6.090566 4.941825 0.000000 5.625049 2.878459 7.169333 6.785675 9.157027 8.846762 6.468195 5.396297 6.538808 5.981865 4.679499 5.089991 5.053054 3.424607 3.860428 2.153169 7.098194 3.403924 1.082335 5.012844 2.155364 8.588209 6.780982 5.539376 6.106863 4.584243 5.155059 4.625990 2.456134 4.299530 0.000000 5.103220 5.700282 7.325661 5.958479 8.294586 7.094298 5.706850 2.131785 3.235379 2.154855 3.725757 2.856123 4.915623 3.436655 4.071803 3.302526 6.471265 4.537862 3.852481 1.078735 4.423674 7.523608 3.159284 4.327128 3.723417 2.575787 5.675334 4.836942 3.357110 5.339603 4.281261 0.000000 8.193685 11.277728 2.619079 2.611598 2.012936 2.013852 3.307649 6.828264 7.166424 8.976684 5.611787 5.566832 4.566826 6.963416 8.054379 7.391473 2.186997 9.306822 8.725548 8.015238 9.584345 1.090705 8.458295 5.747381 4.770344 5.728728 5.031590 4.610615 6.823941 10.159145 9.200436 8.249122 0.000000 4.782744 8.059420 8.915118 7.782964 8.564845 7.357068 6.710452 3.135677 2.102389 2.154150 5.091799 4.480120 6.533536 5.361036 5.239597 6.238743 7.767178 6.007616 6.910093 3.143641 6.788525 8.214380 1.079429 4.708073 4.709542 5.192273 7.141668 7.099327 6.652888 6.252819 7.734538 4.173087 9.154061 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:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111165 0.1169453 0.1014655 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= 599 599 599 599 599 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2298.7970159234 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 -0.0406920852 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2297.7711538379 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 -0.0406577200 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.3187945511 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 -0.0405732713 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2293.3458346757 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 -0.0403670816 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2293.1032212997 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 -0.0403174344 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2294.2812577533 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 -0.0403880000 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2294.4219475886 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 -0.0403998944 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2294.1792225765 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 -0.0403947941 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2294.2269296465 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 -0.0403888549 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2295.0529413952 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 -0.0404958274 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2287.9620262911 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 -0.0394546108 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2297.7468660050 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 -0.0411982884 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2294.4773423777 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 -0.0404815953 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2297.1551361642 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 -0.0402541281 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2299.7142126257 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 -0.0408697001 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2295.0759023919 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 -0.0405212518 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2298.5005645851 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 -0.0412449462 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2293.4047319626 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 -0.0406364258 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2294.7471728575 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 -0.0405357887 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2297.1578671249 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 -0.0408419318 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2299.3925049891 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 -0.0409353259 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.0264703413 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 -0.0407099949 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2295.2743488204 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 -0.0406077714 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2295.0417484968 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 -0.0406886487 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2298.3313933574 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 -0.0408531846 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.3270519894 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 -0.0406917999 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.9923472476 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 -0.0407215136 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.3915388655 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 -0.0406585995 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.7211530520 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 -0.0406910218 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.8044674550 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 -0.0406908291 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.7702429769 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 -0.0406862526 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.7953829534 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 -0.0406883908 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2296.9838337258 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 -0.0407050230 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2297.0140778321 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 -0.0407081826 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 1.18D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.28D-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= 598 598 598 598 598 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24845867070 -2061.40952914634 -0.161070475645 -2061.65757882029 -0.248049673945 -2061.66844316118 -0.010864340897 -2061.67669681076 -0.008253649577 -2061.67713425900 -0.000437448234 -2061.67717946705 -0.000045208059 -2061.67718198407 -0.000002517015 -2061.67718226893 -0.000000284862 -2061.67718231884 -0.000000049912 -2061.67718232082 -0.000000001973 -2061.67718232138 -0.000000000565 -2061.67718232140 -0.000000000022 -2061.67718232149 -0.000000000086 -2061.67718232146 0.000000000032 -2061.67718232 15 2.056110849673e+03 -9.517848647536e+03 3.074345870159e+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. 1.05053229e+00 -1.46927514e+00 -1.63159189e+00 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 0.001840667 -0.004751162 -0.014464008 -0.013004205 0.007924274 0.002132438 0.005226929 0.013368584 0.003365927 -0.002992157 -0.005993697 0.013290317 0.004325210 0.004736863 -0.009615808 -0.002467781 -0.010843581 -0.002095544 0.003480591 -0.005662107 -0.007895966 0.008062814 0.004883930 0.007809878 0.006854762 -0.003983297 -0.016786999 -0.013901912 -0.005508807 0.004199008 0.000781458 -0.000188879 -0.002886028 0.008123763 0.000750679 0.004109121 -0.008350427 0.007825486 0.002491061 0.001942892 0.000133882 0.000837446 -0.001551057 0.002714628 0.005881607 0.001984379 0.000405793 0.004719463 -0.003116952 -0.001993690 -0.006244627 -0.003475336 0.000821037 -0.003693910 0.000336450 0.001532134 0.004733877 0.001798569 0.006801111 0.015167834 0.006397496 -0.004103427 -0.001048339 0.004462698 0.000978200 0.006259789 -0.011466406 -0.009851076 -0.010604243 0.000787912 0.000236663 0.001008916 0.001194479 0.000125116 -0.000842866 -0.000177264 0.001023344 0.000448423 0.000833451 -0.000271238 -0.001046019 0.002914328 -0.002034453 0.000341396 0.000652003 -0.000723918 -0.000151183 -0.000371603 0.000123539 -0.000484502 -0.000836011 0.000709334 0.000702170 0.000391183 0.000444117 -0.000252186 -0.000491816 0.000655479 0.001118060 -0.000189106 -0.000284862 -0.000504503 0.016786999 0.005590767 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.68228090567 -2061.68228674575 -0.000005840081 -2061.68228679316 -0.000000047404 -2061.68228682766 -0.000000034502 -2061.68228683046 -0.000000002802 -2061.68228683053 -0.000000000067 -2061.68228683088 -0.000000000357 -2061.68228683080 0.000000000086 -2061.68228683076 0.000000000035 -2061.68228683 9 2.055412192645e+03 -9.459706329607e+03 3.045641110365e+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) PT319096S Thu Aug 26 05:02:44 2021 6.80188916e-01 -1.94080973e+00 -1.53835837e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6822868 4.764E-9 1.128E-5 -3.5356325,-5.6587542,9.1943867,-3.5198784,6.3027241,0.9010839 C01 [X(C13H11Cl2F4N3O1)] 1.1014156 1.5483968 1.7278012 0.000012576 0.000015769 -0.000009972 0.000002402 0.000000835 -0.000003666 -0.000006411 -0.000005243 0.000022119 -0.000015521 -0.000011442 0.000020434 0.000005641 0.000001636 0.000020315 -0.000000075 -0.000008142 0.000008239 0.000013620 -0.000009978 0.000014126 0.000015208 -0.000008038 -0.000005998 -0.000027818 0.000004726 0.000003925 0.000020367 -0.000000108 -0.000029529 -0.000006195 -0.000016187 -0.000011993 -0.000020762 0.000003807 0.000007260 0.000010479 0.000000056 0.000022880 0.000004228 0.000016150 0.000009510 0.000008255 0.000002543 -0.000004170 -0.000007571 -0.000005022 0.000003478 0.000001481 0.000009374 0.000008478 0.000003628 0.000004357 0.000004536 0.000000533 -0.000006487 -0.000004678 -0.000010475 -0.000001006 -0.000031449 -0.000004074 0.000003102 -0.000002326 0.000004987 0.000000844 0.000011538 -0.000001453 0.000003605 -0.000034284 0.000007988 0.000012594 0.000000033 -0.000000477 -0.000003248 -0.000005343 -0.000000793 -0.000003629 -0.000007018 0.000000364 0.000005010 0.000013558 0.000000359 -0.000000265 0.000008155 -0.000007943 -0.000008655 0.000002396 0.000010559 0.000012229 -0.000006679 -0.000008035 -0.000005396 0.000000937 -0.000003642 -0.000005748 -0.000016822 -0.000003429 -0.000004774 0.000019766 0.000002000 0.000006729 -0.000027756 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS14 PAULAPLA Optimization tetraconazole CONF211 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:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF211 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/CONF211/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 1.7661 1.7618 1.3785 1.3817 1.3636 1.3641 1.4635 1.3314 1.3589 1.4565 1.3448 1.3218 1.3261 1.3611 1.5421 1.5274 1.5178 1.0899 1.0894 1.0908 1.0898 1.0904 1.3999 1.4018 1.3936 1.3891 1.084 1.5393 1.3876 1.0815 1.3901 1.0823 1.0787 1.0907 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 117.6234 121.2438 109.5542 129.0034 102.7734 102.8777 110.6461 111.8381 107.4291 110.0528 107.1511 109.5737 111.5649 107.9209 107.5365 109.9948 111.2637 108.4319 107.3633 107.3708 109.5615 110.9853 111.9433 109.4837 123.5333 119.7871 116.6686 121.2363 116.3825 122.3812 122.5214 119.1493 118.3278 104.6795 112.6529 108.0008 112.3501 107.6191 111.1746 118.5101 120.5764 120.9134 118.4797 120.6951 120.8249 110.1973 122.8152 126.9874 118.9684 119.593 121.4386 107.8044 109.1328 109.6997 109.0104 109.7436 111.3742 114.5936 121.8916 123.5141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -141.461 99.1346 -19.684 -57.1546 60.7818 -178.5388 -175.8578 -0.5415 75.5072 -45.4388 -162.2266 -98.8103 140.2437 23.4558 0.6447 -179.4307 175.4905 -4.5849 0.2772 -179.4362 -0.4396 179.6398 0.0925 179.8006 -177.0346 -57.306 62.8686 59.8899 179.6185 -60.2069 -60.3815 59.3471 179.5217 64.1251 -178.8123 -56.1514 -171.7704 -54.7078 67.9531 -52.6998 64.3629 -172.9763 -116.9713 61.7803 119.6174 -61.6309 2.0388 -179.2095 -1.2436 178.7299 179.9688 -0.0578 -178.9391 0.6151 -0.1036 179.4507 -179.9355 0.1978 0.0898 -179.7769 0.2256 -179.9556 -179.3321 0.4867 -64.8626 177.6314 56.3978 -177.3676 65.1265 -56.1071 59.2043 -58.3016 -179.5353 -179.9519 0.038 -0.0856 179.9042 179.7995 -0.1903 -0.019 179.9912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00140 0.00296 0.00379 0.00479 0.00578 0.00666 0.00922 0.01470 0.01534 0.01703 0.01754 0.02188 0.02255 0.02321 0.02494 0.02722 0.02939 0.03157 0.03650 0.04331 0.04508 0.04738 0.04875 0.05205 0.05488 0.05784 0.05883 0.06810 0.07188 0.07310 0.08410 0.09233 0.10176 0.10374 0.10770 0.11407 0.11604 0.12095 0.12775 0.12960 0.13781 0.15125 0.15172 0.15470 0.16599 0.17069 0.17501 0.18396 0.18582 0.19574 0.20329 0.21002 0.21064 0.21799 0.22502 0.22829 0.23263 0.24221 0.24759 0.24989 0.25376 0.25440 0.26623 0.27251 0.28461 0.30083 0.30707 0.32191 0.33168 0.33410 0.33876 0.33976 0.34043 0.34235 0.34466 0.34945 0.35048 0.35520 0.36182 0.36455 0.36894 0.36897 0.37088 0.37292 0.37347 0.40270 0.42616 0.43233 0.44329 0.44476 0.46583 0.49005 0.49599 0.50614 0.52373 0.55304 Angle between quadratic step and forces= 75.81 degrees. 1 2 0.00034417 0.00000010 0.00000007 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 3.33753 3.32926 2.60502 2.61108 2.57692 2.57777 2.76565 2.51603 2.56788 2.75238 2.54131 2.49791 2.50591 2.57219 2.91423 2.88643 2.86824 2.05957 2.05864 2.06130 2.05950 2.06047 2.64546 2.64904 2.63355 2.62509 2.04846 2.90890 2.62219 2.04373 2.62684 2.04532 2.03851 2.06113 2.03983 2.05292 2.11610 1.91208 2.25153 1.79373 1.79556 1.93114 1.95194 1.87499 1.92078 1.87014 1.91242 1.94717 1.88357 1.87687 1.91977 1.94192 1.89249 1.87384 1.87397 1.91221 1.93706 1.95378 1.91085 2.15606 2.09068 2.03625 2.11597 2.03126 2.13596 2.13840 2.07955 2.06521 1.82700 1.96616 1.88497 1.96088 1.87831 1.94036 2.06839 2.10446 2.11034 2.06786 2.10653 2.10879 1.92331 2.14353 2.21635 2.07639 2.08729 2.11950 1.88154 1.90473 1.91462 1.90259 1.91539 1.94385 2.00004 2.12741 2.15573 -2.46896 1.73023 -0.34355 -0.99754 1.06084 -3.11609 -3.06930 -0.00945 1.31785 -0.79306 -2.83139 -1.72457 2.44771 0.40938 0.01125 -3.13166 3.06289 -0.08002 0.00484 -3.13175 -0.00767 3.13531 0.00161 3.13811 -3.08984 -1.00018 1.09726 1.04528 3.13493 -1.05081 -1.05386 1.03580 3.13325 1.11919 -3.12086 -0.98003 -2.99796 -0.95483 1.18601 -0.91979 1.12334 -3.01901 -2.04153 1.07827 2.08772 -1.07566 0.03558 -3.12780 -0.02171 3.11942 3.14105 -0.00101 -3.12308 0.01074 -0.00181 3.13200 -3.14047 0.00345 0.00157 -3.13770 0.00394 -3.14082 -3.12994 0.00849 -1.13207 3.10025 0.98433 -3.09565 1.13667 -0.97925 1.03331 -1.01756 -3.13348 -3.14075 0.00066 -0.00149 3.13992 3.13809 -0.00332 -0.00033 3.14144 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 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-0.00006 -0.00011 -0.00012 -0.00012 -0.00016 -0.00017 -0.00016 -0.00020 -0.00017 -0.00017 -0.00021 0.00010 -0.00010 0.00014 -0.00007 0.00017 -0.00004 -0.00027 -0.00024 -0.00007 -0.00004 0.00017 0.00016 -0.00002 -0.00003 0.00008 0.00000 0.00005 -0.00003 0.00007 0.00006 0.00008 0.00007 -0.00005 -0.00004 -0.00004 -0.00008 -0.00008 -0.00007 -0.00003 -0.00002 -0.00002 -0.00003 -0.00000 0.00005 0.00007 -0.00003 -0.00005 -0.00002 -0.00004 3.33754 3.32925 2.60498 2.61113 2.57691 2.57778 2.76567 2.51602 2.56786 2.75236 2.54131 2.49788 2.50589 2.57218 2.91423 2.88646 2.86826 2.05956 2.05865 2.06128 2.05950 2.06046 2.64546 2.64904 2.63355 2.62508 2.04845 2.90891 2.62218 2.04373 2.62684 2.04532 2.03851 2.06113 2.03982 2.05283 2.11614 1.91205 2.25150 1.79378 1.79558 1.93112 1.95191 1.87506 1.92079 1.87010 1.91243 1.94719 1.88355 1.87694 1.91974 1.94189 1.89249 1.87384 1.87400 1.91221 1.93700 1.95384 1.91082 2.15602 2.09072 2.03625 2.11599 2.03125 2.13595 2.13840 2.07954 2.06522 1.82701 1.96617 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0.000300 0.001800 0.001200 YES YES NO YES -1.456203e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2297.0140778321 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 -0.0407081826 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.395398 0.000000 6.805904 9.179931 0.000000 6.852212 9.081862 2.185140 0.000000 7.043063 10.802593 2.786160 3.544754 0.000000 7.075557 10.706617 3.545057 2.781707 2.204051 0.000000 4.958703 8.179281 2.255393 2.254105 2.765940 2.756125 0.000000 4.056581 6.670442 6.215453 4.955356 6.591285 5.396707 4.224390 0.000000 3.925586 7.433565 6.831608 5.701333 6.670927 5.485262 4.655291 1.358861 0.000000 4.778189 6.629833 8.382213 7.086270 8.704249 7.441509 6.385933 2.190513 2.257776 0.000000 3.163889 6.084711 4.277643 3.802488 5.083995 4.675922 2.410221 2.480069 3.164712 4.408700 0.000000 4.222176 6.780653 4.789099 3.564368 5.443461 4.383541 2.926439 1.456498 2.453775 3.610141 1.542143 0.000000 4.218246 6.763067 2.822542 2.850457 4.133345 4.142772 1.463517 3.819495 4.522280 5.862608 1.527434 2.524352 0.000000 2.764652 4.567659 5.276320 4.964580 6.440354 6.173383 3.754932 2.980877 3.794950 4.330230 1.517806 2.534430 2.495325 0.000000 1.766144 4.011954 6.357881 6.254064 7.262723 7.158692 4.757402 3.644742 4.105176 4.461420 2.571200 3.623969 3.605409 1.399916 0.000000 4.038048 4.014957 5.532974 5.097936 7.185364 6.842068 4.446145 3.628389 4.725197 4.788878 2.526416 3.107148 3.062070 1.401812 2.384621 0.000000 6.272506 9.094324 1.378516 1.381727 2.367497 2.366058 1.331427 5.157271 5.684941 7.347537 3.555547 3.775040 2.391968 4.819376 5.941607 5.243542 0.000000 2.692370 2.719795 7.441170 7.383104 8.565616 8.502235 6.035524 4.670596 5.191031 5.023826 3.856392 4.784288 4.769115 2.447769 1.393613 2.776473 7.153154 0.000000 4.542835 2.730364 6.733669 6.412893 8.494442 8.229090 5.785218 4.656942 5.700888 5.322757 3.823326 4.397341 4.362204 2.447156 2.778098 1.389135 6.570931 2.422776 0.000000 4.563795 6.150031 7.272961 5.943338 7.886620 6.657735 5.417913 1.344802 2.208677 1.326072 3.441414 2.528905 4.796712 3.398642 3.888632 3.694776 6.299464 4.561991 4.396177 0.000000 3.989784 1.761770 7.584852 7.429460 9.095654 8.953346 6.448356 5.081758 5.880301 5.413898 4.323005 5.076772 5.054053 2.805905 2.390323 2.388209 7.402584 1.387604 1.390062 4.770007 0.000000 7.153613 10.503957 2.362484 2.359293 1.363649 1.364095 2.371247 5.969690 6.231089 8.121806 4.694117 4.743072 3.748007 6.094311 7.114440 6.665464 1.539322 8.405526 8.018470 7.209034 8.782921 0.000000 4.365478 7.363842 8.082134 6.892621 7.990483 6.762279 5.932297 2.094757 1.321835 1.361145 4.202317 3.493749 5.654542 4.461141 4.523386 5.255531 6.962175 5.343330 5.985772 2.101365 6.006060 7.540983 0.000000 2.577859 6.553779 4.643686 4.368809 4.877705 4.602225 2.548830 2.702353 2.888395 4.496583 1.089876 2.138431 2.121959 2.144751 2.660253 3.418471 3.851678 4.051425 4.590320 3.796597 4.819459 4.726799 3.984658 0.000000 4.836283 7.846599 4.472042 3.074110 4.718635 3.399299 2.560215 2.069930 2.639472 4.209650 2.171143 1.089386 2.743809 3.473351 4.517385 4.106895 3.258465 5.761884 5.438215 3.285046 6.125944 3.949889 3.838598 2.462986 0.000000 4.999173 6.645444 4.832999 3.389773 5.932828 4.809914 3.382481 2.066065 3.306500 3.931636 2.188182 1.090791 2.807701 2.802990 4.060972 2.847760 3.947128 5.028788 4.093683 2.665458 5.019955 5.059009 4.144090 3.058607 1.768619 0.000000 4.048144 6.580993 2.954045 3.659979 4.309071 4.815194 2.069303 4.638593 5.235699 6.555864 2.170973 3.480388 1.089838 2.708608 3.525906 3.320341 2.941592 4.591675 4.429014 5.559412 4.947883 4.223969 6.321869 2.493325 3.756344 3.800237 0.000000 5.046572 6.725069 2.708609 2.468397 4.621150 4.475014 2.097456 4.137077 5.074976 6.141854 2.183263 2.761007 1.090353 2.828743 4.114870 2.872165 2.479378 5.100280 4.142275 4.941540 5.089332 3.993655 6.137315 3.047766 3.049516 2.602532 1.780256 0.000000 4.911080 4.859502 5.031231 4.378607 6.898664 6.424240 4.196461 3.743840 4.978188 5.119058 2.709314 2.956171 2.907975 2.149522 3.372514 1.083998 4.755065 3.860341 2.129277 3.877149 3.364691 6.212822 5.610705 3.760537 3.843777 2.371638 3.377913 2.363800 0.000000 2.805169 2.862988 8.316998 8.352656 9.271933 9.291411 6.860081 5.414456 5.732950 5.501333 4.725207 5.673168 5.666369 3.423604 2.155264 3.857959 8.033317 1.081495 3.404111 5.266672 2.153372 9.219540 5.747319 4.732577 6.610059 6.010605 5.400399 6.090566 4.941825 0.000000 5.625049 2.878459 7.169333 6.785675 9.157027 8.846762 6.468195 5.396297 6.538808 5.981865 4.679499 5.089991 5.053054 3.424607 3.860428 2.153169 7.098194 3.403924 1.082335 5.012844 2.155364 8.588209 6.780982 5.539376 6.106863 4.584243 5.155059 4.625990 2.456134 4.299530 0.000000 5.103220 5.700282 7.325661 5.958479 8.294586 7.094298 5.706850 2.131785 3.235379 2.154855 3.725757 2.856123 4.915623 3.436655 4.071803 3.302526 6.471265 4.537862 3.852481 1.078735 4.423674 7.523608 3.159284 4.327128 3.723417 2.575787 5.675334 4.836942 3.357110 5.339603 4.281261 0.000000 8.193685 11.277728 2.619079 2.611598 2.012936 2.013852 3.307649 6.828264 7.166424 8.976684 5.611787 5.566832 4.566826 6.963416 8.054379 7.391473 2.186997 9.306822 8.725548 8.015238 9.584345 1.090705 8.458295 5.747381 4.770344 5.728728 5.031590 4.610615 6.823941 10.159145 9.200436 8.249122 0.000000 4.782744 8.059420 8.915118 7.782964 8.564845 7.357068 6.710452 3.135677 2.102389 2.154150 5.091799 4.480120 6.533536 5.361036 5.239597 6.238743 7.767178 6.007616 6.910093 3.143641 6.788525 8.214380 1.079429 4.708073 4.709542 5.192273 7.141668 7.099327 6.652888 6.252819 7.734538 4.173087 9.154061 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:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111165 0.1169453 0.1014655 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= 1.18D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.28D-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= 598 598 598 598 598 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68228683089 -2061.68228683 1 2.055412191854e+03 -9.459706327278e+03 3.045641108826e+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. 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. 10539 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= 780000000 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= 2.14D+02 5.88D+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= 4.90D+01 1.21D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.66D-01 5.05D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.24D-03 3.84D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 6.44D-06 2.44D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.20D-08 1.08D-05. 50 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.80D-11 3.72D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.27D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 663 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.158 14.579 232.684 7.757 35.190 251.065 329.363 13.849 258.255 11.163 45.706 301.626 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74571.600S Thu Aug 26 06:26:01 2021 6.80189233e-01 -1.94080977e+00 -1.53835840e+00 3.01158237e+02 1.45786260e+01 2.32683807e+02 7.75687055e+00 3.51895359e+01 2.51064624e+02 -9.5023 -0.0015 0.0003 0.0022 9.8209 14.9062 23.2173 25.6598 29.0964 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 23.1291 25.6471 28.2740 33.3973 38.8865 60.3691 74.4805 82.6848 96.5192 129.9300 135.6603 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0.123710e+01 0.092405 0.212770 20 0.122367e+01 0.087664 0.201855 21 0.119590e+01 0.077695 0.178898 22 0.117123e+01 0.068641 0.158051 23 0.116886e+01 0.067763 0.156031 24 0.115692e+01 0.063302 0.145759 25 0.113853e+01 0.056344 0.129737 26 0.112398e+01 0.050760 0.116879 27 0.110525e+01 0.043459 0.100068 28 0.108508e+01 0.035461 0.081653 29 0.108149e+01 0.034022 0.078339 30 0.106807e+01 0.028599 0.065851 31 0.106473e+01 0.027239 0.062720 32 0.106219e+01 0.026204 0.060337 0.100000e+01 0.000000 0.000000 0.280901e+09 8.448553 19.453511 0.142842e+08 7.154856 16.474664 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6822868 2.439E-9 1.128E-5 0.2365188 0.2575104 -2061.4247765 -2061.4238323 -2061.5002046 -3.5356338,-5.6587534,9.1943871,-3.5198793,6.3027217,0.9010857 C01 [X(C13H11Cl2F4N3O1)] 1.1014159 1.5483968 1.7278012 -0.140613 0.0674908 0.0832216 0.0709642 -0.2419727 -0.3261615 0.1089154 -0.3588997 -0.8774794 -0.8005741 0.4974608 0.115373 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0.0010918 0.2574271 1.3240362 -0.2679535 -0.0149756 -0.3399216 0.3930587 -0.0325504 -0.0920001 0.0414661 0.3403932 0.0430342 -0.1278724 0.0394781 -0.151844 -0.030908 -0.1046072 0.0001425 -0.0576196 -0.3496914 0.1483979 -0.1612101 -0.1487639 -0.1262412 0.2442198 0.5557529 -0.0650711 0.4880005 1.2223533 -0.0354263 -0.0840879 -0.0549025 -0.0650908 -0.0858667 0.0799363 0.0123516 0.0615348 0.0491188 2.1349342 0.2217027 0.2679777 0.5363056 1.6366652 -0.1190733 0.7522323 -0.2512567 1.8899102 -0.3044911 0.1990213 0.1539817 0.1901403 -0.2673416 -0.1729164 0.1346072 -0.1587952 -0.3036806 -0.3309851 0.1237707 -0.0129604 0.1231244 -0.1955947 0.0323753 -0.0144388 0.0366184 -0.0604525 0.7178381 0.4539581 -0.0207812 0.2943773 0.3073767 0.0309087 0.0037583 0.0001071 0.1177684 1.0969096 -0.7387871 -0.1108081 -0.7376734 0.4946852 0.1696686 -0.1397326 0.1809759 0.2342225 0.8976477 0.2201815 -0.1974782 0.0925156 1.5201886 -0.1890185 -0.4038007 -0.1284152 1.3725425 0.3755315 -0.0205985 -0.1797657 0.0190044 0.1779453 0.2389473 -0.2085867 0.2461797 0.4269142 0.0658646 -0.0032567 -0.0055538 -0.0017842 0.023074 -0.02233 0.0365525 -0.0360932 -0.0130207 -0.0192424 -0.0042517 -0.014893 0.1189186 -0.0495524 0.0107933 -0.0111737 0.004126 0.1063411 0.068392 -0.0529378 0.0568408 -0.0744716 0.032509 -0.0463142 -0.0017025 -0.0416902 -0.0415727 -0.0428111 -0.0395731 0.0207029 0.0440554 -0.0494933 0.0638022 0.0194107 0.0990328 0.0327181 -0.0208532 0.0061782 -0.0274654 0.0475191 0.0754379 -0.0108632 0.0059847 -0.0753987 -0.0431693 0.039434 0.0503157 -0.0774917 0.0525176 0.1405446 0.0056796 -0.0834031 0.0056817 0.0310351 0.1032662 0.0359331 -0.0455995 0.0284358 0.1614671 -0.0112737 -0.0457632 -0.0100082 0.0883612 0.1223792 0.0516466 0.0293983 0.0429926 0.1297381 -0.0688216 0.0191588 -0.0681124 0.038521 0.1335484 -0.0161259 0.0101186 -0.0300334 0.1412713 -0.07328 -0.0031343 -0.0803356 0.1182733 -0.0184164 -0.0124343 -0.0475152 0.0553968 0.0366225 0.0027935 0.0322965 -0.0281071 0.0266335 0.1128391 -0.0417545 -0.0029994 -0.0301333 0.1025283 -0.0798762 -0.0013781 -0.0819756 0.0830548 289.5878689|-30.5714778|237.5054276|-0.4351521|33.8097262|257.8133715 0.000012575 0.000015770 -0.000009976 0.000002402 0.000000833 -0.000003668 -0.000006405 -0.000005234 0.000022123 -0.000015520 -0.000011440 0.000020444 0.000005637 0.000001632 0.000020327 -0.000000078 -0.000008149 0.000008241 0.000013629 -0.000009973 0.000014138 0.000015216 -0.000008046 -0.000006010 -0.000027824 0.000004723 0.000003925 0.000020358 -0.000000110 -0.000029528 -0.000006183 -0.000016190 -0.000011991 -0.000020756 0.000003814 0.000007264 0.000010480 0.000000044 0.000022872 0.000004221 0.000016151 0.000009526 0.000008256 0.000002542 -0.000004172 -0.000007582 -0.000005013 0.000003476 0.000001454 0.000009359 0.000008451 0.000003634 0.000004350 0.000004527 0.000000549 -0.000006494 -0.000004673 -0.000010483 -0.000001003 -0.000031440 -0.000004077 0.000003109 -0.000002314 0.000004999 0.000000861 0.000011524 -0.000001437 0.000003612 -0.000034287 0.000007988 0.000012596 0.000000037 -0.000000482 -0.000003246 -0.000005342 -0.000000794 -0.000003631 -0.000007022 0.000000364 0.000005012 0.000013558 0.000000359 -0.000000263 0.000008156 -0.000007947 -0.000008654 0.000002390 0.000010556 0.000012230 -0.000006683 -0.000008036 -0.000005398 0.000000933 -0.000003643 -0.000005746 -0.000016819 -0.000003430 -0.000004776 0.000019768 0.000001998 0.000006729 -0.000027757 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 26-Aug-2021 Gaussian 16 3-Jul-2019 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 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF211 #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 CONF211 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 2297.0140778321 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 -0.0407081826 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.395398 0.000000 6.805904 9.179931 0.000000 6.852212 9.081862 2.185140 0.000000 7.043063 10.802593 2.786160 3.544754 0.000000 7.075557 10.706617 3.545057 2.781707 2.204051 0.000000 4.958703 8.179281 2.255393 2.254105 2.765940 2.756125 0.000000 4.056581 6.670442 6.215453 4.955356 6.591285 5.396707 4.224390 0.000000 3.925586 7.433565 6.831608 5.701333 6.670927 5.485262 4.655291 1.358861 0.000000 4.778189 6.629833 8.382213 7.086270 8.704249 7.441509 6.385933 2.190513 2.257776 0.000000 3.163889 6.084711 4.277643 3.802488 5.083995 4.675922 2.410221 2.480069 3.164712 4.408700 0.000000 4.222176 6.780653 4.789099 3.564368 5.443461 4.383541 2.926439 1.456498 2.453775 3.610141 1.542143 0.000000 4.218246 6.763067 2.822542 2.850457 4.133345 4.142772 1.463517 3.819495 4.522280 5.862608 1.527434 2.524352 0.000000 2.764652 4.567659 5.276320 4.964580 6.440354 6.173383 3.754932 2.980877 3.794950 4.330230 1.517806 2.534430 2.495325 0.000000 1.766144 4.011954 6.357881 6.254064 7.262723 7.158692 4.757402 3.644742 4.105176 4.461420 2.571200 3.623969 3.605409 1.399916 0.000000 4.038048 4.014957 5.532974 5.097936 7.185364 6.842068 4.446145 3.628389 4.725197 4.788878 2.526416 3.107148 3.062070 1.401812 2.384621 0.000000 6.272506 9.094324 1.378516 1.381727 2.367497 2.366058 1.331427 5.157271 5.684941 7.347537 3.555547 3.775040 2.391968 4.819376 5.941607 5.243542 0.000000 2.692370 2.719795 7.441170 7.383104 8.565616 8.502235 6.035524 4.670596 5.191031 5.023826 3.856392 4.784288 4.769115 2.447769 1.393613 2.776473 7.153154 0.000000 4.542835 2.730364 6.733669 6.412893 8.494442 8.229090 5.785218 4.656942 5.700888 5.322757 3.823326 4.397341 4.362204 2.447156 2.778098 1.389135 6.570931 2.422776 0.000000 4.563795 6.150031 7.272961 5.943338 7.886620 6.657735 5.417913 1.344802 2.208677 1.326072 3.441414 2.528905 4.796712 3.398642 3.888632 3.694776 6.299464 4.561991 4.396177 0.000000 3.989784 1.761770 7.584852 7.429460 9.095654 8.953346 6.448356 5.081758 5.880301 5.413898 4.323005 5.076772 5.054053 2.805905 2.390323 2.388209 7.402584 1.387604 1.390062 4.770007 0.000000 7.153613 10.503957 2.362484 2.359293 1.363649 1.364095 2.371247 5.969690 6.231089 8.121806 4.694117 4.743072 3.748007 6.094311 7.114440 6.665464 1.539322 8.405526 8.018470 7.209034 8.782921 0.000000 4.365478 7.363842 8.082134 6.892621 7.990483 6.762279 5.932297 2.094757 1.321835 1.361145 4.202317 3.493749 5.654542 4.461141 4.523386 5.255531 6.962175 5.343330 5.985772 2.101365 6.006060 7.540983 0.000000 2.577859 6.553779 4.643686 4.368809 4.877705 4.602225 2.548830 2.702353 2.888395 4.496583 1.089876 2.138431 2.121959 2.144751 2.660253 3.418471 3.851678 4.051425 4.590320 3.796597 4.819459 4.726799 3.984658 0.000000 4.836283 7.846599 4.472042 3.074110 4.718635 3.399299 2.560215 2.069930 2.639472 4.209650 2.171143 1.089386 2.743809 3.473351 4.517385 4.106895 3.258465 5.761884 5.438215 3.285046 6.125944 3.949889 3.838598 2.462986 0.000000 4.999173 6.645444 4.832999 3.389773 5.932828 4.809914 3.382481 2.066065 3.306500 3.931636 2.188182 1.090791 2.807701 2.802990 4.060972 2.847760 3.947128 5.028788 4.093683 2.665458 5.019955 5.059009 4.144090 3.058607 1.768619 0.000000 4.048144 6.580993 2.954045 3.659979 4.309071 4.815194 2.069303 4.638593 5.235699 6.555864 2.170973 3.480388 1.089838 2.708608 3.525906 3.320341 2.941592 4.591675 4.429014 5.559412 4.947883 4.223969 6.321869 2.493325 3.756344 3.800237 0.000000 5.046572 6.725069 2.708609 2.468397 4.621150 4.475014 2.097456 4.137077 5.074976 6.141854 2.183263 2.761007 1.090353 2.828743 4.114870 2.872165 2.479378 5.100280 4.142275 4.941540 5.089332 3.993655 6.137315 3.047766 3.049516 2.602532 1.780256 0.000000 4.911080 4.859502 5.031231 4.378607 6.898664 6.424240 4.196461 3.743840 4.978188 5.119058 2.709314 2.956171 2.907975 2.149522 3.372514 1.083998 4.755065 3.860341 2.129277 3.877149 3.364691 6.212822 5.610705 3.760537 3.843777 2.371638 3.377913 2.363800 0.000000 2.805169 2.862988 8.316998 8.352656 9.271933 9.291411 6.860081 5.414456 5.732950 5.501333 4.725207 5.673168 5.666369 3.423604 2.155264 3.857959 8.033317 1.081495 3.404111 5.266672 2.153372 9.219540 5.747319 4.732577 6.610059 6.010605 5.400399 6.090566 4.941825 0.000000 5.625049 2.878459 7.169333 6.785675 9.157027 8.846762 6.468195 5.396297 6.538808 5.981865 4.679499 5.089991 5.053054 3.424607 3.860428 2.153169 7.098194 3.403924 1.082335 5.012844 2.155364 8.588209 6.780982 5.539376 6.106863 4.584243 5.155059 4.625990 2.456134 4.299530 0.000000 5.103220 5.700282 7.325661 5.958479 8.294586 7.094298 5.706850 2.131785 3.235379 2.154855 3.725757 2.856123 4.915623 3.436655 4.071803 3.302526 6.471265 4.537862 3.852481 1.078735 4.423674 7.523608 3.159284 4.327128 3.723417 2.575787 5.675334 4.836942 3.357110 5.339603 4.281261 0.000000 8.193685 11.277728 2.619079 2.611598 2.012936 2.013852 3.307649 6.828264 7.166424 8.976684 5.611787 5.566832 4.566826 6.963416 8.054379 7.391473 2.186997 9.306822 8.725548 8.015238 9.584345 1.090705 8.458295 5.747381 4.770344 5.728728 5.031590 4.610615 6.823941 10.159145 9.200436 8.249122 0.000000 4.782744 8.059420 8.915118 7.782964 8.564845 7.357068 6.710452 3.135677 2.102389 2.154150 5.091799 4.480120 6.533536 5.361036 5.239597 6.238743 7.767178 6.007616 6.910093 3.143641 6.788525 8.214380 1.079429 4.708073 4.709542 5.192273 7.141668 7.099327 6.652888 6.252819 7.734538 4.173087 9.154061 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:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111165 0.1169453 0.1014655 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= 1.18D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.28D-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= 598 598 598 598 598 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68228683078 -2061.68228683 1 2.055412192671e+03 -9.459706326781e+03 3.045641107513e+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. PT1430.800S Thu Aug 26 06:27:45 2021 GINC-BELVIS14 PAULAPLA 26-Aug-2021 0 Wavefunction tetraconazole CONF211 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6822868 RMSD=3.975e-09 Dipole=1.1014153,1.5483969,1.7278013 Quadrupole=-3.5356309,-5.6587549,9.1943858,-3.5198779,6.3027253,0.9010823 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6961623768 0.2181464334 -2.5970422109 0 -4.7513192393 3.2908604436 0.6177302388 0 4.2269242065 1.3784242868 0.5479735779 0 3.5231992033 -0.2550380538 1.8173859278 0 5.1928718051 -0.467135556 -1.3023075287 0 4.4699795916 -2.1115476348 -0.0251320985 0 2.668111067 -0.0389340842 -0.2570081137 0 -0.8905659215 -2.1487141508 0.5974589774 0 -0.9262846139 -2.989693553 -0.4693028899 0 -2.8775091053 -3.0684945657 0.663862767 0 0.2615752631 -0.0761666677 -0.1290805215 0 0.2532213623 -1.2790660774 0.8358907101 0 1.5066186035 0.7811774913 0.0897384864 0 -0.9876320182 0.773476844 0.01693812 0 -1.9229972659 0.9559727677 -1.0085135447 0 -1.2626961392 1.4030998349 1.2388180717 0 3.7576905933 0.0831769515 0.4983739726 0 -3.0756489404 1.7209012557 -0.8398854338 0 -2.3994093962 2.1753594546 1.4417831306 0 -2.0631529646 -2.2038961805 1.2535748386 0 -3.297342994 2.3221922836 0.3908649011 0 4.8957495069 -0.8156220036 -0.0178565132 0 -2.1344621562 -3.5190721492 -0.3837900197 0 0.3177656116 -0.4715421012 -1.1431566194 0 1.1579791615 -1.8707579732 0.7014400921 0 0.2063516431 -0.9519714415 1.8754281031 0 1.5077596503 1.6446070505 -0.5752688416 0 1.5929402383 1.1179703128 1.1231740057 0 -0.569673623 1.2812154108 2.0633884062 0 -3.7807653774 1.8395487131 -1.651283043 0 -2.5821600134 2.6489639824 2.3976856785 0 -2.2700381213 -1.6126171866 2.1317867314 0 5.7874607385 -0.7242441217 0.6035441095 0 -2.4872287817 -4.2524723189 -1.092906851 Gaussian 16 26-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:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF211 #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 CONF211 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 2297.0140778321 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 -0.0407081826 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.395398 0.000000 6.805904 9.179931 0.000000 6.852212 9.081862 2.185140 0.000000 7.043063 10.802593 2.786160 3.544754 0.000000 7.075557 10.706617 3.545057 2.781707 2.204051 0.000000 4.958703 8.179281 2.255393 2.254105 2.765940 2.756125 0.000000 4.056581 6.670442 6.215453 4.955356 6.591285 5.396707 4.224390 0.000000 3.925586 7.433565 6.831608 5.701333 6.670927 5.485262 4.655291 1.358861 0.000000 4.778189 6.629833 8.382213 7.086270 8.704249 7.441509 6.385933 2.190513 2.257776 0.000000 3.163889 6.084711 4.277643 3.802488 5.083995 4.675922 2.410221 2.480069 3.164712 4.408700 0.000000 4.222176 6.780653 4.789099 3.564368 5.443461 4.383541 2.926439 1.456498 2.453775 3.610141 1.542143 0.000000 4.218246 6.763067 2.822542 2.850457 4.133345 4.142772 1.463517 3.819495 4.522280 5.862608 1.527434 2.524352 0.000000 2.764652 4.567659 5.276320 4.964580 6.440354 6.173383 3.754932 2.980877 3.794950 4.330230 1.517806 2.534430 2.495325 0.000000 1.766144 4.011954 6.357881 6.254064 7.262723 7.158692 4.757402 3.644742 4.105176 4.461420 2.571200 3.623969 3.605409 1.399916 0.000000 4.038048 4.014957 5.532974 5.097936 7.185364 6.842068 4.446145 3.628389 4.725197 4.788878 2.526416 3.107148 3.062070 1.401812 2.384621 0.000000 6.272506 9.094324 1.378516 1.381727 2.367497 2.366058 1.331427 5.157271 5.684941 7.347537 3.555547 3.775040 2.391968 4.819376 5.941607 5.243542 0.000000 2.692370 2.719795 7.441170 7.383104 8.565616 8.502235 6.035524 4.670596 5.191031 5.023826 3.856392 4.784288 4.769115 2.447769 1.393613 2.776473 7.153154 0.000000 4.542835 2.730364 6.733669 6.412893 8.494442 8.229090 5.785218 4.656942 5.700888 5.322757 3.823326 4.397341 4.362204 2.447156 2.778098 1.389135 6.570931 2.422776 0.000000 4.563795 6.150031 7.272961 5.943338 7.886620 6.657735 5.417913 1.344802 2.208677 1.326072 3.441414 2.528905 4.796712 3.398642 3.888632 3.694776 6.299464 4.561991 4.396177 0.000000 3.989784 1.761770 7.584852 7.429460 9.095654 8.953346 6.448356 5.081758 5.880301 5.413898 4.323005 5.076772 5.054053 2.805905 2.390323 2.388209 7.402584 1.387604 1.390062 4.770007 0.000000 7.153613 10.503957 2.362484 2.359293 1.363649 1.364095 2.371247 5.969690 6.231089 8.121806 4.694117 4.743072 3.748007 6.094311 7.114440 6.665464 1.539322 8.405526 8.018470 7.209034 8.782921 0.000000 4.365478 7.363842 8.082134 6.892621 7.990483 6.762279 5.932297 2.094757 1.321835 1.361145 4.202317 3.493749 5.654542 4.461141 4.523386 5.255531 6.962175 5.343330 5.985772 2.101365 6.006060 7.540983 0.000000 2.577859 6.553779 4.643686 4.368809 4.877705 4.602225 2.548830 2.702353 2.888395 4.496583 1.089876 2.138431 2.121959 2.144751 2.660253 3.418471 3.851678 4.051425 4.590320 3.796597 4.819459 4.726799 3.984658 0.000000 4.836283 7.846599 4.472042 3.074110 4.718635 3.399299 2.560215 2.069930 2.639472 4.209650 2.171143 1.089386 2.743809 3.473351 4.517385 4.106895 3.258465 5.761884 5.438215 3.285046 6.125944 3.949889 3.838598 2.462986 0.000000 4.999173 6.645444 4.832999 3.389773 5.932828 4.809914 3.382481 2.066065 3.306500 3.931636 2.188182 1.090791 2.807701 2.802990 4.060972 2.847760 3.947128 5.028788 4.093683 2.665458 5.019955 5.059009 4.144090 3.058607 1.768619 0.000000 4.048144 6.580993 2.954045 3.659979 4.309071 4.815194 2.069303 4.638593 5.235699 6.555864 2.170973 3.480388 1.089838 2.708608 3.525906 3.320341 2.941592 4.591675 4.429014 5.559412 4.947883 4.223969 6.321869 2.493325 3.756344 3.800237 0.000000 5.046572 6.725069 2.708609 2.468397 4.621150 4.475014 2.097456 4.137077 5.074976 6.141854 2.183263 2.761007 1.090353 2.828743 4.114870 2.872165 2.479378 5.100280 4.142275 4.941540 5.089332 3.993655 6.137315 3.047766 3.049516 2.602532 1.780256 0.000000 4.911080 4.859502 5.031231 4.378607 6.898664 6.424240 4.196461 3.743840 4.978188 5.119058 2.709314 2.956171 2.907975 2.149522 3.372514 1.083998 4.755065 3.860341 2.129277 3.877149 3.364691 6.212822 5.610705 3.760537 3.843777 2.371638 3.377913 2.363800 0.000000 2.805169 2.862988 8.316998 8.352656 9.271933 9.291411 6.860081 5.414456 5.732950 5.501333 4.725207 5.673168 5.666369 3.423604 2.155264 3.857959 8.033317 1.081495 3.404111 5.266672 2.153372 9.219540 5.747319 4.732577 6.610059 6.010605 5.400399 6.090566 4.941825 0.000000 5.625049 2.878459 7.169333 6.785675 9.157027 8.846762 6.468195 5.396297 6.538808 5.981865 4.679499 5.089991 5.053054 3.424607 3.860428 2.153169 7.098194 3.403924 1.082335 5.012844 2.155364 8.588209 6.780982 5.539376 6.106863 4.584243 5.155059 4.625990 2.456134 4.299530 0.000000 5.103220 5.700282 7.325661 5.958479 8.294586 7.094298 5.706850 2.131785 3.235379 2.154855 3.725757 2.856123 4.915623 3.436655 4.071803 3.302526 6.471265 4.537862 3.852481 1.078735 4.423674 7.523608 3.159284 4.327128 3.723417 2.575787 5.675334 4.836942 3.357110 5.339603 4.281261 0.000000 8.193685 11.277728 2.619079 2.611598 2.012936 2.013852 3.307649 6.828264 7.166424 8.976684 5.611787 5.566832 4.566826 6.963416 8.054379 7.391473 2.186997 9.306822 8.725548 8.015238 9.584345 1.090705 8.458295 5.747381 4.770344 5.728728 5.031590 4.610615 6.823941 10.159145 9.200436 8.249122 0.000000 4.782744 8.059420 8.915118 7.782964 8.564845 7.357068 6.710452 3.135677 2.102389 2.154150 5.091799 4.480120 6.533536 5.361036 5.239597 6.238743 7.767178 6.007616 6.910093 3.143641 6.788525 8.214380 1.079429 4.708073 4.709542 5.192273 7.141668 7.099327 6.652888 6.252819 7.734538 4.173087 9.154061 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:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111165 0.1169453 0.1014655 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= 1.18D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.28D-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= 598 598 598 598 598 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68228683078 -2061.68228683074 0.000000000037 -2061.68228683 2 2.055412192286e+03 -9.459706327872e+03 3.045641108989e+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 4.9797 248.98 0.0094 0.000 93 95 -0.18292 93 96 -0.35108 94 95 0.53077 94 96 -0.23203 -2061.49928569 2 Singlet-A 5.5068 225.15 0.1245 0.000 93 95 0.32812 93 96 -0.10211 94 95 0.28125 94 96 0.54358 3 Singlet-A 5.7247 216.58 0.0000 0.000 94 97 0.56697 94 98 -0.39576 4 Singlet-A 5.7397 216.01 0.0021 0.000 92 95 0.67608 93 95 0.14074 5 Singlet-A 5.8229 212.92 0.0175 0.000 92 95 -0.10617 92 96 0.66462 93 96 0.19912 6 Singlet-A 6.0327 205.52 0.0620 0.000 93 95 -0.10522 93 96 0.16569 93 97 0.52010 93 98 -0.35874 7 Singlet-A 6.0415 205.22 0.2159 0.000 92 95 -0.11506 93 95 0.39863 93 96 -0.22512 93 97 0.18513 93 98 -0.14952 94 95 -0.10177 94 96 -0.21085 94 97 -0.19460 94 98 -0.30799 8 Singlet-A 6.0685 204.31 0.4609 0.000 92 96 -0.15825 93 95 0.35519 93 96 0.33852 94 95 0.24364 94 96 -0.28087 94 97 0.12365 94 98 0.17342 9 Singlet-A 6.1133 202.81 0.2803 0.000 93 95 0.13937 93 96 -0.31969 94 95 -0.19491 94 97 0.31780 94 98 0.43157 94 99 -0.10123 10 Singlet-A 6.2830 197.33 0.0082 0.000 91 95 0.49016 91 96 0.22931 91 97 0.28475 91 98 0.32779 PT36732.600S Thu Aug 26 07:08:49 2021 GINC-BELVIS14 PAULAPLA 26-Aug-2021 0 Electronic spectrum tetraconazole CONF211 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6822868 RMSD=1.730e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6961623768 0.2181464334 -2.5970422109 0 -4.7513192393 3.2908604436 0.6177302388 0 4.2269242065 1.3784242868 0.5479735779 0 3.5231992033 -0.2550380538 1.8173859278 0 5.1928718051 -0.467135556 -1.3023075287 0 4.4699795916 -2.1115476348 -0.0251320985 0 2.668111067 -0.0389340842 -0.2570081137 0 -0.8905659215 -2.1487141508 0.5974589774 0 -0.9262846139 -2.989693553 -0.4693028899 0 -2.8775091053 -3.0684945657 0.663862767 0 0.2615752631 -0.0761666677 -0.1290805215 0 0.2532213623 -1.2790660774 0.8358907101 0 1.5066186035 0.7811774913 0.0897384864 0 -0.9876320182 0.773476844 0.01693812 0 -1.9229972659 0.9559727677 -1.0085135447 0 -1.2626961392 1.4030998349 1.2388180717 0 3.7576905933 0.0831769515 0.4983739726 0 -3.0756489404 1.7209012557 -0.8398854338 0 -2.3994093962 2.1753594546 1.4417831306 0 -2.0631529646 -2.2038961805 1.2535748386 0 -3.297342994 2.3221922836 0.3908649011 0 4.8957495069 -0.8156220036 -0.0178565132 0 -2.1344621562 -3.5190721492 -0.3837900197 0 0.3177656116 -0.4715421012 -1.1431566194 0 1.1579791615 -1.8707579732 0.7014400921 0 0.2063516431 -0.9519714415 1.8754281031 0 1.5077596503 1.6446070505 -0.5752688416 0 1.5929402383 1.1179703128 1.1231740057 0 -0.569673623 1.2812154108 2.0633884062 0 -3.7807653774 1.8395487131 -1.651283043 0 -2.5821600134 2.6489639824 2.3976856785 0 -2.2700381213 -1.6126171866 2.1317867314 0 5.7874607385 -0.7242441217 0.6035441095 0 -2.4872287817 -4.2524723189 -1.092906851 Gaussian 16 26-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:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF211 #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 CONF211 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 2297.0140778321 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 -0.0407081826 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.395398 0.000000 6.805904 9.179931 0.000000 6.852212 9.081862 2.185140 0.000000 7.043063 10.802593 2.786160 3.544754 0.000000 7.075557 10.706617 3.545057 2.781707 2.204051 0.000000 4.958703 8.179281 2.255393 2.254105 2.765940 2.756125 0.000000 4.056581 6.670442 6.215453 4.955356 6.591285 5.396707 4.224390 0.000000 3.925586 7.433565 6.831608 5.701333 6.670927 5.485262 4.655291 1.358861 0.000000 4.778189 6.629833 8.382213 7.086270 8.704249 7.441509 6.385933 2.190513 2.257776 0.000000 3.163889 6.084711 4.277643 3.802488 5.083995 4.675922 2.410221 2.480069 3.164712 4.408700 0.000000 4.222176 6.780653 4.789099 3.564368 5.443461 4.383541 2.926439 1.456498 2.453775 3.610141 1.542143 0.000000 4.218246 6.763067 2.822542 2.850457 4.133345 4.142772 1.463517 3.819495 4.522280 5.862608 1.527434 2.524352 0.000000 2.764652 4.567659 5.276320 4.964580 6.440354 6.173383 3.754932 2.980877 3.794950 4.330230 1.517806 2.534430 2.495325 0.000000 1.766144 4.011954 6.357881 6.254064 7.262723 7.158692 4.757402 3.644742 4.105176 4.461420 2.571200 3.623969 3.605409 1.399916 0.000000 4.038048 4.014957 5.532974 5.097936 7.185364 6.842068 4.446145 3.628389 4.725197 4.788878 2.526416 3.107148 3.062070 1.401812 2.384621 0.000000 6.272506 9.094324 1.378516 1.381727 2.367497 2.366058 1.331427 5.157271 5.684941 7.347537 3.555547 3.775040 2.391968 4.819376 5.941607 5.243542 0.000000 2.692370 2.719795 7.441170 7.383104 8.565616 8.502235 6.035524 4.670596 5.191031 5.023826 3.856392 4.784288 4.769115 2.447769 1.393613 2.776473 7.153154 0.000000 4.542835 2.730364 6.733669 6.412893 8.494442 8.229090 5.785218 4.656942 5.700888 5.322757 3.823326 4.397341 4.362204 2.447156 2.778098 1.389135 6.570931 2.422776 0.000000 4.563795 6.150031 7.272961 5.943338 7.886620 6.657735 5.417913 1.344802 2.208677 1.326072 3.441414 2.528905 4.796712 3.398642 3.888632 3.694776 6.299464 4.561991 4.396177 0.000000 3.989784 1.761770 7.584852 7.429460 9.095654 8.953346 6.448356 5.081758 5.880301 5.413898 4.323005 5.076772 5.054053 2.805905 2.390323 2.388209 7.402584 1.387604 1.390062 4.770007 0.000000 7.153613 10.503957 2.362484 2.359293 1.363649 1.364095 2.371247 5.969690 6.231089 8.121806 4.694117 4.743072 3.748007 6.094311 7.114440 6.665464 1.539322 8.405526 8.018470 7.209034 8.782921 0.000000 4.365478 7.363842 8.082134 6.892621 7.990483 6.762279 5.932297 2.094757 1.321835 1.361145 4.202317 3.493749 5.654542 4.461141 4.523386 5.255531 6.962175 5.343330 5.985772 2.101365 6.006060 7.540983 0.000000 2.577859 6.553779 4.643686 4.368809 4.877705 4.602225 2.548830 2.702353 2.888395 4.496583 1.089876 2.138431 2.121959 2.144751 2.660253 3.418471 3.851678 4.051425 4.590320 3.796597 4.819459 4.726799 3.984658 0.000000 4.836283 7.846599 4.472042 3.074110 4.718635 3.399299 2.560215 2.069930 2.639472 4.209650 2.171143 1.089386 2.743809 3.473351 4.517385 4.106895 3.258465 5.761884 5.438215 3.285046 6.125944 3.949889 3.838598 2.462986 0.000000 4.999173 6.645444 4.832999 3.389773 5.932828 4.809914 3.382481 2.066065 3.306500 3.931636 2.188182 1.090791 2.807701 2.802990 4.060972 2.847760 3.947128 5.028788 4.093683 2.665458 5.019955 5.059009 4.144090 3.058607 1.768619 0.000000 4.048144 6.580993 2.954045 3.659979 4.309071 4.815194 2.069303 4.638593 5.235699 6.555864 2.170973 3.480388 1.089838 2.708608 3.525906 3.320341 2.941592 4.591675 4.429014 5.559412 4.947883 4.223969 6.321869 2.493325 3.756344 3.800237 0.000000 5.046572 6.725069 2.708609 2.468397 4.621150 4.475014 2.097456 4.137077 5.074976 6.141854 2.183263 2.761007 1.090353 2.828743 4.114870 2.872165 2.479378 5.100280 4.142275 4.941540 5.089332 3.993655 6.137315 3.047766 3.049516 2.602532 1.780256 0.000000 4.911080 4.859502 5.031231 4.378607 6.898664 6.424240 4.196461 3.743840 4.978188 5.119058 2.709314 2.956171 2.907975 2.149522 3.372514 1.083998 4.755065 3.860341 2.129277 3.877149 3.364691 6.212822 5.610705 3.760537 3.843777 2.371638 3.377913 2.363800 0.000000 2.805169 2.862988 8.316998 8.352656 9.271933 9.291411 6.860081 5.414456 5.732950 5.501333 4.725207 5.673168 5.666369 3.423604 2.155264 3.857959 8.033317 1.081495 3.404111 5.266672 2.153372 9.219540 5.747319 4.732577 6.610059 6.010605 5.400399 6.090566 4.941825 0.000000 5.625049 2.878459 7.169333 6.785675 9.157027 8.846762 6.468195 5.396297 6.538808 5.981865 4.679499 5.089991 5.053054 3.424607 3.860428 2.153169 7.098194 3.403924 1.082335 5.012844 2.155364 8.588209 6.780982 5.539376 6.106863 4.584243 5.155059 4.625990 2.456134 4.299530 0.000000 5.103220 5.700282 7.325661 5.958479 8.294586 7.094298 5.706850 2.131785 3.235379 2.154855 3.725757 2.856123 4.915623 3.436655 4.071803 3.302526 6.471265 4.537862 3.852481 1.078735 4.423674 7.523608 3.159284 4.327128 3.723417 2.575787 5.675334 4.836942 3.357110 5.339603 4.281261 0.000000 8.193685 11.277728 2.619079 2.611598 2.012936 2.013852 3.307649 6.828264 7.166424 8.976684 5.611787 5.566832 4.566826 6.963416 8.054379 7.391473 2.186997 9.306822 8.725548 8.015238 9.584345 1.090705 8.458295 5.747381 4.770344 5.728728 5.031590 4.610615 6.823941 10.159145 9.200436 8.249122 0.000000 4.782744 8.059420 8.915118 7.782964 8.564845 7.357068 6.710452 3.135677 2.102389 2.154150 5.091799 4.480120 6.533536 5.361036 5.239597 6.238743 7.767178 6.007616 6.910093 3.143641 6.788525 8.214380 1.079429 4.708073 4.709542 5.192273 7.141668 7.099327 6.652888 6.252819 7.734538 4.173087 9.154061 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:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3111165 0.1169453 0.1014655 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= 1.09D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 6.31D-07 NBFU= 1009 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= 1122 1122 1122 1122 1122 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68535646852 -2061.72587145393 -0.040514985410 -2061.76636316525 -0.040491711318 -2061.76712991944 -0.000766754194 -2061.76719372315 -0.000063803705 -2061.76719710554 -0.000003382390 -2061.76719790812 -0.000000802579 -2061.76719795525 -0.000000047134 -2061.76719796317 -0.000000007919 -2061.76719796351 -0.000000000342 -2061.76719796359 -0.000000000082 -2061.76719796360 -0.000000000006 -2061.76719796 12 2.054993030678e+03 -9.459946999405e+03 3.046216030997e+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. PT33529.400S Thu Aug 26 07:46:13 2021 GINC-BELVIS14 PAULAPLA 26-Aug-2021 0 Single Point tetraconazole CONF211 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.767198 RMSD=5.642e-09 Dipole=1.1023215,1.5078369,1.6815054 Quadrupole=-3.7251504,-5.4266609,9.1518113,-3.3908028,6.0062,0.830047 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6961623768 0.2181464334 -2.5970422109 0 -4.7513192393 3.2908604436 0.6177302388 0 4.2269242065 1.3784242868 0.5479735779 0 3.5231992033 -0.2550380538 1.8173859278 0 5.1928718051 -0.467135556 -1.3023075287 0 4.4699795916 -2.1115476348 -0.0251320985 0 2.668111067 -0.0389340842 -0.2570081137 0 -0.8905659215 -2.1487141508 0.5974589774 0 -0.9262846139 -2.989693553 -0.4693028899 0 -2.8775091053 -3.0684945657 0.663862767 0 0.2615752631 -0.0761666677 -0.1290805215 0 0.2532213623 -1.2790660774 0.8358907101 0 1.5066186035 0.7811774913 0.0897384864 0 -0.9876320182 0.773476844 0.01693812 0 -1.9229972659 0.9559727677 -1.0085135447 0 -1.2626961392 1.4030998349 1.2388180717 0 3.7576905933 0.0831769515 0.4983739726 0 -3.0756489404 1.7209012557 -0.8398854338 0 -2.3994093962 2.1753594546 1.4417831306 0 -2.0631529646 -2.2038961805 1.2535748386 0 -3.297342994 2.3221922836 0.3908649011 0 4.8957495069 -0.8156220036 -0.0178565132 0 -2.1344621562 -3.5190721492 -0.3837900197 0 0.3177656116 -0.4715421012 -1.1431566194 0 1.1579791615 -1.8707579732 0.7014400921 0 0.2063516431 -0.9519714415 1.8754281031 0 1.5077596503 1.6446070505 -0.5752688416 0 1.5929402383 1.1179703128 1.1231740057 0 -0.569673623 1.2812154108 2.0633884062 0 -3.7807653774 1.8395487131 -1.651283043 0 -2.5821600134 2.6489639824 2.3976856785 0 -2.2700381213 -1.6126171866 2.1317867314 0 5.7874607385 -0.7242441217 0.6035441095 0 -2.4872287817 -4.2524723189 -1.092906851