Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triflumizole_E CONF71 octanol EM64L-G16RevC.01 17-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2951010/Gau-4048.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2951010/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF71/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 triflumizole_E CONF71 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 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7322 1.3441 1.3362 1.3385 1.3844 1.4117 1.4004 1.3812 1.3678 1.2571 1.3855 1.2957 1.3732 1.5079 1.0987 1.0998 1.5139 1.0988 1.0988 1.3993 1.3935 1.5207 1.093 1.0932 1.3893 1.4956 1.3802 1.0817 1.3814 1.0809 1.3553 1.0761 1.0917 1.0917 1.0902 1.0774 1.3863 1.0817 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 115.0718 127.887 125.5641 106.5353 127.3809 105.9152 116.9321 114.5291 128.5321 108.9335 111.6895 112.6605 108.9844 108.0016 106.4424 108.5173 110.6223 110.3137 110.2285 110.2411 106.9202 121.3197 119.711 118.59 111.5681 109.3604 109.1666 109.8481 110.0445 106.7285 120.4317 119.6936 119.8648 121.0669 119.2324 119.6975 119.6871 120.802 119.5108 105.4195 123.579 131.0012 111.6328 111.638 110.9989 107.5988 107.3732 107.3775 111.6352 121.8988 126.466 106.431 106.4847 112.0684 106.7466 112.3832 112.3002 119.5141 119.7913 120.6945 119.5083 119.8363 120.6537 110.4946 121.9237 127.5816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 156.591 -82.9741 36.7718 -176.463 62.4961 -55.5962 -176.6985 2.4452 1.7744 -179.0819 178.7643 -1.0676 0.0601 -179.7718 -178.8582 1.2158 -0.1154 179.9586 179.2093 0.2052 -93.0331 94.137 0.1189 -179.9593 -0.0786 179.8515 171.8309 49.7443 -65.5032 -9.1451 -131.2317 113.5207 179.9548 -58.3186 58.1129 -58.7618 62.9648 179.3962 59.0432 -179.2301 -62.7987 -175.5302 5.6164 -2.622 178.5245 175.6164 -5.0344 2.5913 -178.0595 -60.2252 60.2552 -179.9806 178.3307 -61.1889 58.5753 61.1082 -178.4114 -58.6472 0.992 -178.9184 179.8435 -0.067 61.9609 -178.2339 -57.8553 -116.8991 2.9061 123.2847 -0.913 178.9932 179.7408 -0.353 -179.7302 0.7408 0.1814 -179.3476 0.0093 -179.9159 179.8238 -0.1014 179.6858 -0.7868 -0.2195 179.3079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2196.5490904315 38 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= 604 RedAO= T EigKep= 1.32D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.10D-07 NBFU= 602 Berny optimization. local minimum Step number 80 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00263 0.00339 0.00513 0.00520 0.00953 0.01148 0.01617 0.01757 0.02089 0.02141 0.02209 0.02272 0.02304 0.02313 0.02363 0.02425 0.02492 0.02534 0.02785 0.03711 0.03810 0.04151 0.04365 0.04926 0.05347 0.05508 0.05566 0.05890 0.06308 0.06443 0.08002 0.08294 0.10404 0.11152 0.11705 0.11974 0.12203 0.13594 0.14183 0.15185 0.15570 0.15791 0.15893 0.15954 0.15994 0.16014 0.16095 0.16200 0.16882 0.18792 0.21014 0.21306 0.21772 0.22684 0.22972 0.23435 0.23596 0.24288 0.24357 0.25007 0.25241 0.25905 0.26879 0.28305 0.28737 0.29701 0.30626 0.31772 0.32162 0.33010 0.33229 0.33641 0.33832 0.34436 0.34578 0.34614 0.34725 0.34822 0.35056 0.35778 0.35802 0.36107 0.36177 0.36305 0.36560 0.37526 0.38193 0.41560 0.42182 0.43443 0.43583 0.44289 0.45181 0.46099 0.47179 0.47852 0.48266 0.49540 0.50128 0.51343 0.52628 0.53782 0.54187 0.58042 0.66037 0.81557 1.32685 -2.30517313e-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 R36 R37 R38 R39 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 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33266 2.56874 2.55830 2.56978 2.65070 2.72050 2.67970 2.63570 2.60957 2.39393 2.63294 2.47088 2.62196 2.88772 2.06914 2.07328 2.86752 2.07615 2.06899 2.66170 2.64936 2.89033 2.06982 2.06613 2.63733 2.84107 2.61920 2.04592 2.61934 2.04292 2.57316 2.03312 2.06928 2.06929 2.06628 2.03570 2.63150 2.04628 2.03913 1.99706 2.23531 2.19198 1.85583 2.22487 1.84790 2.02982 1.98562 2.26763 1.99830 1.87760 1.93862 1.87897 1.88996 1.87582 1.89059 1.90181 1.91955 1.94001 1.92885 1.88301 2.08903 2.12261 2.06478 1.94889 1.90210 1.89536 1.92619 1.91962 1.86967 2.10791 2.09477 2.08027 2.11482 2.07480 2.09350 2.08046 2.10069 2.10203 1.84448 2.14786 2.29068 1.93884 1.94590 1.93451 1.88189 1.87992 1.88007 1.94838 2.12107 2.21362 1.85196 1.85027 1.97733 1.85403 1.96362 1.95723 2.08187 2.09807 2.10314 2.08197 2.08616 2.11505 1.92816 2.12435 2.23068 1.46556 -2.73018 -0.68173 -3.01514 1.15533 -0.90540 2.98243 -0.17366 -0.14617 2.98092 -3.12828 -0.00424 0.00231 3.12634 3.13326 -0.02346 0.00232 3.12879 -3.06618 0.09271 -2.16397 1.10457 -0.00585 -3.13134 0.00739 -3.13376 -2.97715 1.21935 -0.80384 0.14749 -1.93919 2.32081 3.08164 -1.06911 0.96203 -1.11263 1.01980 3.05095 0.97767 3.11010 -1.14194 -3.07748 0.04087 -0.05864 3.05971 3.05873 -0.09478 0.04238 -3.11114 -1.06598 1.03353 3.12779 3.09867 -1.08500 1.00926 1.03951 3.13903 -1.04989 0.03181 -3.11472 -3.08673 0.04993 0.95257 3.05320 -1.14115 -2.21190 -0.11127 1.97757 0.00051 3.12652 -3.12904 -0.00303 -3.13052 0.01273 0.01601 -3.12393 -0.00595 3.13516 -3.12797 0.01314 3.11438 -0.02887 -0.01158 3.12835 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00006 -0.00006 -0.00002 -0.00003 -0.00003 0.00001 0.00003 0.00014 0.00016 0.00011 0.00020 -0.00000 0.00008 -0.00011 -0.00010 0.00000 0.00002 -0.00003 -0.00006 0.00009 0.00009 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00004 0.00004 -0.00020 -0.00019 -0.00020 -0.00020 -0.00019 -0.00020 -0.00019 -0.00018 -0.00019 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00001 0.00001 -0.00001 0.00002 -0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00011 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00000 -0.00009 -0.00010 0.00001 0.00001 0.00000 -0.00000 3.33265 2.56871 2.55830 2.56981 2.65070 2.72050 2.67970 2.63570 2.60957 2.39392 2.63294 2.47089 2.62195 2.88772 2.06913 2.07328 2.86752 2.07615 2.06899 2.66169 2.64936 2.89033 2.06982 2.06613 2.63734 2.84109 2.61920 2.04592 2.61933 2.04292 2.57316 2.03313 2.06928 2.06929 2.06628 2.03570 2.63150 2.04628 2.03913 1.99707 2.23531 2.19199 1.85583 2.22487 1.84790 2.02983 1.98562 2.26763 1.99831 1.87758 1.93862 1.87896 1.88996 1.87583 1.89059 1.90181 1.91954 1.94001 1.92884 1.88302 2.08904 2.12259 2.06478 1.94890 1.90210 1.89535 1.92620 1.91962 1.86967 2.10791 2.09478 2.08027 2.11482 2.07481 2.09350 2.08047 2.10069 2.10202 1.84448 2.14787 2.29068 1.93884 1.94590 1.93451 1.88189 1.87993 1.88007 1.94838 2.12107 2.21362 1.85195 1.85027 1.97736 1.85402 1.96362 1.95722 2.08187 2.09806 2.10314 2.08198 2.08616 2.11504 1.92816 2.12434 2.23069 1.46551 -2.73023 -0.68179 -3.01516 1.15530 -0.90543 2.98243 -0.17364 -0.14603 2.98108 -3.12816 -0.00405 0.00231 3.12642 3.13315 -0.02355 0.00233 3.12881 -3.06622 0.09265 -2.16387 1.10466 -0.00585 -3.13136 0.00739 -3.13375 -2.97715 1.21936 -0.80382 0.14752 -1.93915 2.32085 3.08144 -1.06930 0.96184 -1.11283 1.01961 3.05075 0.97748 3.10992 -1.14212 -3.07746 0.04087 -0.05863 3.05971 3.05874 -0.09478 0.04238 -3.11114 -1.06605 1.03346 3.12772 3.09860 -1.08508 1.00918 1.03944 3.13895 -1.04998 0.03179 -3.11470 -3.08673 0.04995 0.95247 3.05311 -1.14125 -2.21201 -0.11137 1.97746 0.00050 3.12652 -3.12904 -0.00302 -3.13052 0.01273 0.01598 -3.12395 -0.00595 3.13515 -3.12807 0.01304 3.11439 -0.02887 -0.01158 3.12835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000772 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.655726e-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 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7636 1.3593 1.3538 1.3599 1.4027 1.4396 1.418 1.3948 1.3809 1.2668 1.3933 1.3075 1.3875 1.5281 1.0949 1.0971 1.5174 1.0987 1.0949 1.4085 1.402 1.5295 1.0953 1.0933 1.3956 1.5034 1.386 1.0827 1.3861 1.0811 1.3617 1.0759 1.095 1.095 1.0934 1.0772 1.3925 1.0828 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.4232 128.0739 125.5914 106.3315 127.4759 105.8771 116.3 113.7677 129.9258 114.494 107.5783 111.0746 107.657 108.2866 107.4765 108.323 108.9659 109.9821 111.1541 110.5149 107.8883 119.6926 121.6163 118.303 111.6633 108.9823 108.5963 110.3626 109.9861 107.124 120.7745 120.0217 119.1906 121.1704 118.8774 119.9487 119.2016 120.3606 120.4372 105.6808 123.0635 131.2463 111.0876 111.4917 110.8395 107.8246 107.7118 107.72 111.6339 121.5286 126.831 106.1093 106.0127 113.2928 106.2279 112.5072 112.1409 119.2824 120.2103 120.5012 119.2882 119.5283 121.1835 110.4752 121.7162 127.8086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 83.9701 -156.4275 -39.0605 -172.7549 66.1953 -51.8755 170.8804 -9.9501 -8.3752 170.7942 -179.237 -0.2431 0.1322 179.1261 179.5225 -1.344 0.1331 179.2666 -175.6793 5.3119 -123.9861 63.2871 -0.3354 -179.4127 0.4235 -179.551 -170.5782 69.8635 -46.0565 8.4508 -111.1075 132.9726 176.5651 -61.2557 55.1205 -63.7488 58.4303 174.8066 56.0165 178.1957 -65.4281 -176.3264 2.3416 -3.3598 175.3082 175.2524 -5.4304 2.4279 -178.2549 -61.0764 59.2168 179.2092 177.5409 -62.1658 57.8266 59.5598 179.853 -60.1545 1.8224 -178.4601 -176.8565 2.861 54.5781 174.9354 -65.3829 -126.7328 -6.3755 113.3062 0.0292 179.1363 -179.2807 -0.1736 -179.3657 0.7292 0.917 -178.9881 -0.3411 179.6314 -179.2197 0.7529 178.4407 -1.6543 -0.6637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0423479472 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 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.018201 0.000000 5.150704 2.146691 0.000000 6.074669 2.149219 2.146561 0.000000 5.711438 3.210756 4.783366 4.575710 0.000000 8.098764 3.927603 5.676874 4.086579 3.617219 0.000000 5.897322 2.994876 4.186263 2.847747 2.765438 2.266292 0.000000 9.903511 5.642140 7.157487 5.219056 5.819215 2.203772 4.035401 0.000000 6.780326 3.059752 4.767449 3.520462 2.354752 1.400391 1.257091 3.545081 0.000000 6.870429 3.172512 5.102820 4.418280 1.384384 2.447055 2.493115 4.622003 1.507875 0.000000 5.984221 3.643117 5.132573 5.416439 1.411651 4.778374 4.093091 6.964838 3.623042 2.359137 0.000000 4.514486 2.976937 3.644692 2.946414 2.624082 3.603673 1.385513 5.415369 2.369546 3.038605 3.795741 0.000000 4.943240 4.325325 5.248289 5.935692 2.375299 5.971448 4.803523 8.174039 4.674679 3.656797 1.513887 4.071909 0.000000 3.988797 2.356714 2.354670 2.355331 3.202399 4.486290 2.427613 6.242988 3.290142 3.752923 3.995015 1.399311 4.058297 0.000000 3.985384 4.283023 4.754780 4.247363 3.061647 4.468827 2.403218 6.226282 3.270968 3.751832 4.179181 1.393536 4.127024 2.401314 0.000000 2.695567 3.407407 2.697161 3.447834 3.972360 5.825666 3.692382 7.600487 4.567847 4.834989 4.488261 2.420267 4.059925 1.389322 2.770552 0.000000 9.273714 4.706764 6.651242 5.180988 4.249426 1.381187 3.581144 2.241794 2.498877 2.888833 5.169272 4.850907 6.540077 5.668213 5.679751 6.997854 0.000000 5.756938 5.302857 6.102615 7.100219 3.732924 7.256809 6.247381 9.449888 6.027849 4.863021 2.509406 5.534321 1.520737 5.338709 5.615879 5.183026 7.668923 0.000000 8.611935 4.662397 6.096103 4.176057 4.807232 1.367771 2.765512 1.295743 2.461696 3.759671 6.042325 4.136204 7.135563 4.997927 4.963427 6.338144 2.203134 8.477361 0.000000 5.187950 1.344119 1.336245 1.338466 3.766767 4.385468 2.865300 5.953311 3.453663 3.941419 4.396458 2.503667 4.751003 1.495615 3.774009 2.497293 5.428699 5.844604 4.841357 0.000000 2.704029 4.939325 4.936259 4.936582 3.857646 5.805846 3.671584 7.579546 4.548718 4.829946 4.652741 2.414929 4.131570 2.776314 1.380185 2.404692 7.000634 5.471866 6.304154 4.271921 0.000000 1.732240 4.575443 4.078311 4.607914 4.241422 6.371744 4.165195 8.176805 5.068448 5.279430 4.782623 2.782318 4.086234 2.395706 2.389919 1.381376 7.566108 5.242789 6.887237 3.765321 1.386251 0.000000 10.273245 5.659473 7.457153 5.745962 5.538538 2.177137 4.407676 1.373182 3.547354 4.204156 6.510858 5.769384 7.859084 6.588165 6.595250 7.953797 1.355293 9.012024 2.130820 6.257037 7.952529 8.544576 0.000000 7.640811 4.251754 6.200729 5.421581 2.061040 2.641597 3.226011 4.630298 2.135105 1.098687 2.839604 3.875287 4.160733 4.757873 4.342518 5.794862 2.703581 5.277107 3.962924 5.024843 5.453875 6.082116 4.014568 0.000000 7.417292 2.832916 4.936566 4.384724 2.073472 2.740949 3.131059 4.754962 2.123272 1.099809 2.525122 3.704223 3.953075 4.099966 4.626412 5.208571 2.878523 4.931797 4.047116 3.902594 5.628778 5.866990 4.180495 1.760891 0.000000 6.889080 4.566703 6.190110 6.353986 2.071913 5.089118 4.787013 7.212585 4.111851 2.669943 1.098824 4.663655 2.156299 5.028275 4.927543 5.548179 5.233574 2.750869 6.419391 5.414180 5.455914 5.734929 6.586857 2.724689 2.815127 0.000000 6.385165 3.115635 4.679519 5.128565 2.068084 4.873245 4.342434 6.987833 3.824525 2.614796 1.098762 4.138777 2.156412 4.058802 4.805905 4.620991 5.176341 2.753264 6.126069 4.087625 5.289362 5.194133 6.489519 3.257751 2.311272 1.765634 0.000000 4.798651 5.065174 5.948594 6.448736 2.609380 6.167031 4.931298 8.347815 4.868058 3.936728 2.140957 4.153980 1.093036 4.400902 3.850997 4.328202 6.780537 2.153162 7.289300 5.345033 3.770508 4.010389 8.078279 4.261273 4.477757 2.500047 3.056706 0.000000 4.051339 3.816923 4.367167 5.253676 2.604856 5.989587 4.503383 8.153990 4.628112 3.897707 2.138578 3.559334 1.093156 3.258887 3.696644 3.062588 6.734506 2.155738 7.032675 4.005411 3.529686 3.198795 7.997477 4.615992 4.178736 3.055017 2.496288 1.754299 0.000000 4.838060 5.017321 5.724231 4.959529 3.331578 4.325317 2.623036 5.959617 3.305353 3.830275 4.546649 2.141123 4.636361 3.381511 1.081733 3.852247 5.472453 6.135061 4.768161 4.641501 2.134098 3.370496 6.322837 4.164852 4.837887 5.100298 5.294726 4.189346 4.423685 0.000000 2.824517 3.641792 2.352118 3.708206 4.745225 6.610408 4.576197 8.338510 5.394905 5.593236 5.043071 3.404247 4.523884 2.153302 3.851402 1.080948 7.735521 5.407333 7.109588 2.712745 3.379089 2.132536 8.680295 6.603852 5.802709 6.129724 4.994227 4.942418 3.448618 4.933072 0.000000 9.414125 4.800808 6.879392 5.688599 4.001962 2.170181 4.069968 3.296247 2.844070 2.638803 4.681994 5.181773 6.136837 5.940271 5.969202 7.204533 1.076078 7.125271 3.235763 5.713273 7.222306 7.756512 2.215492 2.248150 2.455198 4.572386 4.659967 6.416835 6.476564 5.789007 7.912686 0.000000 6.165746 5.002433 5.757370 6.927173 4.072837 7.377002 6.461613 9.526437 6.204614 5.046054 2.782427 5.813802 2.174498 5.420215 6.126968 5.317057 7.733563 1.091674 8.594316 5.655676 6.039650 5.631438 9.057510 5.566334 4.883404 3.118174 2.574998 3.071863 2.521423 6.740865 5.373886 7.170300 0.000000 6.682807 6.011422 7.036647 7.873890 4.073547 7.519372 6.765498 9.690335 6.383569 5.073732 2.782756 6.195203 2.174594 6.176061 6.219812 6.136243 7.770755 1.091715 8.803336 6.674108 6.182857 6.130245 9.126029 5.271830 5.140169 2.572705 3.122197 2.519035 3.073846 6.586640 6.438949 7.113176 1.761896 0.000000 5.376079 6.002264 6.487225 7.655501 4.534380 8.115021 6.893998 10.315645 6.825188 5.767584 3.460422 6.011842 2.165493 5.729541 5.929997 5.309116 8.622321 1.090189 9.282808 6.361133 5.530285 5.195137 9.956124 6.205227 5.915588 3.753030 3.754671 2.492322 2.495801 6.493272 5.443353 8.130131 1.758123 1.758205 0.000000 8.096899 4.699966 5.793321 3.770790 5.048295 2.142200 2.551900 2.121139 2.760806 4.231915 6.358403 3.788069 7.276796 4.622932 4.559797 5.896772 3.231389 8.684764 1.077410 4.572399 5.840880 6.407062 3.182975 4.583187 4.626325 6.865894 6.484711 7.386748 7.035309 4.413506 6.671767 4.219798 8.831726 9.112338 9.399788 0.000000 2.858165 5.992969 5.990645 5.988044 4.567360 6.566805 4.536320 8.290838 5.355092 5.575919 5.297386 3.391030 4.638712 3.857980 2.135055 3.386994 7.727001 5.894023 7.042654 5.353583 1.081689 2.150025 8.664446 6.055444 6.453296 5.975981 6.054958 4.051962 4.169922 2.453533 4.273237 7.929039 6.594424 6.519126 5.827388 6.571437 0.000000 11.328068 6.558639 8.393476 6.711284 6.434011 3.231929 5.478870 2.148295 4.572333 5.068758 7.305153 6.833086 8.708912 7.629876 7.647691 8.997696 2.187019 9.784648 3.155400 7.233915 9.005496 9.602256 1.078536 4.761621 4.942809 7.274945 7.241214 8.942245 8.912651 7.343069 9.702145 2.719405 9.798700 9.822508 10.765187 4.170209 9.700882 0.000000 C15H15ClF3N3O 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 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3542661 0.1563703 0.1396766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.170528 0.000000 5.179972 2.168346 0.000000 6.022634 2.171821 2.170476 0.000000 5.910659 4.087797 5.501384 5.332976 0.000000 8.161900 4.095931 5.951534 4.520694 3.710884 0.000000 5.947265 2.863688 4.192675 2.979396 2.943148 2.281992 0.000000 9.980911 5.380115 7.123368 5.333708 5.926394 2.224398 4.067182 0.000000 6.832670 3.408647 5.126446 4.026068 2.465774 1.418036 1.266812 3.582847 0.000000 6.959112 4.138399 5.883263 5.237886 1.402692 2.468325 2.534712 4.658950 1.528115 0.000000 5.909335 3.479721 4.862987 5.168028 1.439627 4.359187 3.492110 6.449265 3.192766 2.389554 0.000000 4.556082 2.969805 3.677391 3.032508 2.845485 3.628375 1.393293 5.453184 2.386184 3.097770 3.278916 0.000000 4.945255 4.153638 4.902608 5.692143 2.397629 5.709911 4.413859 7.822734 4.417599 3.686400 1.517426 3.721692 0.000000 4.022526 2.392546 2.377251 2.377103 3.704908 4.615468 2.422676 6.244415 3.474585 4.163078 3.609385 1.408509 3.728923 0.000000 4.020748 4.315864 4.789114 4.298903 2.948002 4.400176 2.440252 6.312293 3.124307 3.437077 3.731922 1.401979 3.873132 2.412880 0.000000 2.724538 3.502856 2.706007 3.399572 4.417768 5.939055 3.702841 7.616399 4.713935 5.177056 4.241313 2.437872 3.834976 1.395616 2.788453 0.000000 9.342726 5.257066 7.233575 5.870525 4.312931 1.394750 3.608331 2.258528 2.528931 2.917514 5.012485 4.887094 6.454982 5.925477 5.497680 7.219584 0.000000 5.407582 4.280945 4.740031 6.013313 3.767075 6.681803 5.404438 8.644628 5.491291 4.899031 2.521005 4.730769 1.529496 4.323888 5.114002 4.282592 7.443378 0.000000 8.683159 4.260075 5.944658 4.174628 4.925065 1.380923 2.787933 1.307533 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1.075883 7.284558 3.252026 6.484064 6.969579 7.789444 2.223365 2.440682 2.313729 4.698164 4.815118 6.485964 6.525771 5.146325 8.389381 0.000000 5.373899 3.493374 3.790753 5.228731 4.087664 6.476143 5.112913 8.290685 5.352382 5.049921 2.794173 4.478796 2.177980 3.818608 5.113316 3.851358 7.353551 1.095015 7.190082 3.887613 5.154742 4.551226 8.380754 6.006951 5.128540 3.205384 2.565937 3.083141 2.512545 5.893284 3.829412 7.347373 0.000000 6.487845 4.776032 5.497973 6.706459 4.120315 6.947333 5.990137 8.856962 5.878750 5.129600 2.785753 5.511892 2.183032 5.209399 5.947002 5.315559 7.542685 1.095020 7.881145 5.408154 6.058415 5.735051 8.672460 5.967902 4.994516 2.634766 3.083773 2.541642 3.081852 6.505807 5.451963 7.295084 1.769803 0.000000 5.078405 5.119299 5.193477 6.668114 4.565436 7.648489 6.207946 9.640658 6.396748 5.803583 3.472572 5.356675 2.173675 4.843402 5.564237 4.484297 8.446389 1.093431 8.521401 5.311487 5.275559 4.712652 9.601813 6.577012 5.980920 3.805725 3.755881 2.503874 2.511781 6.275326 4.484193 8.272891 1.767249 1.767346 0.000000 8.170337 3.818048 5.226167 3.283555 5.178004 2.150165 2.570761 2.135139 2.779588 4.255926 5.584016 3.812795 6.728904 4.389095 4.848630 5.733767 3.248294 7.489827 1.077248 4.007758 6.081776 6.445849 3.204380 4.711634 4.524586 6.105082 4.866999 7.502067 6.511798 4.901743 6.382178 4.233377 7.001041 7.918192 8.389420 0.000000 2.874975 6.080659 6.017719 5.981054 4.367268 6.488518 4.582561 8.400495 5.206261 5.201452 5.053587 3.408315 4.579155 3.871015 2.145690 3.400569 7.486504 5.749903 7.200930 5.372759 1.082844 2.154615 8.552630 5.273537 6.228367 6.050749 5.329851 4.690335 3.619312 2.471375 4.292154 7.497776 5.954721 6.683861 5.811053 6.932924 0.000000 11.398634 6.897956 8.859610 7.276906 6.498609 3.252714 5.511273 2.159545 4.610423 5.103085 7.111486 6.872287 8.587599 7.826868 7.535667 9.175485 2.195433 9.473676 3.174981 7.624870 8.919641 9.644696 1.079060 5.009781 4.756457 7.042652 6.810951 9.008476 8.794334 7.091721 9.953359 2.732844 9.306767 9.488780 10.510656 4.191644 9.534298 0.000000 C15H15ClF3N3O 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 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3670119 0.1540012 0.1425845 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= 621 619 619 619 621 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2182.3443959564 38 38 38 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 -0.0422745436 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 627 A 604 A 604 965 627 89 89 2170.9133934316 38 38 38 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 -0.0416358656 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 627 A 604 A 604 965 627 89 89 2184.2123135585 38 38 38 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 -0.0424459463 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 627 A 604 A 604 965 627 89 89 2180.2765609063 38 38 38 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 -0.0420696192 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 627 A 604 A 604 965 627 89 89 2182.8145977070 38 38 38 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 -0.0423413815 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 627 A 604 A 604 965 627 89 89 2182.4031800813 38 38 38 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 -0.0423024176 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 627 A 604 A 604 965 627 89 89 2183.0636137190 38 38 38 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 -0.0423720736 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 627 A 604 A 604 965 627 89 89 2182.9375015480 38 38 38 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 -0.0423570976 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 627 A 604 A 604 965 627 89 89 2183.0451020241 38 38 38 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 -0.0423671850 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 627 A 604 A 604 965 627 89 89 2183.3675545754 38 38 38 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 -0.0423990683 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 627 A 604 A 604 965 627 89 89 2183.9701022086 38 38 38 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 -0.0424589962 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 627 A 604 A 604 965 627 89 89 2184.6709254778 38 38 38 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 -0.0425319807 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 627 A 604 A 604 965 627 89 89 2189.4079114030 38 38 38 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 -0.0430587986 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 627 A 604 A 604 965 627 89 89 2185.7883389415 38 38 38 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 -0.0426639757 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 627 A 604 A 604 965 627 89 89 2184.5942281017 38 38 38 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 -0.0425445196 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 627 A 604 A 604 965 627 89 89 2190.1448838119 38 38 38 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 -0.0432620542 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 627 A 604 A 604 965 627 89 89 2187.0397927138 38 38 38 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 -0.0428469303 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 627 A 604 A 604 965 627 89 89 2185.3374489552 38 38 38 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 -0.0426513143 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 627 A 604 A 604 965 627 89 89 2192.8812532173 38 38 38 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 -0.0435713792 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 627 A 604 A 604 965 627 89 89 2187.8696446655 38 38 38 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 -0.0429383980 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 627 A 604 A 604 965 627 89 89 2185.3600578663 38 38 38 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 -0.0426543364 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 627 A 604 A 604 965 627 89 89 2193.1225687848 38 38 38 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 -0.0436539253 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 627 A 604 A 604 965 627 89 89 2188.0860518299 38 38 38 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 -0.0429793410 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 627 A 604 A 604 965 627 89 89 2187.2619760980 38 38 38 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 -0.0428949714 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 627 A 604 A 604 965 627 89 89 2210.2496082582 38 38 38 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 -0.0458687023 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 627 A 604 A 604 965 627 89 89 2191.9775619454 38 38 38 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 -0.0438398405 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 627 A 604 A 604 965 627 89 89 2188.1669528485 38 38 38 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 -0.0429974339 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 627 A 604 A 604 965 627 89 89 2190.3742399921 38 38 38 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 -0.0433839738 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 627 A 604 A 604 965 627 89 89 2195.9678316328 38 38 38 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 -0.0442058274 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 627 A 604 A 604 965 627 89 89 2192.1252000088 38 38 38 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 -0.0436824829 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 627 A 604 A 604 965 627 89 89 2189.3041979220 38 38 38 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 -0.0431930607 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 627 A 604 A 604 965 627 89 89 2188.4995603147 38 38 38 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 -0.0430544607 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 627 A 604 A 604 965 627 89 89 2189.6395125615 38 38 38 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 -0.0432900718 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 627 A 604 A 604 965 627 89 89 2194.6351861490 38 38 38 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 -0.0441262294 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 627 A 604 A 604 965 627 89 89 2190.9256870562 38 38 38 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 -0.0434728074 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 627 A 604 A 604 965 627 89 89 2196.4465403082 38 38 38 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 -0.0438898422 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 627 A 604 A 604 965 627 89 89 2187.0334565367 38 38 38 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 -0.0433297358 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 627 A 604 A 604 965 627 89 89 2188.0166618314 38 38 38 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 -0.0429878648 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 627 A 604 A 604 965 627 89 89 2194.2142538212 38 38 38 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 -0.0442545700 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 627 A 604 A 604 965 627 89 89 2192.6145064468 38 38 38 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 -0.0439399123 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 627 A 604 A 604 965 627 89 89 2189.5049619676 38 38 38 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 -0.0436928811 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 627 A 604 A 604 965 627 89 89 2209.0893801528 38 38 38 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 -0.0452596961 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 627 A 604 A 604 965 627 89 89 2193.7638613566 38 38 38 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 -0.0440319974 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 627 A 604 A 604 965 627 89 89 2205.9788703138 38 38 38 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 -0.0464039334 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 627 A 604 A 604 965 627 89 89 2195.6468609695 38 38 38 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 -0.0443872949 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 627 A 604 A 604 965 627 89 89 2194.3153784937 38 38 38 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 -0.0441402892 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 627 A 604 A 604 965 627 89 89 2196.7659150135 38 38 38 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 -0.0443898401 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 627 A 604 A 604 965 627 89 89 2189.3635530891 38 38 38 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 -0.0433972470 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 627 A 604 A 604 965 627 89 89 2187.5676545452 38 38 38 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 -0.0432155624 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 627 A 604 A 604 965 627 89 89 2202.2428513709 38 38 38 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 -0.0451563364 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 627 A 604 A 604 965 627 89 89 2171.9852799732 38 38 38 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 -0.0416561915 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 627 A 604 A 604 965 627 89 89 2194.2612324071 38 38 38 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 -0.0441339649 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 627 A 604 A 604 965 627 89 89 2199.8415982457 38 38 38 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 -0.0447373889 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 627 A 604 A 604 965 627 89 89 2194.2553668623 38 38 38 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 -0.0443198599 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 627 A 604 A 604 965 627 89 89 2194.3077206956 38 38 38 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 -0.0441518793 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 627 A 604 A 604 965 627 89 89 2195.4895958798 38 38 38 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 -0.0438548790 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 627 A 604 A 604 965 627 89 89 2199.4882244319 38 38 38 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 -0.0448891308 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 627 A 604 A 604 965 627 89 89 2200.0635719386 38 38 38 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 -0.0447386960 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 627 A 604 A 604 965 627 89 89 2199.8092966915 38 38 38 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 -0.0448206890 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 627 A 604 A 604 965 627 89 89 2197.1307446691 38 38 38 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 -0.0446717478 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 627 A 604 A 604 965 627 89 89 2200.7864535716 38 38 38 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 -0.0454901155 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 627 A 604 A 604 965 627 89 89 2202.3850375175 38 38 38 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 -0.0456027692 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 627 A 604 A 604 965 627 89 89 2194.7473566923 38 38 38 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 -0.0455376462 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 627 A 604 A 604 965 627 89 89 2187.0393455811 38 38 38 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 -0.0441323519 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 627 A 604 A 604 965 627 89 89 2195.2328420449 38 38 38 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 -0.0449290280 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 627 A 604 A 604 965 627 89 89 2192.0006710176 38 38 38 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 -0.0448246603 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 627 A 604 A 604 965 627 89 89 2187.2604009697 38 38 38 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 -0.0447540579 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 627 A 604 A 604 965 627 89 89 2191.5092704692 38 38 38 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 -0.0450113525 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 627 A 604 A 604 965 627 89 89 2191.9977293576 38 38 38 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 -0.0450327196 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 627 A 604 A 604 965 627 89 89 2197.4568137899 38 38 38 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 -0.0456061573 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 627 A 604 A 604 965 627 89 89 2194.0077176563 38 38 38 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 -0.0452711062 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 627 A 604 A 604 965 627 89 89 2193.8974164577 38 38 38 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 -0.0453500668 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 627 A 604 A 604 965 627 89 89 2193.8255136039 38 38 38 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 -0.0453262919 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 627 A 604 A 604 965 627 89 89 2193.6974168230 38 38 38 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 -0.0453131342 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 627 A 604 A 604 965 627 89 89 2193.6232480063 38 38 38 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 -0.0453076566 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 627 A 604 A 604 965 627 89 89 2193.4825960195 38 38 38 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 -0.0452876992 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 627 A 604 A 604 965 627 89 89 2193.4363255993 38 38 38 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 -0.0452818423 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 627 A 604 A 604 965 627 89 89 2193.4531392224 38 38 38 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 -0.0452827371 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 627 A 604 A 604 965 627 89 89 2193.4714570699 38 38 38 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 -0.0452839218 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= 604 RedAO= T EigKep= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.96D-07 NBFU= 602 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= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69408275047 -1579.88962100756 -0.195538257088 -1580.17125780879 -0.281636801225 -1580.19712136491 -0.025863556122 -1580.20962466978 -0.012503304873 -1580.21013576898 -0.000511099199 -1580.21020094925 -0.000065180268 -1580.21020881445 -0.000007865204 -1580.21020910561 -0.000000291157 -1580.21020917887 -0.000000073257 -1580.21020918364 -0.000000004774 -1580.21020918440 -0.000000000764 -1580.21020918439 0.000000000011 -1580.21020918427 0.000000000126 -1580.21020918437 -0.000000000103 -1580.21020918 15 1.575519298144e+03 -8.109814736616e+03 2.757581311223e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. -4.93273144e-01 2.83659074e+00 -2.66858726e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012835010 0.007169050 0.001833880 0.014129077 0.003239952 0.008567700 -0.010863265 -0.003571222 0.010704648 0.003553119 -0.014906280 -0.007075152 -0.007006334 0.002920216 -0.004014770 -0.001268605 0.002939600 0.001634627 -0.004091613 -0.005018950 -0.004786471 0.005957657 -0.012049734 -0.007808765 0.002886180 0.003765413 0.002807614 0.008910150 -0.004818281 -0.000476059 0.001118280 0.006138626 0.009222580 -0.000504442 0.000461434 -0.000852366 -0.002264398 0.000404699 -0.000982120 -0.002058500 0.000094578 -0.000232434 0.001184384 0.001806723 -0.004897958 -0.003660446 -0.001095872 0.004326333 0.007482202 0.005199612 0.006180514 -0.000850239 0.002244252 0.002722718 -0.014058368 -0.003257351 -0.006583185 -0.005706778 0.010798943 -0.007303848 -0.000079152 0.003709320 -0.003921078 0.006545415 -0.003523791 -0.000729895 0.012595824 -0.001161155 0.003251082 -0.000253482 0.001465851 -0.000597003 -0.001595314 -0.000368325 0.000902872 0.001355027 0.000355862 -0.001473852 -0.000422317 -0.002002899 -0.000174007 0.000707956 0.000181291 -0.001740737 -0.000461408 -0.001527268 -0.000409342 0.001354166 -0.000030771 -0.000306277 0.000651534 -0.001258296 0.000823335 -0.000174199 -0.000262872 -0.000098557 0.000152806 -0.001690197 0.001703295 0.002015435 0.001248882 -0.000175748 -0.002022312 0.001203718 -0.000132942 -0.000195086 0.000490355 0.000456253 -0.000809649 0.000921611 -0.000332751 0.000581707 -0.000216726 -0.000032134 0.014906280 0.004817984 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21586174182 -1580.21586253811 -0.000000796295 -1580.21586253710 0.000000001015 -1580.21586254684 -0.000000009748 -1580.21586254740 -0.000000000559 -1580.21586254750 -0.000000000096 -1580.21586254749 0.000000000013 -1580.21586254765 -0.000000000160 -1580.21586255 8 1.574851483004e+03 -8.102741764676e+03 2.754250337045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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) PT682602.400S Fri Dec 17 19:21:03 2021 -1.68866276e-01 2.77685577e+00 -2.45011646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2158625 2.659E-9 4.773E-6 6.7542883,-13.4284584,6.6741701,13.636143,0.0498053,-2.4411993 C01 [X(C15H15Cl1F3N3O1)] 1.1841749 2.5200447 -0.2158219 -0.000000570 -0.000001968 0.000003842 -0.000005826 -0.000005860 -0.000005768 0.000004867 -0.000006427 -0.000003848 0.000002143 -0.000004791 -0.000005075 -0.000000684 -0.000000556 0.000006873 -0.000001020 -0.000000045 0.000005440 0.000001179 0.000005721 -0.000006799 0.000016737 0.000004201 -0.000009742 0.000000292 -0.000004537 -0.000008854 0.000005360 0.000007140 -0.000000473 0.000000068 0.000006268 0.000003027 0.000000657 0.000004313 0.000006282 -0.000003213 -0.000002852 0.000010024 -0.000001018 -0.000003059 -0.000000548 0.000001846 -0.000000272 -0.000000687 -0.000000838 -0.000001069 -0.000004415 0.000001592 0.000011106 -0.000009330 -0.000002906 -0.000005465 0.000003811 -0.000006365 0.000011382 -0.000005770 0.000008437 -0.000001284 0.000001519 -0.000000141 0.000002741 0.000001891 -0.000004233 -0.000000376 0.000006489 -0.000002900 0.000000233 -0.000004633 -0.000004879 0.000003582 0.000000528 -0.000002225 0.000000111 0.000000305 -0.000000009 -0.000001306 0.000002252 -0.000003664 -0.000006995 -0.000000554 -0.000001497 -0.000003344 0.000006039 -0.000001422 -0.000003282 0.000002679 -0.000001729 0.000005701 0.000000888 0.000000470 -0.000003410 0.000000252 0.000001267 0.000006454 0.000002075 -0.000000411 -0.000006891 0.000002937 -0.000001767 -0.000007610 0.000006221 -0.000000890 -0.000007463 0.000005464 0.000003069 0.000001846 -0.000007062 -0.000001509 0.000002973 0.000003250 0.000001733 0.000005089 -0.000008531 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triflumizole_E CONF71 octanol EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF71 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 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/triflumizole_E/octanol/CONF71/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 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7636 1.3593 1.3538 1.3599 1.4027 1.4396 1.418 1.3948 1.3809 1.2668 1.3933 1.3075 1.3875 1.5281 1.0949 1.0971 1.5174 1.0987 1.0949 1.4085 1.402 1.5295 1.0953 1.0933 1.3956 1.5034 1.386 1.0827 1.3861 1.0811 1.3617 1.0759 1.095 1.095 1.0934 1.0772 1.3925 1.0828 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.4232 128.0739 125.5914 106.3315 127.4759 105.8771 116.3 113.7677 129.9258 114.494 107.5783 111.0746 107.657 108.2866 107.4765 108.323 108.9659 109.9821 111.1541 110.5149 107.8883 119.6926 121.6163 118.303 111.6633 108.9823 108.5963 110.3626 109.9861 107.124 120.7745 120.0217 119.1906 121.1704 118.8774 119.9487 119.2016 120.3606 120.4372 105.6808 123.0635 131.2463 111.0876 111.4917 110.8395 107.8246 107.7118 107.72 111.6339 121.5286 126.831 106.1093 106.0127 113.2928 106.2279 112.5072 112.1409 119.2824 120.2103 120.5012 119.2882 119.5283 121.1835 110.4752 121.7162 127.8086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 83.9701 -156.4275 -39.0605 -172.7549 66.1953 -51.8755 170.8804 -9.9501 -8.3752 170.7942 -179.237 -0.2431 0.1322 179.1261 179.5225 -1.344 0.1331 179.2666 -175.6793 5.3119 -123.9861 63.2871 -0.3354 -179.4127 0.4235 -179.551 -170.5782 69.8635 -46.0565 8.4508 -111.1075 132.9726 176.5651 -61.2557 55.1205 -63.7488 58.4303 174.8066 56.0165 178.1957 -65.4281 -176.3264 2.3416 -3.3598 175.3082 175.2524 -5.4304 2.4279 -178.2549 -61.0764 59.2168 179.2092 177.5409 -62.1658 57.8266 59.5598 179.853 -60.1545 1.8224 -178.4601 -176.8565 2.861 54.5781 174.9354 -65.3829 -126.7328 -6.3755 113.3062 0.0292 179.1363 -179.2807 -0.1736 -179.3657 0.7292 0.917 -178.9881 -0.3411 179.6314 -179.2197 0.7529 178.4407 -1.6543 -0.6637 179.2412 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00201 0.00290 0.00335 0.00424 0.00679 0.00732 0.01223 0.01272 0.01511 0.01747 0.01771 0.01962 0.02051 0.02069 0.02431 0.02589 0.02625 0.02792 0.02826 0.03345 0.03622 0.03858 0.04056 0.04510 0.04553 0.04888 0.05177 0.05861 0.05903 0.06279 0.06456 0.06886 0.10048 0.10295 0.10418 0.10604 0.10859 0.11175 0.11360 0.11509 0.11999 0.12068 0.12099 0.12244 0.12598 0.13790 0.14242 0.14808 0.15495 0.15855 0.15965 0.18181 0.18345 0.18989 0.19525 0.19555 0.20586 0.22068 0.22669 0.23083 0.23350 0.23643 0.23855 0.23967 0.24340 0.25016 0.26041 0.27928 0.28965 0.30154 0.30792 0.31211 0.31705 0.31930 0.32107 0.32660 0.32670 0.32885 0.33075 0.33409 0.33771 0.34059 0.34691 0.35078 0.35527 0.35966 0.36121 0.36396 0.36962 0.37477 0.37997 0.38926 0.39289 0.39623 0.40006 0.42215 0.43321 0.44849 0.45439 0.46612 0.46738 0.48280 0.50547 0.51172 0.57837 0.71423 1.14136 Angle between quadratic step and forces= 74.00 degrees. 1 2 0.00021093 0.00000003 0.00000002 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 R36 R37 R38 R39 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 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33266 2.56874 2.55830 2.56978 2.65070 2.72050 2.67970 2.63570 2.60957 2.39393 2.63294 2.47088 2.62196 2.88772 2.06914 2.07328 2.86752 2.07615 2.06899 2.66170 2.64936 2.89033 2.06982 2.06613 2.63733 2.84107 2.61920 2.04592 2.61934 2.04292 2.57316 2.03312 2.06928 2.06929 2.06628 2.03570 2.63150 2.04628 2.03913 1.99706 2.23531 2.19198 1.85583 2.22487 1.84790 2.02982 1.98562 2.26763 1.99830 1.87760 1.93862 1.87897 1.88996 1.87582 1.89059 1.90181 1.91955 1.94001 1.92885 1.88301 2.08903 2.12261 2.06478 1.94889 1.90210 1.89536 1.92619 1.91962 1.86967 2.10791 2.09477 2.08027 2.11482 2.07480 2.09350 2.08046 2.10069 2.10203 1.84448 2.14786 2.29068 1.93884 1.94590 1.93451 1.88189 1.87992 1.88007 1.94838 2.12107 2.21362 1.85196 1.85027 1.97733 1.85403 1.96362 1.95723 2.08187 2.09807 2.10314 2.08197 2.08616 2.11505 1.92816 2.12435 2.23068 1.46556 -2.73018 -0.68173 -3.01514 1.15533 -0.90540 2.98243 -0.17366 -0.14617 2.98092 -3.12828 -0.00424 0.00231 3.12634 3.13326 -0.02346 0.00232 3.12879 -3.06618 0.09271 -2.16397 1.10457 -0.00585 -3.13134 0.00739 -3.13376 -2.97715 1.21935 -0.80384 0.14749 -1.93919 2.32081 3.08164 -1.06911 0.96203 -1.11263 1.01980 3.05095 0.97767 3.11010 -1.14194 -3.07748 0.04087 -0.05864 3.05971 3.05873 -0.09478 0.04238 -3.11114 -1.06598 1.03353 3.12779 3.09867 -1.08500 1.00926 1.03951 3.13903 -1.04989 0.03181 -3.11472 -3.08673 0.04993 0.95257 3.05320 -1.14115 -2.21190 -0.11127 1.97757 0.00051 3.12652 -3.12904 -0.00303 -3.13052 0.01273 0.01601 -3.12393 -0.00595 3.13516 -3.12797 0.01314 3.11438 -0.02887 -0.01158 3.12835 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00011 -0.00015 -0.00011 -0.00004 -0.00006 -0.00008 -0.00002 -0.00001 0.00029 0.00030 0.00023 0.00038 -0.00003 0.00011 -0.00023 -0.00022 0.00003 0.00004 -0.00004 -0.00005 0.00006 0.00009 -0.00001 -0.00003 -0.00001 0.00001 0.00008 0.00012 0.00008 0.00009 0.00013 0.00010 -0.00023 -0.00020 -0.00023 -0.00022 -0.00019 -0.00022 -0.00019 -0.00016 -0.00019 -0.00001 -0.00002 -0.00005 -0.00006 0.00001 -0.00000 0.00005 0.00003 -0.00009 -0.00010 -0.00009 -0.00011 -0.00011 -0.00011 -0.00011 -0.00012 -0.00011 0.00001 0.00004 0.00002 0.00005 -0.00012 -0.00011 -0.00013 -0.00013 -0.00013 -0.00014 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00013 -0.00016 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00011 -0.00015 -0.00011 -0.00004 -0.00006 -0.00008 -0.00002 -0.00001 0.00029 0.00030 0.00023 0.00038 -0.00003 0.00011 -0.00023 -0.00022 0.00003 0.00004 -0.00004 -0.00005 0.00006 0.00009 -0.00001 -0.00003 -0.00001 0.00001 0.00008 0.00012 0.00008 0.00009 0.00013 0.00010 -0.00023 -0.00020 -0.00023 -0.00022 -0.00019 -0.00022 -0.00019 -0.00016 -0.00019 -0.00001 -0.00002 -0.00005 -0.00006 0.00001 -0.00000 0.00005 0.00003 -0.00009 -0.00010 -0.00009 -0.00011 -0.00011 -0.00011 -0.00011 -0.00012 -0.00011 0.00001 0.00004 0.00002 0.00005 -0.00012 -0.00011 -0.00013 -0.00013 -0.00013 -0.00014 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00013 -0.00016 -0.00002 -0.00002 -0.00002 -0.00003 3.33265 2.56870 2.55830 2.56980 2.65070 2.72050 2.67969 2.63571 2.60955 2.39393 2.63295 2.47090 2.62193 2.88774 2.06913 2.07327 2.86752 2.07615 2.06900 2.66169 2.64936 2.89032 2.06982 2.06613 2.63734 2.84109 2.61920 2.04592 2.61933 2.04292 2.57317 2.03313 2.06928 2.06929 2.06628 2.03570 2.63151 2.04628 2.03913 1.99710 2.23529 2.19200 1.85584 2.22485 1.84790 2.02984 1.98562 2.26761 1.99831 1.87758 1.93861 1.87894 1.88995 1.87586 1.89058 1.90182 1.91953 1.94003 1.92884 1.88303 2.08905 2.12258 2.06478 1.94892 1.90209 1.89534 1.92621 1.91962 1.86966 2.10790 2.09478 2.08028 2.11482 2.07481 2.09349 2.08047 2.10069 2.10202 1.84447 2.14787 2.29068 1.93884 1.94591 1.93450 1.88189 1.87993 1.88007 1.94837 2.12109 2.21361 1.85195 1.85027 1.97736 1.85402 1.96362 1.95722 2.08187 2.09806 2.10315 2.08198 2.08616 2.11505 1.92816 2.12433 2.23069 1.46545 -2.73033 -0.68184 -3.01518 1.15526 -0.90548 2.98241 -0.17367 -0.14588 2.98122 -3.12804 -0.00387 0.00228 3.12645 3.13303 -0.02367 0.00235 3.12883 -3.06622 0.09266 -2.16391 1.10466 -0.00587 -3.13137 0.00738 -3.13374 -2.97707 1.21946 -0.80375 0.14759 -1.93906 2.32090 3.08141 -1.06932 0.96181 -1.11285 1.01961 3.05073 0.97748 3.10994 -1.14212 -3.07749 0.04085 -0.05869 3.05965 3.05875 -0.09478 0.04242 -3.11110 -1.06608 1.03343 3.12770 3.09856 -1.08511 1.00916 1.03940 3.13891 -1.05001 0.03182 -3.11467 -3.08671 0.04999 0.95245 3.05308 -1.14128 -2.21204 -0.11140 1.97743 0.00050 3.12651 -3.12904 -0.00302 -3.13050 0.01275 0.01599 -3.12394 -0.00593 3.13516 -3.12811 0.01298 3.11436 -0.02890 -0.01161 3.12832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000925 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.720315e-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 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7636 1.3593 1.3538 1.3599 1.4027 1.4396 1.418 1.3948 1.3809 1.2668 1.3933 1.3075 1.3875 1.5281 1.0949 1.0971 1.5174 1.0987 1.0949 1.4085 1.402 1.5295 1.0953 1.0933 1.3956 1.5034 1.386 1.0827 1.3861 1.0811 1.3617 1.0759 1.095 1.095 1.0934 1.0772 1.3925 1.0828 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.4232 128.0739 125.5914 106.3315 127.4759 105.8771 116.3 113.7677 129.9258 114.494 107.5783 111.0746 107.657 108.2866 107.4765 108.323 108.9659 109.9821 111.1541 110.5149 107.8883 119.6926 121.6163 118.303 111.6633 108.9823 108.5963 110.3626 109.9861 107.124 120.7745 120.0217 119.1906 121.1704 118.8774 119.9487 119.2016 120.3606 120.4372 105.6808 123.0635 131.2463 111.0876 111.4917 110.8395 107.8246 107.7118 107.72 111.6339 121.5286 126.831 106.1093 106.0127 113.2928 106.2279 112.5072 112.1409 119.2824 120.2103 120.5012 119.2882 119.5283 121.1835 110.4752 121.7162 127.8086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 83.9701 -156.4275 -39.0605 -172.7549 66.1953 -51.8755 170.8804 -9.9501 -8.3752 170.7942 -179.237 -0.2431 0.1322 179.1261 179.5225 -1.344 0.1331 179.2666 -175.6793 5.3119 -123.9861 63.2871 -0.3354 -179.4127 0.4235 -179.551 -170.5782 69.8635 -46.0565 8.4508 -111.1075 132.9726 176.5651 -61.2557 55.1205 -63.7488 58.4303 174.8066 56.0165 178.1957 -65.4281 -176.3264 2.3416 -3.3598 175.3082 175.2524 -5.4304 2.4279 -178.2549 -61.0764 59.2168 179.2092 177.5409 -62.1658 57.8266 59.5598 179.853 -60.1545 1.8224 -178.4601 -176.8565 2.861 54.5781 174.9354 -65.3829 -126.7328 -6.3755 113.3062 0.0292 179.1363 -179.2807 -0.1736 -179.3657 0.7292 0.917 -178.9881 -0.3411 179.6314 -179.2197 0.7529 178.4407 -1.6543 -0.6637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2193.4714570699 38 38 38 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 -0.0452839218 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.170528 0.000000 5.179972 2.168346 0.000000 6.022634 2.171821 2.170476 0.000000 5.910659 4.087797 5.501384 5.332976 0.000000 8.161900 4.095931 5.951534 4.520694 3.710884 0.000000 5.947265 2.863688 4.192675 2.979396 2.943148 2.281992 0.000000 9.980911 5.380115 7.123368 5.333708 5.926394 2.224398 4.067182 0.000000 6.832670 3.408647 5.126446 4.026068 2.465774 1.418036 1.266812 3.582847 0.000000 6.959112 4.138399 5.883263 5.237886 1.402692 2.468325 2.534712 4.658950 1.528115 0.000000 5.909335 3.479721 4.862987 5.168028 1.439627 4.359187 3.492110 6.449265 3.192766 2.389554 0.000000 4.556082 2.969805 3.677391 3.032508 2.845485 3.628375 1.393293 5.453184 2.386184 3.097770 3.278916 0.000000 4.945255 4.153638 4.902608 5.692143 2.397629 5.709911 4.413859 7.822734 4.417599 3.686400 1.517426 3.721692 0.000000 4.022526 2.392546 2.377251 2.377103 3.704908 4.615468 2.422676 6.244415 3.474585 4.163078 3.609385 1.408509 3.728923 0.000000 4.020748 4.315864 4.789114 4.298903 2.948002 4.400176 2.440252 6.312293 3.124307 3.437077 3.731922 1.401979 3.873132 2.412880 0.000000 2.724538 3.502856 2.706007 3.399572 4.417768 5.939055 3.702841 7.616399 4.713935 5.177056 4.241313 2.437872 3.834976 1.395616 2.788453 0.000000 9.342726 5.257066 7.233575 5.870525 4.312931 1.394750 3.608331 2.258528 2.528931 2.917514 5.012485 4.887094 6.454982 5.925477 5.497680 7.219584 0.000000 5.407582 4.280945 4.740031 6.013313 3.767075 6.681803 5.404438 8.644628 5.491291 4.899031 2.521005 4.730769 1.529496 4.323888 5.114002 4.282592 7.443378 0.000000 8.683159 4.260075 5.944658 4.174628 4.925065 1.380923 2.787933 1.307533 2.489401 3.790691 5.434515 4.164959 6.723636 4.943375 5.088417 6.310968 2.221589 7.564811 0.000000 5.219809 1.359316 1.353794 1.359871 4.497186 4.638102 2.852805 5.904909 3.813719 4.699965 4.102931 2.522536 4.453357 1.503432 3.795283 2.500943 5.950384 4.676422 4.680208 0.000000 2.733135 5.020258 4.964828 4.933288 3.811322 5.765731 3.706737 7.661746 4.456643 4.613434 4.357154 2.428604 3.992568 2.788186 1.386022 2.420579 6.865981 5.097909 6.415168 4.290188 0.000000 1.763568 4.675972 4.092049 4.560234 4.444912 6.405042 4.183706 8.222323 5.092613 5.346468 4.561369 2.792811 3.950442 2.399286 2.397551 1.386093 7.607632 4.676562 6.925934 3.771811 1.392528 0.000000 10.346965 5.900023 7.830683 6.245203 5.614907 2.196826 4.440133 1.387480 3.584201 4.236846 6.229043 5.808967 7.679815 6.753315 6.517645 8.103319 1.361657 8.579882 2.151131 6.575992 7.899245 8.589197 0.000000 7.393286 5.165713 6.835776 6.050879 2.023395 2.784581 3.147819 4.848682 2.132851 1.094941 3.276942 3.701482 4.411475 4.933691 3.699538 5.870845 2.914742 5.745439 4.130873 5.615239 4.877172 5.830180 4.248190 0.000000 7.809432 4.281751 6.232442 5.665961 2.068331 2.620227 3.258836 4.593632 2.142646 1.097130 2.531029 3.958220 3.993885 4.842670 4.469234 5.907526 2.712645 4.988408 3.921320 5.114893 5.607313 6.218300 3.999448 1.767518 0.000000 6.925657 4.106759 5.662691 5.979422 2.075488 4.673171 4.291206 6.665850 3.736130 2.699643 1.098652 4.295054 2.170916 4.640850 4.756183 5.303259 5.057795 2.815150 5.806872 4.951539 5.415762 5.641583 6.270017 3.510241 2.404241 0.000000 5.942223 2.408017 3.961880 4.230009 2.085307 3.968589 2.992635 5.903333 2.886032 2.607163 1.094862 2.910289 2.160038 3.009988 3.752594 3.853038 4.799765 2.742710 4.842671 3.179189 4.466247 4.486418 5.877514 3.657272 2.691523 1.773334 0.000000 5.296507 5.204777 5.972004 6.698899 2.643982 6.267823 5.129798 8.443977 4.988236 3.994915 2.140915 4.451406 1.095303 4.645892 4.312694 4.653456 6.862071 2.169077 7.398072 5.495773 4.338714 4.489405 8.156575 4.504355 4.298442 2.482969 3.056665 0.000000 3.897812 4.040616 4.444629 5.211009 2.588064 5.724232 4.065057 7.828125 4.343255 3.879502 2.134512 3.088172 1.093347 3.011662 3.085822 2.892941 6.634183 2.162846 6.639744 4.000919 2.988339 2.865562 7.824728 4.548730 4.432912 3.059042 2.510606 1.760770 0.000000 4.875578 5.026415 5.759557 5.033293 2.945681 4.165010 2.667817 6.077786 3.016046 3.189781 4.066865 2.145636 4.394784 3.392465 1.082657 3.871105 5.087535 5.777962 4.963439 4.662795 2.142770 3.381351 6.134238 3.130663 4.284419 4.967157 4.238853 4.649545 3.764287 0.000000 2.861479 3.745609 2.340305 3.616938 5.284453 6.757951 4.574564 8.324278 5.591962 6.069035 4.876757 3.417836 4.335981 2.154444 3.869510 1.081069 8.053034 4.418880 7.032957 2.702654 3.399466 2.146669 8.882512 6.836624 6.702116 5.872687 4.400581 5.200362 3.481187 4.952164 0.000000 9.471783 5.738165 7.746078 6.590162 4.029788 2.177200 4.088993 3.313832 2.864245 2.662499 4.802900 5.210804 6.235452 6.311230 5.647951 7.521636 1.075883 7.284558 3.252026 6.484064 6.969579 7.789444 2.223365 2.440682 2.313729 4.698164 4.815118 6.485964 6.525771 5.146325 8.389381 0.000000 5.373899 3.493374 3.790753 5.228731 4.087664 6.476143 5.112913 8.290685 5.352382 5.049921 2.794173 4.478796 2.177980 3.818608 5.113316 3.851358 7.353551 1.095015 7.190082 3.887613 5.154742 4.551226 8.380754 6.006951 5.128540 3.205384 2.565937 3.083141 2.512545 5.893284 3.829412 7.347373 0.000000 6.487845 4.776032 5.497973 6.706459 4.120315 6.947333 5.990137 8.856962 5.878750 5.129600 2.785753 5.511892 2.183032 5.209399 5.947002 5.315559 7.542685 1.095020 7.881145 5.408154 6.058415 5.735051 8.672460 5.967902 4.994516 2.634766 3.083773 2.541642 3.081852 6.505807 5.451963 7.295084 1.769803 0.000000 5.078405 5.119299 5.193477 6.668114 4.565436 7.648489 6.207946 9.640658 6.396748 5.803583 3.472572 5.356675 2.173675 4.843402 5.564237 4.484297 8.446389 1.093431 8.521401 5.311487 5.275559 4.712652 9.601813 6.577012 5.980920 3.805725 3.755881 2.503874 2.511781 6.275326 4.484193 8.272891 1.767249 1.767346 0.000000 8.170337 3.818048 5.226167 3.283555 5.178004 2.150165 2.570761 2.135139 2.779588 4.255926 5.584016 3.812795 6.728904 4.389095 4.848630 5.733767 3.248294 7.489827 1.077248 4.007758 6.081776 6.445849 3.204380 4.711634 4.524586 6.105082 4.866999 7.502067 6.511798 4.901743 6.382178 4.233377 7.001041 7.918192 8.389420 0.000000 2.874975 6.080659 6.017719 5.981054 4.367268 6.488518 4.582561 8.400495 5.206261 5.201452 5.053587 3.408315 4.579155 3.871015 2.145690 3.400569 7.486504 5.749903 7.200930 5.372759 1.082844 2.154615 8.552630 5.273537 6.228367 6.050749 5.329851 4.690335 3.619312 2.471375 4.292154 7.497776 5.954721 6.683861 5.811053 6.932924 0.000000 11.398634 6.897956 8.859610 7.276906 6.498609 3.252714 5.511273 2.159545 4.610423 5.103085 7.111486 6.872287 8.587599 7.826868 7.535667 9.175485 2.195433 9.473676 3.174981 7.624870 8.919641 9.644696 1.079060 5.009781 4.756457 7.042652 6.810951 9.008476 8.794334 7.091721 9.953359 2.732844 9.306767 9.488780 10.510656 4.191644 9.534298 0.000000 C15H15ClF3N3O 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 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3670119 0.1540012 0.1425845 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= 604 RedAO= T EigKep= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.96D-07 NBFU= 602 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= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21586254741 -1580.21586254755 -0.000000000146 -1580.21586255 2 1.574851483083e+03 -8.102741762109e+03 2.754250334398e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.32D+02 9.08D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.51D+01 1.02D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.90D-01 6.98D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.92D-03 4.27D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 5.77D-06 1.87D-04. 105 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.22D-08 1.14D-05. 47 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 1.87D-11 3.96D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 2.64D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.031 8.772 250.485 11.670 -19.020 229.119 427.097 9.784 288.035 12.379 -29.895 262.213 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT94080.700S Fri Dec 17 20:59:10 2021 -1.68866143e-01 2.77685574e+00 -2.45011605e-01 4.12031424e+02 8.77192097e+00 2.50485436e+02 1.16695253e+01 -1.90201356e+01 2.29118930e+02 -15.5714 -0.0018 -0.0008 0.0010 2.7485 6.3165 23.5624 33.8787 38.5873 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 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5041 33.7665 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-0.000001768 -0.000007611 0.000006220 -0.000000890 -0.000007464 0.000005464 0.000003067 0.000001847 -0.000007062 -0.000001509 0.000002972 0.000003252 0.000001732 0.000005090 -0.000008531 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF71 #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 triflumizole_E CONF71 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 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 627 A 604 A 604 965 627 89 89 2193.4714570699 38 38 38 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 -0.0452839218 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.170528 0.000000 5.179972 2.168346 0.000000 6.022634 2.171821 2.170476 0.000000 5.910659 4.087797 5.501384 5.332976 0.000000 8.161900 4.095931 5.951534 4.520694 3.710884 0.000000 5.947265 2.863688 4.192675 2.979396 2.943148 2.281992 0.000000 9.980911 5.380115 7.123368 5.333708 5.926394 2.224398 4.067182 0.000000 6.832670 3.408647 5.126446 4.026068 2.465774 1.418036 1.266812 3.582847 0.000000 6.959112 4.138399 5.883263 5.237886 1.402692 2.468325 2.534712 4.658950 1.528115 0.000000 5.909335 3.479721 4.862987 5.168028 1.439627 4.359187 3.492110 6.449265 3.192766 2.389554 0.000000 4.556082 2.969805 3.677391 3.032508 2.845485 3.628375 1.393293 5.453184 2.386184 3.097770 3.278916 0.000000 4.945255 4.153638 4.902608 5.692143 2.397629 5.709911 4.413859 7.822734 4.417599 3.686400 1.517426 3.721692 0.000000 4.022526 2.392546 2.377251 2.377103 3.704908 4.615468 2.422676 6.244415 3.474585 4.163078 3.609385 1.408509 3.728923 0.000000 4.020748 4.315864 4.789114 4.298903 2.948002 4.400176 2.440252 6.312293 3.124307 3.437077 3.731922 1.401979 3.873132 2.412880 0.000000 2.724538 3.502856 2.706007 3.399572 4.417768 5.939055 3.702841 7.616399 4.713935 5.177056 4.241313 2.437872 3.834976 1.395616 2.788453 0.000000 9.342726 5.257066 7.233575 5.870525 4.312931 1.394750 3.608331 2.258528 2.528931 2.917514 5.012485 4.887094 6.454982 5.925477 5.497680 7.219584 0.000000 5.407582 4.280945 4.740031 6.013313 3.767075 6.681803 5.404438 8.644628 5.491291 4.899031 2.521005 4.730769 1.529496 4.323888 5.114002 4.282592 7.443378 0.000000 8.683159 4.260075 5.944658 4.174628 4.925065 1.380923 2.787933 1.307533 2.489401 3.790691 5.434515 4.164959 6.723636 4.943375 5.088417 6.310968 2.221589 7.564811 0.000000 5.219809 1.359316 1.353794 1.359871 4.497186 4.638102 2.852805 5.904909 3.813719 4.699965 4.102931 2.522536 4.453357 1.503432 3.795283 2.500943 5.950384 4.676422 4.680208 0.000000 2.733135 5.020258 4.964828 4.933288 3.811322 5.765731 3.706737 7.661746 4.456643 4.613434 4.357154 2.428604 3.992568 2.788186 1.386022 2.420579 6.865981 5.097909 6.415168 4.290188 0.000000 1.763568 4.675972 4.092049 4.560234 4.444912 6.405042 4.183706 8.222323 5.092613 5.346468 4.561369 2.792811 3.950442 2.399286 2.397551 1.386093 7.607632 4.676562 6.925934 3.771811 1.392528 0.000000 10.346965 5.900023 7.830683 6.245203 5.614907 2.196826 4.440133 1.387480 3.584201 4.236846 6.229043 5.808967 7.679815 6.753315 6.517645 8.103319 1.361657 8.579882 2.151131 6.575992 7.899245 8.589197 0.000000 7.393286 5.165713 6.835776 6.050879 2.023395 2.784581 3.147819 4.848682 2.132851 1.094941 3.276942 3.701482 4.411475 4.933691 3.699538 5.870845 2.914742 5.745439 4.130873 5.615239 4.877172 5.830180 4.248190 0.000000 7.809432 4.281751 6.232442 5.665961 2.068331 2.620227 3.258836 4.593632 2.142646 1.097130 2.531029 3.958220 3.993885 4.842670 4.469234 5.907526 2.712645 4.988408 3.921320 5.114893 5.607313 6.218300 3.999448 1.767518 0.000000 6.925657 4.106759 5.662691 5.979422 2.075488 4.673171 4.291206 6.665850 3.736130 2.699643 1.098652 4.295054 2.170916 4.640850 4.756183 5.303259 5.057795 2.815150 5.806872 4.951539 5.415762 5.641583 6.270017 3.510241 2.404241 0.000000 5.942223 2.408017 3.961880 4.230009 2.085307 3.968589 2.992635 5.903333 2.886032 2.607163 1.094862 2.910289 2.160038 3.009988 3.752594 3.853038 4.799765 2.742710 4.842671 3.179189 4.466247 4.486418 5.877514 3.657272 2.691523 1.773334 0.000000 5.296507 5.204777 5.972004 6.698899 2.643982 6.267823 5.129798 8.443977 4.988236 3.994915 2.140915 4.451406 1.095303 4.645892 4.312694 4.653456 6.862071 2.169077 7.398072 5.495773 4.338714 4.489405 8.156575 4.504355 4.298442 2.482969 3.056665 0.000000 3.897812 4.040616 4.444629 5.211009 2.588064 5.724232 4.065057 7.828125 4.343255 3.879502 2.134512 3.088172 1.093347 3.011662 3.085822 2.892941 6.634183 2.162846 6.639744 4.000919 2.988339 2.865562 7.824728 4.548730 4.432912 3.059042 2.510606 1.760770 0.000000 4.875578 5.026415 5.759557 5.033293 2.945681 4.165010 2.667817 6.077786 3.016046 3.189781 4.066865 2.145636 4.394784 3.392465 1.082657 3.871105 5.087535 5.777962 4.963439 4.662795 2.142770 3.381351 6.134238 3.130663 4.284419 4.967157 4.238853 4.649545 3.764287 0.000000 2.861479 3.745609 2.340305 3.616938 5.284453 6.757951 4.574564 8.324278 5.591962 6.069035 4.876757 3.417836 4.335981 2.154444 3.869510 1.081069 8.053034 4.418880 7.032957 2.702654 3.399466 2.146669 8.882512 6.836624 6.702116 5.872687 4.400581 5.200362 3.481187 4.952164 0.000000 9.471783 5.738165 7.746078 6.590162 4.029788 2.177200 4.088993 3.313832 2.864245 2.662499 4.802900 5.210804 6.235452 6.311230 5.647951 7.521636 1.075883 7.284558 3.252026 6.484064 6.969579 7.789444 2.223365 2.440682 2.313729 4.698164 4.815118 6.485964 6.525771 5.146325 8.389381 0.000000 5.373899 3.493374 3.790753 5.228731 4.087664 6.476143 5.112913 8.290685 5.352382 5.049921 2.794173 4.478796 2.177980 3.818608 5.113316 3.851358 7.353551 1.095015 7.190082 3.887613 5.154742 4.551226 8.380754 6.006951 5.128540 3.205384 2.565937 3.083141 2.512545 5.893284 3.829412 7.347373 0.000000 6.487845 4.776032 5.497973 6.706459 4.120315 6.947333 5.990137 8.856962 5.878750 5.129600 2.785753 5.511892 2.183032 5.209399 5.947002 5.315559 7.542685 1.095020 7.881145 5.408154 6.058415 5.735051 8.672460 5.967902 4.994516 2.634766 3.083773 2.541642 3.081852 6.505807 5.451963 7.295084 1.769803 0.000000 5.078405 5.119299 5.193477 6.668114 4.565436 7.648489 6.207946 9.640658 6.396748 5.803583 3.472572 5.356675 2.173675 4.843402 5.564237 4.484297 8.446389 1.093431 8.521401 5.311487 5.275559 4.712652 9.601813 6.577012 5.980920 3.805725 3.755881 2.503874 2.511781 6.275326 4.484193 8.272891 1.767249 1.767346 0.000000 8.170337 3.818048 5.226167 3.283555 5.178004 2.150165 2.570761 2.135139 2.779588 4.255926 5.584016 3.812795 6.728904 4.389095 4.848630 5.733767 3.248294 7.489827 1.077248 4.007758 6.081776 6.445849 3.204380 4.711634 4.524586 6.105082 4.866999 7.502067 6.511798 4.901743 6.382178 4.233377 7.001041 7.918192 8.389420 0.000000 2.874975 6.080659 6.017719 5.981054 4.367268 6.488518 4.582561 8.400495 5.206261 5.201452 5.053587 3.408315 4.579155 3.871015 2.145690 3.400569 7.486504 5.749903 7.200930 5.372759 1.082844 2.154615 8.552630 5.273537 6.228367 6.050749 5.329851 4.690335 3.619312 2.471375 4.292154 7.497776 5.954721 6.683861 5.811053 6.932924 0.000000 11.398634 6.897956 8.859610 7.276906 6.498609 3.252714 5.511273 2.159545 4.610423 5.103085 7.111486 6.872287 8.587599 7.826868 7.535667 9.175485 2.195433 9.473676 3.174981 7.624870 8.919641 9.644696 1.079060 5.009781 4.756457 7.042652 6.810951 9.008476 8.794334 7.091721 9.953359 2.732844 9.306767 9.488780 10.510656 4.191644 9.534298 0.000000 C15H15ClF3N3O 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 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3670119 0.1540012 0.1425845 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= 604 RedAO= T EigKep= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.96D-07 NBFU= 602 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= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21586254747 -1580.21586255 1 1.574851483002e+03 -8.102741761398e+03 2.754250333769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. PT867.100S Fri Dec 17 21:00:09 2021 GINC-BELVIS28 PAULAPLA 17-Dec-2021 0 Wavefunction triflumizole_E CONF71 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2158625 RMSD=1.907e-09 Dipole=1.184175,2.5200445,-0.2158219 Quadrupole=6.7542883,-13.4284575,6.6741691,13.636141,0.0498048,-2.4411987 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.3723077516 2.3953685961 -0.605015426 0 -0.0258668439 -1.1441935054 1.974783626 0 -2.170185966 -1.3371279081 2.232454434 0 -1.1505122968 -2.5168121467 0.7226270044 0 1.5046282417 2.0369154866 -0.0863367873 0 2.8954385012 -1.3079237601 -0.891541746 0 0.6966314515 -0.711252273 -0.7622341958 0 3.7841425272 -3.3331187084 -1.1297412154 0 1.898874121 -0.3149638682 -0.713454409 0 2.4609514269 1.0848825399 -0.4692509982 0 1.2032225646 2.044981757 1.3213618946 0 -0.4562115176 0.0688389818 -0.7016132145 0 0.0370968533 2.9876101651 1.5541380284 0 -1.4277030366 -0.1972342381 0.2829204216 0 -0.7523119304 1.0205529194 -1.68756958 0 -2.6247140219 0.519523802 0.3170633148 0 4.2686017929 -1.1283481984 -1.0573831978 0 -0.4030487595 2.9902933342 3.0189319245 0 2.6722981213 -2.6695372637 -0.9477961564 0 -1.1947528483 -1.2841430627 1.2951806273 0 -1.9472883391 1.7225643883 -1.6711490015 0 -2.8678939509 1.476488824 -0.6557341313 0 4.787992581 -2.378314201 -1.2054638753 0 2.9137487166 1.4288543674 -1.4049608959 0 3.2623698937 1.0088446628 0.2761625764 0 2.0939046683 2.3717922968 1.8753620804 0 0.9515185862 1.033322098 1.6558961648 0 0.3266395392 3.9965748531 1.2413364991 0 -0.7941522866 2.6784475449 0.9147235543 0 -0.0238394731 1.2116448108 -2.4653595673 0 -3.3550454076 0.3269404106 1.0905216237 0 4.7364525461 -0.1596107052 -1.071107194 0 -0.736494404 1.9953584982 3.3319428914 0 0.4131668229 3.294423297 3.6825328367 0 -1.2340892692 3.6837478263 3.1741195153 0 1.6843008039 -3.0836176846 -0.8343888065 0 -2.1540151536 2.4642304883 -2.4325598616 0 5.8200816312 -2.6515004439 -1.3620884531 Gaussian 16 17-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF71 #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 triflumizole_E CONF71 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 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 627 A 604 A 604 965 627 89 89 2193.4714570699 38 38 38 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 -0.0452839218 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.170528 0.000000 5.179972 2.168346 0.000000 6.022634 2.171821 2.170476 0.000000 5.910659 4.087797 5.501384 5.332976 0.000000 8.161900 4.095931 5.951534 4.520694 3.710884 0.000000 5.947265 2.863688 4.192675 2.979396 2.943148 2.281992 0.000000 9.980911 5.380115 7.123368 5.333708 5.926394 2.224398 4.067182 0.000000 6.832670 3.408647 5.126446 4.026068 2.465774 1.418036 1.266812 3.582847 0.000000 6.959112 4.138399 5.883263 5.237886 1.402692 2.468325 2.534712 4.658950 1.528115 0.000000 5.909335 3.479721 4.862987 5.168028 1.439627 4.359187 3.492110 6.449265 3.192766 2.389554 0.000000 4.556082 2.969805 3.677391 3.032508 2.845485 3.628375 1.393293 5.453184 2.386184 3.097770 3.278916 0.000000 4.945255 4.153638 4.902608 5.692143 2.397629 5.709911 4.413859 7.822734 4.417599 3.686400 1.517426 3.721692 0.000000 4.022526 2.392546 2.377251 2.377103 3.704908 4.615468 2.422676 6.244415 3.474585 4.163078 3.609385 1.408509 3.728923 0.000000 4.020748 4.315864 4.789114 4.298903 2.948002 4.400176 2.440252 6.312293 3.124307 3.437077 3.731922 1.401979 3.873132 2.412880 0.000000 2.724538 3.502856 2.706007 3.399572 4.417768 5.939055 3.702841 7.616399 4.713935 5.177056 4.241313 2.437872 3.834976 1.395616 2.788453 0.000000 9.342726 5.257066 7.233575 5.870525 4.312931 1.394750 3.608331 2.258528 2.528931 2.917514 5.012485 4.887094 6.454982 5.925477 5.497680 7.219584 0.000000 5.407582 4.280945 4.740031 6.013313 3.767075 6.681803 5.404438 8.644628 5.491291 4.899031 2.521005 4.730769 1.529496 4.323888 5.114002 4.282592 7.443378 0.000000 8.683159 4.260075 5.944658 4.174628 4.925065 1.380923 2.787933 1.307533 2.489401 3.790691 5.434515 4.164959 6.723636 4.943375 5.088417 6.310968 2.221589 7.564811 0.000000 5.219809 1.359316 1.353794 1.359871 4.497186 4.638102 2.852805 5.904909 3.813719 4.699965 4.102931 2.522536 4.453357 1.503432 3.795283 2.500943 5.950384 4.676422 4.680208 0.000000 2.733135 5.020258 4.964828 4.933288 3.811322 5.765731 3.706737 7.661746 4.456643 4.613434 4.357154 2.428604 3.992568 2.788186 1.386022 2.420579 6.865981 5.097909 6.415168 4.290188 0.000000 1.763568 4.675972 4.092049 4.560234 4.444912 6.405042 4.183706 8.222323 5.092613 5.346468 4.561369 2.792811 3.950442 2.399286 2.397551 1.386093 7.607632 4.676562 6.925934 3.771811 1.392528 0.000000 10.346965 5.900023 7.830683 6.245203 5.614907 2.196826 4.440133 1.387480 3.584201 4.236846 6.229043 5.808967 7.679815 6.753315 6.517645 8.103319 1.361657 8.579882 2.151131 6.575992 7.899245 8.589197 0.000000 7.393286 5.165713 6.835776 6.050879 2.023395 2.784581 3.147819 4.848682 2.132851 1.094941 3.276942 3.701482 4.411475 4.933691 3.699538 5.870845 2.914742 5.745439 4.130873 5.615239 4.877172 5.830180 4.248190 0.000000 7.809432 4.281751 6.232442 5.665961 2.068331 2.620227 3.258836 4.593632 2.142646 1.097130 2.531029 3.958220 3.993885 4.842670 4.469234 5.907526 2.712645 4.988408 3.921320 5.114893 5.607313 6.218300 3.999448 1.767518 0.000000 6.925657 4.106759 5.662691 5.979422 2.075488 4.673171 4.291206 6.665850 3.736130 2.699643 1.098652 4.295054 2.170916 4.640850 4.756183 5.303259 5.057795 2.815150 5.806872 4.951539 5.415762 5.641583 6.270017 3.510241 2.404241 0.000000 5.942223 2.408017 3.961880 4.230009 2.085307 3.968589 2.992635 5.903333 2.886032 2.607163 1.094862 2.910289 2.160038 3.009988 3.752594 3.853038 4.799765 2.742710 4.842671 3.179189 4.466247 4.486418 5.877514 3.657272 2.691523 1.773334 0.000000 5.296507 5.204777 5.972004 6.698899 2.643982 6.267823 5.129798 8.443977 4.988236 3.994915 2.140915 4.451406 1.095303 4.645892 4.312694 4.653456 6.862071 2.169077 7.398072 5.495773 4.338714 4.489405 8.156575 4.504355 4.298442 2.482969 3.056665 0.000000 3.897812 4.040616 4.444629 5.211009 2.588064 5.724232 4.065057 7.828125 4.343255 3.879502 2.134512 3.088172 1.093347 3.011662 3.085822 2.892941 6.634183 2.162846 6.639744 4.000919 2.988339 2.865562 7.824728 4.548730 4.432912 3.059042 2.510606 1.760770 0.000000 4.875578 5.026415 5.759557 5.033293 2.945681 4.165010 2.667817 6.077786 3.016046 3.189781 4.066865 2.145636 4.394784 3.392465 1.082657 3.871105 5.087535 5.777962 4.963439 4.662795 2.142770 3.381351 6.134238 3.130663 4.284419 4.967157 4.238853 4.649545 3.764287 0.000000 2.861479 3.745609 2.340305 3.616938 5.284453 6.757951 4.574564 8.324278 5.591962 6.069035 4.876757 3.417836 4.335981 2.154444 3.869510 1.081069 8.053034 4.418880 7.032957 2.702654 3.399466 2.146669 8.882512 6.836624 6.702116 5.872687 4.400581 5.200362 3.481187 4.952164 0.000000 9.471783 5.738165 7.746078 6.590162 4.029788 2.177200 4.088993 3.313832 2.864245 2.662499 4.802900 5.210804 6.235452 6.311230 5.647951 7.521636 1.075883 7.284558 3.252026 6.484064 6.969579 7.789444 2.223365 2.440682 2.313729 4.698164 4.815118 6.485964 6.525771 5.146325 8.389381 0.000000 5.373899 3.493374 3.790753 5.228731 4.087664 6.476143 5.112913 8.290685 5.352382 5.049921 2.794173 4.478796 2.177980 3.818608 5.113316 3.851358 7.353551 1.095015 7.190082 3.887613 5.154742 4.551226 8.380754 6.006951 5.128540 3.205384 2.565937 3.083141 2.512545 5.893284 3.829412 7.347373 0.000000 6.487845 4.776032 5.497973 6.706459 4.120315 6.947333 5.990137 8.856962 5.878750 5.129600 2.785753 5.511892 2.183032 5.209399 5.947002 5.315559 7.542685 1.095020 7.881145 5.408154 6.058415 5.735051 8.672460 5.967902 4.994516 2.634766 3.083773 2.541642 3.081852 6.505807 5.451963 7.295084 1.769803 0.000000 5.078405 5.119299 5.193477 6.668114 4.565436 7.648489 6.207946 9.640658 6.396748 5.803583 3.472572 5.356675 2.173675 4.843402 5.564237 4.484297 8.446389 1.093431 8.521401 5.311487 5.275559 4.712652 9.601813 6.577012 5.980920 3.805725 3.755881 2.503874 2.511781 6.275326 4.484193 8.272891 1.767249 1.767346 0.000000 8.170337 3.818048 5.226167 3.283555 5.178004 2.150165 2.570761 2.135139 2.779588 4.255926 5.584016 3.812795 6.728904 4.389095 4.848630 5.733767 3.248294 7.489827 1.077248 4.007758 6.081776 6.445849 3.204380 4.711634 4.524586 6.105082 4.866999 7.502067 6.511798 4.901743 6.382178 4.233377 7.001041 7.918192 8.389420 0.000000 2.874975 6.080659 6.017719 5.981054 4.367268 6.488518 4.582561 8.400495 5.206261 5.201452 5.053587 3.408315 4.579155 3.871015 2.145690 3.400569 7.486504 5.749903 7.200930 5.372759 1.082844 2.154615 8.552630 5.273537 6.228367 6.050749 5.329851 4.690335 3.619312 2.471375 4.292154 7.497776 5.954721 6.683861 5.811053 6.932924 0.000000 11.398634 6.897956 8.859610 7.276906 6.498609 3.252714 5.511273 2.159545 4.610423 5.103085 7.111486 6.872287 8.587599 7.826868 7.535667 9.175485 2.195433 9.473676 3.174981 7.624870 8.919641 9.644696 1.079060 5.009781 4.756457 7.042652 6.810951 9.008476 8.794334 7.091721 9.953359 2.732844 9.306767 9.488780 10.510656 4.191644 9.534298 0.000000 C15H15ClF3N3O 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 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3670119 0.1540012 0.1425845 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= 604 RedAO= T EigKep= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.96D-07 NBFU= 602 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= 618 618 618 618 618 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21586254747 -1580.21586254770 -0.000000000225 -1580.21586255 2 1.574851483059e+03 -8.102741761620e+03 2.754250333934e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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 3.8145 325.04 0.1848 0.000 89 90 0.68521 -1580.07568306 2 Singlet-A 4.4018 281.66 0.0564 0.000 88 90 0.68929 3 Singlet-A 4.4991 275.58 0.0324 0.000 86 90 0.13431 87 90 -0.12111 87 92 0.10201 89 91 0.65396 4 Singlet-A 5.0597 245.04 0.1982 0.000 86 90 0.23679 87 90 0.62276 89 92 0.17778 5 Singlet-A 5.1182 242.24 0.2064 0.000 85 90 -0.19811 87 90 -0.14879 89 92 0.63087 6 Singlet-A 5.1598 240.29 0.0063 0.000 88 91 0.69251 7 Singlet-A 5.3174 233.17 0.0839 0.000 84 90 -0.31447 86 90 0.54766 87 90 -0.21734 89 91 -0.13795 8 Singlet-A 5.4488 227.55 0.0874 0.000 84 90 0.54968 85 90 -0.22157 86 90 0.29743 87 91 -0.11701 9 Singlet-A 5.5564 223.14 0.0564 0.000 84 90 0.10285 85 90 0.32283 87 91 -0.11022 88 92 -0.30629 89 93 0.44303 89 94 0.17556 89 95 -0.13575 10 Singlet-A 5.5739 222.44 0.0134 0.000 88 92 0.57479 89 93 0.33072 89 94 0.15296 89 95 -0.10619 PT41128.100S Fri Dec 17 21:43:07 2021 GINC-BELVIS28 PAULAPLA 17-Dec-2021 0 Electronic spectrum triflumizole_E CONF71 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2158625 RMSD=2.300e-10 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.3723077516 2.3953685961 -0.605015426 0 -0.0258668439 -1.1441935054 1.974783626 0 -2.170185966 -1.3371279081 2.232454434 0 -1.1505122968 -2.5168121467 0.7226270044 0 1.5046282417 2.0369154866 -0.0863367873 0 2.8954385012 -1.3079237601 -0.891541746 0 0.6966314515 -0.711252273 -0.7622341958 0 3.7841425272 -3.3331187084 -1.1297412154 0 1.898874121 -0.3149638682 -0.713454409 0 2.4609514269 1.0848825399 -0.4692509982 0 1.2032225646 2.044981757 1.3213618946 0 -0.4562115176 0.0688389818 -0.7016132145 0 0.0370968533 2.9876101651 1.5541380284 0 -1.4277030366 -0.1972342381 0.2829204216 0 -0.7523119304 1.0205529194 -1.68756958 0 -2.6247140219 0.519523802 0.3170633148 0 4.2686017929 -1.1283481984 -1.0573831978 0 -0.4030487595 2.9902933342 3.0189319245 0 2.6722981213 -2.6695372637 -0.9477961564 0 -1.1947528483 -1.2841430627 1.2951806273 0 -1.9472883391 1.7225643883 -1.6711490015 0 -2.8678939509 1.476488824 -0.6557341313 0 4.787992581 -2.378314201 -1.2054638753 0 2.9137487166 1.4288543674 -1.4049608959 0 3.2623698937 1.0088446628 0.2761625764 0 2.0939046683 2.3717922968 1.8753620804 0 0.9515185862 1.033322098 1.6558961648 0 0.3266395392 3.9965748531 1.2413364991 0 -0.7941522866 2.6784475449 0.9147235543 0 -0.0238394731 1.2116448108 -2.4653595673 0 -3.3550454076 0.3269404106 1.0905216237 0 4.7364525461 -0.1596107052 -1.071107194 0 -0.736494404 1.9953584982 3.3319428914 0 0.4131668229 3.294423297 3.6825328367 0 -1.2340892692 3.6837478263 3.1741195153 0 1.6843008039 -3.0836176846 -0.8343888065 0 -2.1540151536 2.4642304883 -2.4325598616 0 5.8200816312 -2.6515004439 -1.3620884531 Gaussian 16 17-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF71 #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 triflumizole_E CONF71 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 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1178 A 1040 A 1040 1516 1178 89 89 2193.4714570699 38 38 38 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 -0.0452839218 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.170528 0.000000 5.179972 2.168346 0.000000 6.022634 2.171821 2.170476 0.000000 5.910659 4.087797 5.501384 5.332976 0.000000 8.161900 4.095931 5.951534 4.520694 3.710884 0.000000 5.947265 2.863688 4.192675 2.979396 2.943148 2.281992 0.000000 9.980911 5.380115 7.123368 5.333708 5.926394 2.224398 4.067182 0.000000 6.832670 3.408647 5.126446 4.026068 2.465774 1.418036 1.266812 3.582847 0.000000 6.959112 4.138399 5.883263 5.237886 1.402692 2.468325 2.534712 4.658950 1.528115 0.000000 5.909335 3.479721 4.862987 5.168028 1.439627 4.359187 3.492110 6.449265 3.192766 2.389554 0.000000 4.556082 2.969805 3.677391 3.032508 2.845485 3.628375 1.393293 5.453184 2.386184 3.097770 3.278916 0.000000 4.945255 4.153638 4.902608 5.692143 2.397629 5.709911 4.413859 7.822734 4.417599 3.686400 1.517426 3.721692 0.000000 4.022526 2.392546 2.377251 2.377103 3.704908 4.615468 2.422676 6.244415 3.474585 4.163078 3.609385 1.408509 3.728923 0.000000 4.020748 4.315864 4.789114 4.298903 2.948002 4.400176 2.440252 6.312293 3.124307 3.437077 3.731922 1.401979 3.873132 2.412880 0.000000 2.724538 3.502856 2.706007 3.399572 4.417768 5.939055 3.702841 7.616399 4.713935 5.177056 4.241313 2.437872 3.834976 1.395616 2.788453 0.000000 9.342726 5.257066 7.233575 5.870525 4.312931 1.394750 3.608331 2.258528 2.528931 2.917514 5.012485 4.887094 6.454982 5.925477 5.497680 7.219584 0.000000 5.407582 4.280945 4.740031 6.013313 3.767075 6.681803 5.404438 8.644628 5.491291 4.899031 2.521005 4.730769 1.529496 4.323888 5.114002 4.282592 7.443378 0.000000 8.683159 4.260075 5.944658 4.174628 4.925065 1.380923 2.787933 1.307533 2.489401 3.790691 5.434515 4.164959 6.723636 4.943375 5.088417 6.310968 2.221589 7.564811 0.000000 5.219809 1.359316 1.353794 1.359871 4.497186 4.638102 2.852805 5.904909 3.813719 4.699965 4.102931 2.522536 4.453357 1.503432 3.795283 2.500943 5.950384 4.676422 4.680208 0.000000 2.733135 5.020258 4.964828 4.933288 3.811322 5.765731 3.706737 7.661746 4.456643 4.613434 4.357154 2.428604 3.992568 2.788186 1.386022 2.420579 6.865981 5.097909 6.415168 4.290188 0.000000 1.763568 4.675972 4.092049 4.560234 4.444912 6.405042 4.183706 8.222323 5.092613 5.346468 4.561369 2.792811 3.950442 2.399286 2.397551 1.386093 7.607632 4.676562 6.925934 3.771811 1.392528 0.000000 10.346965 5.900023 7.830683 6.245203 5.614907 2.196826 4.440133 1.387480 3.584201 4.236846 6.229043 5.808967 7.679815 6.753315 6.517645 8.103319 1.361657 8.579882 2.151131 6.575992 7.899245 8.589197 0.000000 7.393286 5.165713 6.835776 6.050879 2.023395 2.784581 3.147819 4.848682 2.132851 1.094941 3.276942 3.701482 4.411475 4.933691 3.699538 5.870845 2.914742 5.745439 4.130873 5.615239 4.877172 5.830180 4.248190 0.000000 7.809432 4.281751 6.232442 5.665961 2.068331 2.620227 3.258836 4.593632 2.142646 1.097130 2.531029 3.958220 3.993885 4.842670 4.469234 5.907526 2.712645 4.988408 3.921320 5.114893 5.607313 6.218300 3.999448 1.767518 0.000000 6.925657 4.106759 5.662691 5.979422 2.075488 4.673171 4.291206 6.665850 3.736130 2.699643 1.098652 4.295054 2.170916 4.640850 4.756183 5.303259 5.057795 2.815150 5.806872 4.951539 5.415762 5.641583 6.270017 3.510241 2.404241 0.000000 5.942223 2.408017 3.961880 4.230009 2.085307 3.968589 2.992635 5.903333 2.886032 2.607163 1.094862 2.910289 2.160038 3.009988 3.752594 3.853038 4.799765 2.742710 4.842671 3.179189 4.466247 4.486418 5.877514 3.657272 2.691523 1.773334 0.000000 5.296507 5.204777 5.972004 6.698899 2.643982 6.267823 5.129798 8.443977 4.988236 3.994915 2.140915 4.451406 1.095303 4.645892 4.312694 4.653456 6.862071 2.169077 7.398072 5.495773 4.338714 4.489405 8.156575 4.504355 4.298442 2.482969 3.056665 0.000000 3.897812 4.040616 4.444629 5.211009 2.588064 5.724232 4.065057 7.828125 4.343255 3.879502 2.134512 3.088172 1.093347 3.011662 3.085822 2.892941 6.634183 2.162846 6.639744 4.000919 2.988339 2.865562 7.824728 4.548730 4.432912 3.059042 2.510606 1.760770 0.000000 4.875578 5.026415 5.759557 5.033293 2.945681 4.165010 2.667817 6.077786 3.016046 3.189781 4.066865 2.145636 4.394784 3.392465 1.082657 3.871105 5.087535 5.777962 4.963439 4.662795 2.142770 3.381351 6.134238 3.130663 4.284419 4.967157 4.238853 4.649545 3.764287 0.000000 2.861479 3.745609 2.340305 3.616938 5.284453 6.757951 4.574564 8.324278 5.591962 6.069035 4.876757 3.417836 4.335981 2.154444 3.869510 1.081069 8.053034 4.418880 7.032957 2.702654 3.399466 2.146669 8.882512 6.836624 6.702116 5.872687 4.400581 5.200362 3.481187 4.952164 0.000000 9.471783 5.738165 7.746078 6.590162 4.029788 2.177200 4.088993 3.313832 2.864245 2.662499 4.802900 5.210804 6.235452 6.311230 5.647951 7.521636 1.075883 7.284558 3.252026 6.484064 6.969579 7.789444 2.223365 2.440682 2.313729 4.698164 4.815118 6.485964 6.525771 5.146325 8.389381 0.000000 5.373899 3.493374 3.790753 5.228731 4.087664 6.476143 5.112913 8.290685 5.352382 5.049921 2.794173 4.478796 2.177980 3.818608 5.113316 3.851358 7.353551 1.095015 7.190082 3.887613 5.154742 4.551226 8.380754 6.006951 5.128540 3.205384 2.565937 3.083141 2.512545 5.893284 3.829412 7.347373 0.000000 6.487845 4.776032 5.497973 6.706459 4.120315 6.947333 5.990137 8.856962 5.878750 5.129600 2.785753 5.511892 2.183032 5.209399 5.947002 5.315559 7.542685 1.095020 7.881145 5.408154 6.058415 5.735051 8.672460 5.967902 4.994516 2.634766 3.083773 2.541642 3.081852 6.505807 5.451963 7.295084 1.769803 0.000000 5.078405 5.119299 5.193477 6.668114 4.565436 7.648489 6.207946 9.640658 6.396748 5.803583 3.472572 5.356675 2.173675 4.843402 5.564237 4.484297 8.446389 1.093431 8.521401 5.311487 5.275559 4.712652 9.601813 6.577012 5.980920 3.805725 3.755881 2.503874 2.511781 6.275326 4.484193 8.272891 1.767249 1.767346 0.000000 8.170337 3.818048 5.226167 3.283555 5.178004 2.150165 2.570761 2.135139 2.779588 4.255926 5.584016 3.812795 6.728904 4.389095 4.848630 5.733767 3.248294 7.489827 1.077248 4.007758 6.081776 6.445849 3.204380 4.711634 4.524586 6.105082 4.866999 7.502067 6.511798 4.901743 6.382178 4.233377 7.001041 7.918192 8.389420 0.000000 2.874975 6.080659 6.017719 5.981054 4.367268 6.488518 4.582561 8.400495 5.206261 5.201452 5.053587 3.408315 4.579155 3.871015 2.145690 3.400569 7.486504 5.749903 7.200930 5.372759 1.082844 2.154615 8.552630 5.273537 6.228367 6.050749 5.329851 4.690335 3.619312 2.471375 4.292154 7.497776 5.954721 6.683861 5.811053 6.932924 0.000000 11.398634 6.897956 8.859610 7.276906 6.498609 3.252714 5.511273 2.159545 4.610423 5.103085 7.111486 6.872287 8.587599 7.826868 7.535667 9.175485 2.195433 9.473676 3.174981 7.624870 8.919641 9.644696 1.079060 5.009781 4.756457 7.042652 6.810951 9.008476 8.794334 7.091721 9.953359 2.732844 9.306767 9.488780 10.510656 4.191644 9.534298 0.000000 C15H15ClF3N3O 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 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3670119 0.1540012 0.1425845 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= 1040 RedAO= T EigKep= 1.19D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 8.47D-07 NBFU= 1036 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= 1156 1155 1155 1155 1156 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.22003450910 -1580.29616940613 -0.076134897029 -1580.29612476192 0.000044644212 -1580.29676148807 -0.000636726151 -1580.29679992659 -0.000038438519 -1580.29680326746 -0.000003340871 -1580.29680423065 -0.000000963191 -1580.29680427458 -0.000000043926 -1580.29680428332 -0.000000008740 -1580.29680428347 -0.000000000150 -1580.29680428362 -0.000000000156 -1580.29680428356 0.000000000061 -1580.29680428 12 1.574474749816e+03 -8.102931884312e+03 2.754736248133e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068769 LenY= 3770679907 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. PT39427.200S Fri Dec 17 22:24:16 2021 GINC-BELVIS28 PAULAPLA 17-Dec-2021 0 Single Point triflumizole_E CONF71 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2968043 RMSD=3.006e-09 Dipole=1.18463,2.4547461,-0.217464 Quadrupole=6.265332,-12.8877017,6.6223697,13.656549,0.0555451,-2.4138432 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.3723077516 2.3953685961 -0.605015426 0 -0.0258668439 -1.1441935054 1.974783626 0 -2.170185966 -1.3371279081 2.232454434 0 -1.1505122968 -2.5168121467 0.7226270044 0 1.5046282417 2.0369154866 -0.0863367873 0 2.8954385012 -1.3079237601 -0.891541746 0 0.6966314515 -0.711252273 -0.7622341958 0 3.7841425272 -3.3331187084 -1.1297412154 0 1.898874121 -0.3149638682 -0.713454409 0 2.4609514269 1.0848825399 -0.4692509982 0 1.2032225646 2.044981757 1.3213618946 0 -0.4562115176 0.0688389818 -0.7016132145 0 0.0370968533 2.9876101651 1.5541380284 0 -1.4277030366 -0.1972342381 0.2829204216 0 -0.7523119304 1.0205529194 -1.68756958 0 -2.6247140219 0.519523802 0.3170633148 0 4.2686017929 -1.1283481984 -1.0573831978 0 -0.4030487595 2.9902933342 3.0189319245 0 2.6722981213 -2.6695372637 -0.9477961564 0 -1.1947528483 -1.2841430627 1.2951806273 0 -1.9472883391 1.7225643883 -1.6711490015 0 -2.8678939509 1.476488824 -0.6557341313 0 4.787992581 -2.378314201 -1.2054638753 0 2.9137487166 1.4288543674 -1.4049608959 0 3.2623698937 1.0088446628 0.2761625764 0 2.0939046683 2.3717922968 1.8753620804 0 0.9515185862 1.033322098 1.6558961648 0 0.3266395392 3.9965748531 1.2413364991 0 -0.7941522866 2.6784475449 0.9147235543 0 -0.0238394731 1.2116448108 -2.4653595673 0 -3.3550454076 0.3269404106 1.0905216237 0 4.7364525461 -0.1596107052 -1.071107194 0 -0.736494404 1.9953584982 3.3319428914 0 0.4131668229 3.294423297 3.6825328367 0 -1.2340892692 3.6837478263 3.1741195153 0 1.6843008039 -3.0836176846 -0.8343888065 0 -2.1540151536 2.4642304883 -2.4325598616 0 5.8200816312 -2.6515004439 -1.3620884531