Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triflumizole_E CONF210 octanol EM64L-G16RevC.01 20-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-2951059/Gau-4343.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2951059/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF210/o #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 CONF210 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 1.7304 1.3346 1.3365 1.3441 1.4002 1.4166 1.3947 1.3817 1.3701 1.2616 1.3898 1.2946 1.3745 1.5072 1.0996 1.0937 1.5195 1.0923 1.0995 1.3996 1.3925 1.5217 1.0932 1.0938 1.3879 1.4976 1.3829 1.0819 1.3835 1.0808 1.3543 1.0751 1.0917 1.0901 1.0917 1.0775 1.3848 1.0815 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 38 114.16 128.1542 125.3495 106.4698 122.5246 105.8869 117.4488 116.2003 126.3467 107.6768 111.9659 112.4233 109.0063 109.0501 106.6569 114.0632 105.6141 110.0571 109.8129 109.9064 107.0864 121.1765 119.8576 118.8366 110.8733 109.2588 110.588 109.9941 109.1775 106.8665 120.4061 119.3671 120.2191 120.9135 119.3755 119.7074 119.5659 120.8422 119.5915 105.4349 123.7725 130.7915 111.5511 111.1084 111.5473 107.4597 107.5735 107.3848 111.6541 121.9396 126.406 106.9682 106.6321 112.3397 106.7322 112.2552 111.5417 119.438 119.8161 120.7459 119.3769 119.7838 120.8392 110.5534 121.8924 127.5539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -166.2206 -46.4118 73.6406 -73.637 165.6837 50.4188 -173.7382 5.5576 4.13 -176.5742 178.0605 -1.5878 -0.1265 -179.7748 -178.3272 1.8694 -0.075 -179.8785 -176.8875 3.8969 -100.0451 84.1386 0.2408 -179.9665 -0.3253 179.8676 62.0909 -59.5775 -175.6606 -118.685 119.6466 3.5635 -177.1164 -55.7261 61.6321 -58.8089 62.5814 179.9397 58.7468 -179.8629 -62.5046 -176.155 4.8549 -0.297 -179.287 176.1291 -3.1828 0.2151 -179.0968 59.7779 179.6622 -60.5509 -61.1789 58.7054 178.4923 -178.1435 -58.2592 61.5277 0.2661 -179.5151 179.2475 -0.5337 179.6501 -59.7472 59.9865 0.6582 121.2608 -119.0054 -0.1021 179.8769 179.2076 -0.8135 179.8034 -0.1504 -0.4127 179.6335 0.2779 -179.9287 179.8917 -0.3149 -179.8855 0.0681 0.1358 -179.9106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2131.1882947230 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= 1.37D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.17D-07 NBFU= 602 Berny optimization. local minimum Step number 102 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00172 0.00319 0.00348 0.00470 0.00677 0.00918 0.01100 0.01383 0.01531 0.01685 0.01980 0.02125 0.02248 0.02279 0.02323 0.02410 0.02457 0.02556 0.02690 0.02842 0.03551 0.03799 0.04382 0.04946 0.05261 0.05508 0.05546 0.05687 0.05819 0.06194 0.06953 0.07588 0.08015 0.11013 0.11510 0.11798 0.12246 0.12526 0.13660 0.14059 0.14264 0.15226 0.15379 0.15925 0.15958 0.16016 0.16028 0.16045 0.16191 0.18827 0.19240 0.20075 0.20809 0.21937 0.22460 0.22881 0.23727 0.24289 0.24628 0.25049 0.25804 0.26306 0.26689 0.27380 0.27525 0.28454 0.29823 0.30889 0.31148 0.31489 0.32335 0.33174 0.33778 0.34258 0.34320 0.34501 0.34541 0.34682 0.34798 0.34848 0.35658 0.35782 0.35841 0.36089 0.36220 0.36596 0.36856 0.37854 0.39023 0.40410 0.40851 0.42389 0.43155 0.44307 0.44540 0.45139 0.46404 0.46697 0.47431 0.49338 0.49920 0.50797 0.51822 0.53527 0.54821 0.62110 0.78084 -3.12517717e-06 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 3.33062 2.55706 2.56509 2.56920 2.68600 2.71886 2.66316 2.63522 2.61118 2.40292 2.64128 2.46967 2.62517 2.86053 2.07516 2.06354 2.88223 2.06540 2.07665 2.66215 2.64859 2.89245 2.06969 2.06867 2.63277 2.84247 2.62505 2.04645 2.62452 2.04312 2.57145 2.03217 2.06925 2.06631 2.06931 2.03598 2.62726 2.04640 2.03905 1.99050 2.22541 2.20005 1.85772 2.14593 1.84792 2.04956 2.02207 2.21108 1.88365 1.93664 1.95502 1.90572 1.89948 1.88269 1.97990 1.82820 1.90849 1.92393 1.93371 1.88472 2.09462 2.11833 2.06682 1.94218 1.89443 1.92007 1.92362 1.91216 1.86994 2.10787 2.08944 2.08585 2.11346 2.07673 2.09297 2.08103 2.10163 2.10052 1.84344 2.13809 2.30111 1.94136 1.93686 1.94181 1.88061 1.88101 1.87946 1.94687 2.12235 2.21387 1.85499 1.85490 1.96451 1.85538 1.96342 1.96213 2.08133 2.09719 2.10466 2.08035 2.08721 2.11562 1.92880 2.12300 2.23137 -3.03219 -0.94486 1.16036 -1.31087 2.87338 0.85714 3.05386 -0.11878 -0.08853 3.02201 3.14095 -0.03208 0.00003 3.11018 -3.13758 -0.01021 0.00335 3.13073 -3.06021 0.11623 -2.18661 1.04512 -0.00520 -3.13166 0.00523 -3.13224 1.26797 -0.83882 -2.88985 -1.90799 2.26841 0.21737 -3.06719 -0.94747 1.09343 -1.02343 1.09629 3.13718 1.06174 -3.10172 -1.06083 -3.07884 0.07121 -0.02475 3.12531 3.06965 -0.06413 0.01680 -3.11698 1.04155 3.13505 -1.05579 -1.06105 1.03244 3.12479 -3.11447 -1.02098 1.07137 0.01652 -3.12692 -3.13351 0.00624 3.07210 -1.11594 0.97800 -0.06114 2.03401 -2.15524 -0.00075 3.13951 3.13296 -0.00996 3.13869 0.00012 -0.00105 -3.13963 -0.00318 3.13397 -3.10918 0.02797 3.13664 -0.00797 -0.00362 3.13495 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 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0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00008 -0.00004 -0.00005 -0.00008 -0.00005 -0.00005 -0.00003 0.00002 -0.00001 0.00003 -0.00004 0.00000 -0.00007 -0.00002 0.00011 -0.00001 0.00003 -0.00009 0.00007 0.00003 0.00002 -0.00002 0.00004 -0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00000 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00004 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00006 0.00002 0.00001 -0.00001 0.00003 0.00007 0.00002 -0.00003 0.00001 -0.00005 -0.00002 0.00001 -0.00004 0.00001 -0.00004 0.00003 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00005 0.00005 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00020 -0.00022 -0.00020 0.00044 0.00038 0.00041 0.00013 0.00017 0.00005 0.00009 -0.00011 -0.00019 -0.00004 -0.00012 0.00009 0.00011 0.00002 0.00004 0.00004 -0.00000 0.00007 0.00020 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00008 0.00004 0.00005 0.00011 0.00007 -0.00006 -0.00009 -0.00004 0.00001 -0.00002 0.00003 -0.00004 -0.00007 -0.00002 0.00023 0.00007 0.00010 -0.00006 -0.00017 -0.00016 -0.00004 -0.00003 0.00024 0.00022 0.00024 0.00025 0.00023 0.00024 0.00024 0.00022 0.00024 -0.00010 -0.00003 0.00006 0.00014 -0.00025 -0.00025 -0.00025 -0.00041 -0.00041 -0.00042 -0.00002 0.00009 -0.00004 0.00008 0.00003 0.00004 -0.00004 -0.00004 0.00005 -0.00002 0.00014 0.00007 0.00003 0.00002 -0.00008 -0.00009 3.33066 2.55704 2.56512 2.56921 2.68600 2.71883 2.66315 2.63523 2.61119 2.40291 2.64125 2.46966 2.62519 2.86056 2.07515 2.06353 2.88223 2.06541 2.07666 2.66213 2.64861 2.89246 2.06969 2.06867 2.63277 2.84243 2.62505 2.04645 2.62451 2.04313 2.57146 2.03218 2.06925 2.06631 2.06932 2.03599 2.62727 2.04640 2.03905 1.99049 2.22541 2.20005 1.85772 2.14597 1.84792 2.04956 2.02208 2.21107 1.88366 1.93658 1.95505 1.90573 1.89947 1.88273 1.97997 1.82822 1.90846 1.92394 1.93366 1.88470 2.09463 2.11830 2.06683 1.94214 1.89445 1.92009 1.92361 1.91216 1.86996 2.10786 2.08944 2.08585 2.11346 2.07672 2.09298 2.08102 2.10164 2.10052 1.84344 2.13804 2.30117 1.94135 1.93686 1.94182 1.88060 1.88102 1.87947 1.94687 2.12235 2.21386 1.85501 1.85491 1.96450 1.85538 1.96340 1.96213 2.08130 2.09719 2.10469 2.08034 2.08719 2.11565 1.92881 2.12298 2.23139 -3.03238 -0.94508 1.16016 -1.31043 2.87376 0.85754 3.05400 -0.11862 -0.08847 3.02210 3.14084 -0.03227 -0.00001 3.11006 -3.13749 -0.01010 0.00338 3.13077 -3.06017 0.11623 -2.18654 1.04532 -0.00519 -3.13167 0.00519 -3.13221 1.26798 -0.83874 -2.88982 -1.90795 2.26852 0.21744 -3.06726 -0.94756 1.09338 -1.02342 1.09627 3.13722 1.06170 -3.10179 -1.06085 -3.07861 0.07127 -0.02464 3.12524 3.06948 -0.06429 0.01676 -3.11701 1.04179 3.13527 -1.05555 -1.06080 1.03267 3.12504 -3.11423 -1.02075 1.07161 0.01642 -3.12694 -3.13345 0.00637 3.07186 -1.11618 0.97775 -0.06155 2.03359 -2.15566 -0.00077 3.13960 3.13292 -0.00989 3.13873 0.00015 -0.00110 -3.13967 -0.00314 3.13394 -3.10904 0.02804 3.13667 -0.00795 -0.00370 3.13486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.001401 0.000350 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.354430e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 1.7625 1.3531 1.3574 1.3596 1.4214 1.4388 1.4093 1.3945 1.3818 1.2716 1.3977 1.3069 1.3892 1.5137 1.0981 1.092 1.5252 1.093 1.0989 1.4087 1.4016 1.5306 1.0952 1.0947 1.3932 1.5042 1.3891 1.0829 1.3888 1.0812 1.3608 1.0754 1.095 1.0934 1.095 1.0774 1.3903 1.0829 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 114.0473 127.5067 126.0536 106.4397 122.9525 105.8782 117.4309 115.8559 126.6857 107.9253 110.9614 112.0145 109.1897 108.8324 107.8702 113.44 104.7482 109.3485 110.2333 110.7935 107.9862 120.0127 121.3716 118.4199 111.2788 108.5427 110.0117 110.2155 109.5589 107.1398 120.772 119.716 119.5102 121.0924 118.9876 119.9185 119.2344 120.4146 120.351 105.6216 122.5035 131.844 111.2315 110.9741 111.2577 107.7509 107.7742 107.6851 111.5471 121.6017 126.8454 106.2833 106.2781 112.558 106.3053 112.4956 112.4219 119.2517 120.1599 120.5884 119.1955 119.5882 121.2161 110.5124 121.6388 127.8483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -173.7316 -54.1364 66.4838 -75.1074 164.6324 49.1102 174.9734 -6.8058 -5.0722 173.1486 179.9633 -1.8383 0.0017 178.2001 -179.7701 -0.5849 0.1922 179.3774 -175.3372 6.6595 -125.2833 59.8809 -0.298 -179.4308 0.2995 -179.4644 72.6493 -48.0606 -165.5765 -109.32 129.97 12.4542 -175.7372 -54.286 62.6487 -58.6384 62.8127 179.7475 60.8331 -177.7157 -60.781 -176.4047 4.0799 -1.4179 179.0668 175.8781 -3.6744 0.9625 -178.59 59.6765 179.625 -60.4921 -60.7938 59.1546 179.0375 -178.4462 -58.4977 61.3852 0.9466 -179.159 -179.537 0.3573 176.0185 -63.9385 56.0353 -3.503 116.54 -123.4862 -0.0432 179.8808 179.5052 -0.5708 179.834 0.0066 -0.0604 -179.8878 -0.1824 179.563 -178.1427 1.6027 179.7165 -0.4568 -0.2071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0397208390 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 5.160006 0.000000 6.058512 2.146753 0.000000 6.031350 2.148225 2.151081 0.000000 7.318243 6.474322 5.822450 4.658084 0.000000 8.046863 5.761413 4.288143 3.934949 2.876807 0.000000 5.897232 4.179743 2.869686 2.939370 3.361042 2.271318 0.000000 9.926178 7.280344 5.441883 5.623061 4.825862 2.205031 4.038108 0.000000 6.701595 4.811933 3.658716 3.079047 2.348179 1.394696 1.261581 3.539175 0.000000 6.618652 5.114954 4.552038 3.258894 1.400236 2.464344 2.473272 4.645211 1.507194 0.000000 7.930531 7.264063 6.910592 5.430028 1.416640 4.105011 4.672387 5.941697 3.644271 2.364588 0.000000 4.509365 3.642264 2.955389 2.948610 3.828560 3.582370 1.389846 5.426492 2.325668 2.903553 4.973477 0.000000 7.190430 7.283149 7.316003 5.734227 2.463996 5.251901 5.240191 7.253044 4.460493 3.060567 1.519528 5.132550 0.000000 3.985190 2.354476 2.354787 2.351106 4.822036 4.511290 2.429930 6.303816 3.287687 3.665926 5.791441 1.399602 5.782081 0.000000 3.984183 4.757741 4.263985 4.247484 3.981137 4.378375 2.407833 6.197683 3.154806 3.475132 5.049043 1.392478 4.978918 2.403717 0.000000 2.693927 2.703709 3.436620 3.419047 5.729806 5.827458 3.694369 7.657380 4.538059 4.684430 6.548380 2.418986 6.231335 1.387908 2.773768 0.000000 9.175651 6.737269 5.406783 4.725827 2.994667 1.381740 3.586126 2.242850 2.497086 2.928207 3.878173 4.814360 5.255946 5.678475 5.553180 6.974642 0.000000 8.316597 8.482522 8.674228 6.935903 3.786092 6.542029 6.721035 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2.697274 5.503546 5.258026 7.486894 4.643001 3.437243 2.144766 5.026199 1.093249 5.802228 4.581828 6.138550 5.673638 2.155999 6.721007 6.673899 5.000209 5.770600 6.924719 4.011386 3.169863 2.491689 3.057846 0.000000 6.445599 6.390449 6.659675 4.973817 2.760859 5.241486 4.911548 7.363758 4.263041 2.825626 2.162018 4.626939 1.093814 5.050829 4.602427 5.413640 5.405070 2.146031 6.561752 5.657112 4.998676 5.384836 6.751009 3.031625 2.349751 3.062988 2.516234 1.756569 0.000000 4.837174 5.726351 4.981986 4.972461 3.670739 4.195484 2.628918 5.890676 3.163020 3.530538 4.795160 2.141824 4.858607 3.384411 1.081876 3.855592 5.302652 6.341849 4.715029 4.641044 2.136791 3.370782 6.192198 4.595701 3.225445 5.276780 5.598830 4.331514 4.722237 0.000000 2.823825 2.363065 3.690099 3.671418 6.607374 6.634757 4.577753 8.419125 5.384864 5.478524 7.338022 3.403376 6.959910 2.152330 3.854470 1.080809 7.739588 8.171825 7.189068 2.720534 3.381369 2.135184 8.718603 5.820751 4.619617 8.318297 7.584380 6.949882 6.051012 4.936289 0.000000 9.259308 6.949060 5.909480 4.842225 2.593965 2.171800 4.078118 3.295725 2.848390 2.692847 3.127534 5.127399 4.554872 5.928424 5.802837 7.145381 1.075125 5.467863 3.237282 5.797497 7.038871 7.622856 2.211862 2.384903 3.769402 3.393306 2.788551 5.115289 4.760631 5.580742 7.882247 0.000000 9.108969 9.389013 9.412770 7.762485 4.082576 6.862699 7.253162 8.600676 6.347309 4.990502 2.768987 7.261899 2.174322 7.955675 7.019814 8.376941 6.525043 1.091680 8.142242 8.558587 7.493107 8.156918 7.691489 5.105009 5.028418 2.547671 3.097985 2.520825 3.066376 6.742756 9.079220 5.662848 0.000000 8.077772 8.734824 9.138580 7.393408 4.615205 7.387280 7.300774 9.362455 6.581918 5.136637 3.459444 7.004342 2.167586 7.446471 6.733117 7.616460 7.285038 1.090052 8.713491 8.102043 6.921407 7.362509 8.568621 5.242872 4.811286 3.737098 3.743924 2.497878 2.482963 6.687879 8.187417 6.466998 1.758992 0.000000 8.848941 8.462765 8.720694 6.836778 4.114844 6.640589 6.993634 8.479302 6.062040 4.578942 2.775034 6.980819 2.174305 7.414997 7.024750 7.852774 6.279123 1.091719 7.997112 7.779765 7.485599 7.882142 7.521436 4.364521 4.546099 3.103874 2.555436 3.073413 2.511066 6.991933 8.402905 5.331403 1.761617 1.758180 0.000000 8.191547 5.911664 3.936908 4.671365 4.716361 2.144830 2.557210 2.119664 2.756309 4.233439 6.072490 3.835731 7.073308 4.711672 4.606051 5.997206 3.233083 8.469125 1.077548 4.661015 5.910921 6.495478 3.182894 4.659254 4.846330 6.456866 6.289424 7.122946 6.992217 4.428248 6.785123 4.222336 8.788375 9.233316 8.668733 0.000000 2.855230 5.998139 5.998502 5.971613 5.511411 6.457019 4.543273 8.256965 5.227401 5.242990 6.280357 3.390983 5.750017 3.859820 2.137671 3.389659 7.558659 7.044138 7.026989 5.357317 1.081545 2.149143 8.547233 6.192341 4.483911 6.859156 7.092315 5.076886 5.379392 2.456882 4.275342 7.698703 7.582750 7.008638 7.783752 6.635246 0.000000 11.265960 8.503544 6.955629 6.557509 4.999179 3.231693 5.481235 2.149150 4.567791 5.108201 5.684440 6.812762 7.166670 7.659241 7.551804 9.003676 2.185767 8.041640 3.154875 7.331646 8.908769 9.550644 1.078487 4.908658 6.183201 5.658200 5.416299 7.594667 7.442031 7.202618 9.737306 2.714305 8.063490 9.076954 7.906193 4.169684 9.566760 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2700849 0.1605658 0.1207919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.185775 0.000000 6.064541 2.168750 0.000000 6.129323 2.170420 2.174201 0.000000 7.188168 7.000145 6.223058 5.409062 0.000000 8.122801 6.014078 4.580461 4.170801 2.999599 0.000000 5.950495 4.197575 2.947890 2.886649 3.336155 2.292173 0.000000 10.029803 7.286691 5.503239 5.532010 5.011099 2.223449 4.088569 0.000000 6.767406 5.135043 4.015424 3.435605 2.374036 1.409286 1.271571 3.576042 0.000000 6.705780 5.773760 5.138403 4.062144 1.421368 2.477524 2.491608 4.671078 1.513725 0.000000 7.689991 7.968375 7.453422 6.389361 1.438758 4.280959 4.660288 6.203795 3.698786 2.399365 0.000000 4.554778 3.676388 3.021571 2.960144 3.736990 3.612845 1.397704 5.484869 2.346049 2.939735 4.862963 0.000000 6.795950 7.899507 7.729452 6.621066 2.478328 5.366955 5.141026 7.449206 4.458471 3.098098 1.525211 4.916351 0.000000 4.020599 2.378047 2.380631 2.381380 4.999636 4.633785 2.430621 6.335290 3.454951 4.006925 6.013152 1.408748 5.901885 0.000000 4.021513 4.791010 4.316659 4.284922 3.515727 4.333148 2.440827 6.298914 3.039060 3.194970 4.464313 1.401576 4.250050 2.414208 0.000000 2.724565 2.710819 3.427035 3.474147 5.839929 5.937758 3.707525 7.701611 4.674798 4.973878 6.676106 2.435954 6.254462 1.393201 2.788982 0.000000 9.247805 7.262068 5.920622 5.286357 3.095439 1.394497 3.615782 2.259704 2.514717 2.933305 4.082584 4.848804 5.424630 5.910146 5.398657 7.175127 0.000000 7.827846 9.235023 9.200844 7.960193 3.817088 6.710409 6.651947 8.706936 5.907699 4.483002 2.522596 6.416360 1.530619 7.328311 5.714402 7.575495 6.567010 0.000000 8.740656 6.105590 4.330314 4.426491 4.315322 1.381778 2.810086 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7.405943 1.075377 5.700269 3.250736 6.451983 6.789334 7.629669 2.227209 2.337424 3.744482 3.512122 3.021677 5.174049 4.894531 4.983004 8.284908 0.000000 8.551166 10.076125 9.872933 8.758404 4.106659 7.052135 7.178560 8.923710 6.383449 5.039925 2.783992 7.037032 2.180762 8.065468 6.254349 8.355132 6.783998 1.095000 8.388109 9.115153 6.623596 7.687578 8.021951 5.237066 5.002455 2.569903 3.148730 2.527887 3.077586 5.613241 9.265839 5.883644 0.000000 7.482588 9.409005 9.574405 8.340981 4.640501 7.521720 7.186491 9.593122 6.586187 5.186829 3.477443 6.749774 2.176365 7.534650 5.943384 7.582329 7.504774 1.093444 8.871807 8.632941 6.006358 6.860724 8.832042 5.416649 4.779239 3.762818 3.790298 2.512939 2.498604 5.571321 8.379892 6.686127 1.767687 0.000000 8.471797 9.429004 9.460966 8.020693 4.153637 6.838432 6.983690 8.771347 6.133652 4.639957 2.790823 6.855042 2.181115 7.700337 6.341768 8.024692 6.562606 1.095033 8.219653 8.569666 6.734727 7.570115 7.846860 4.538388 4.493508 3.123217 2.606125 3.084362 2.521938 5.929406 8.827546 5.625779 1.769233 1.766973 0.000000 8.298810 5.453733 3.499114 4.052216 4.892630 2.151815 2.597075 2.134815 2.784630 4.260661 6.276741 3.889425 7.188210 4.544390 4.889522 5.891684 3.250489 8.628566 1.077396 4.223157 6.157559 6.568298 3.205584 4.581281 4.858097 6.723861 6.473797 7.204195 7.022302 4.883201 6.569219 4.231030 8.998890 9.341370 8.841610 0.000000 2.874995 6.023251 6.023794 6.036077 4.929035 6.405483 4.585563 8.380854 5.112776 4.921530 5.435080 3.409448 4.664698 3.872815 2.147995 3.402332 7.351921 5.821252 7.194720 5.376929 1.082909 2.153565 8.463555 5.915188 4.217234 5.956136 6.299746 3.879171 4.397442 2.473337 4.292925 7.288403 6.317715 5.683840 6.649785 6.986232 0.000000 11.349097 8.944019 7.390247 6.966648 5.135343 3.251154 5.526061 2.160254 4.597268 5.120118 5.946248 6.861036 7.400862 7.852121 7.466974 9.178498 2.194931 8.380705 3.175261 7.699428 8.847655 9.605282 1.079018 4.812048 6.181370 5.972806 5.707562 7.770925 7.611415 6.990483 9.977897 2.740769 8.444197 9.391782 8.283267 4.192151 9.431967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2520904 0.1688076 0.1115514 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= 623 623 623 623 623 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 2110.8432707388 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 -0.0393035804 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 2113.9435467183 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 -0.0395233911 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 2112.4879695190 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 -0.0394500619 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 2112.4961418630 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 -0.0394491406 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 2111.8296038926 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 -0.0394181936 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 2110.0000399144 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 -0.0395420377 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 2110.0845765912 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 -0.0393275412 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 2109.5965660436 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 -0.0393439666 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 2109.4176684540 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 -0.0393754397 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 2109.1368960748 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 -0.0393628521 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 2109.3522686353 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 -0.0393584158 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 2109.3162408214 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 -0.0393547136 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 2109.2964680188 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 -0.0393544563 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 2109.2961806070 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 -0.0393551162 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 2109.2679859608 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 -0.0393561901 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 2109.2332384070 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 -0.0393586028 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 2103.4684060720 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 -0.0387670576 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 2106.1699017392 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 -0.0390734613 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 2110.7058757720 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 -0.0397770369 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 2109.2976476023 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 -0.0393549946 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 2109.4529264883 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 -0.0393995474 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 2109.3344853337 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 -0.0393662191 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 2109.3062924599 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 -0.0393576669 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 2109.2992376692 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 -0.0393554879 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 2109.1958923719 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 -0.0393590510 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 2110.6702143061 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 -0.0393681924 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 2114.3065886545 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 -0.0395595483 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 2110.5610357383 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 -0.0390225982 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 2112.0990704371 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 -0.0395048529 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 2109.3006708968 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 -0.0393546332 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 2109.4874683743 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 -0.0393795659 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 2109.2961267980 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 -0.0393602303 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 2109.2291776387 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 -0.0393580267 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 2109.0692642423 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 -0.0393627543 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 2105.0410513756 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 -0.0393988483 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 2104.8479088643 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 -0.0397712771 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 2104.7392650628 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 -0.0395179015 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 2101.3129802493 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 -0.0391214487 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 2115.1040804546 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 -0.0394666820 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 2118.7782492106 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 -0.0398922143 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 2105.1282475001 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 -0.0395315406 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 2101.9784448850 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 -0.0394842391 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 2104.4573268864 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 -0.0395621750 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 2107.9455207218 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 -0.0396289356 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 2108.8427481067 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 -0.0395611136 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 2105.2591459828 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 -0.0395323607 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 2104.4056099531 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 -0.0393767002 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 2104.9517233131 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 -0.0394814231 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 2113.1552383473 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 -0.0399922566 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 2136.2814451041 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 -0.0407655564 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 2112.0987295096 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 -0.0399255223 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 2109.3412410050 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 -0.0394774208 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 2104.0964420712 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 -0.0393273618 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 2110.6140125849 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 -0.0395771079 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 2104.5671572101 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 -0.0393369942 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 2110.3927911228 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 -0.0395739183 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 2105.2812613960 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 -0.0395324161 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 2114.5691509720 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 -0.0391426149 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 2102.4399201521 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 -0.0400877693 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 2104.8831599860 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 -0.0395480029 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 2107.6676265198 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 -0.0392962927 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 2103.7503654063 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 -0.0392433245 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 2104.7772204201 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 -0.0395204802 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 2099.9023733717 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 -0.0396720696 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 2105.9377064151 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 -0.0395750120 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 2109.5815999517 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 -0.0400181631 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 2082.0766413171 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 -0.0388149707 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 2095.5364128687 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 -0.0393580589 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 2105.8658037442 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 -0.0395732465 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 2104.8842473165 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 -0.0395568932 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 2101.7564863144 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 -0.0399532861 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 2101.1396624640 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 -0.0393790232 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 2103.8508633365 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 -0.0395053438 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 2106.5473704052 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 -0.0395922480 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 2111.7099338338 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 -0.0397507898 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 2109.0773736053 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 -0.0396602068 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 2102.2738050956 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 -0.0395679829 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 2107.1008453618 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 -0.0395302359 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 2103.8889613616 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 -0.0395057561 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 2103.6122416381 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 -0.0395242499 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 2105.5696069953 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 -0.0394799751 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 2109.3617270402 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 -0.0399608141 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 2104.4588310214 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 -0.0395478191 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 2104.8445791119 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 -0.0395860555 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 2105.4538800322 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 -0.0396440715 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 2104.5270800167 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 -0.0395552722 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 2108.0652990010 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 -0.0397644119 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 2102.9918864735 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 -0.0394613242 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 2103.2412041077 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 -0.0393308579 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 2103.9784849911 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 -0.0395269407 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 2104.4940783166 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 -0.0395535295 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 2102.2512922763 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 -0.0393724720 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 2104.0151998005 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 -0.0395350759 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 2104.4558782667 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 -0.0395528450 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 2104.1551376657 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 -0.0395547251 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 2104.2211623673 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 -0.0396129046 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 2104.1712887591 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 -0.0395670541 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 2104.3061575812 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 -0.0395553566 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 2105.0155975968 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 -0.0396005249 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 2104.9126271298 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 -0.0395929012 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 2104.8814381683 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 -0.0395919043 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= 1.34D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.71D-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= 621 621 621 621 621 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69962811056 -1579.89597030335 -0.196342192786 -1580.17386521276 -0.277894909410 -1580.19695918768 -0.023093974923 -1580.20905969354 -0.012100505857 -1580.20954263843 -0.000482944893 -1580.20960600478 -0.000063366348 -1580.20961350551 -0.000007500729 -1580.20961379892 -0.000000293413 -1580.20961387200 -0.000000073079 -1580.20961387691 -0.000000004916 -1580.20961387752 -0.000000000604 -1580.20961387751 0.000000000013 -1580.20961387747 0.000000000040 -1580.20961387763 -0.000000000161 -1580.20961388 15 1.575505121254e+03 -7.978409299031e+03 2.691548324273e+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. -1.67376336e-01 2.85361871e+00 7.04312787e-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 -0.013449729 0.006489375 0.001777204 -0.011226290 -0.005036437 0.010024209 0.003826801 -0.014112498 -0.008455268 0.013289962 0.001944702 0.009509532 0.003756751 0.001326586 -0.008427396 -0.001307896 0.001370253 0.001228363 -0.003496234 -0.005997737 -0.004834216 0.008126157 -0.010924738 -0.007975841 0.000408486 0.004400552 0.004364553 -0.008265337 -0.006041439 0.006052217 0.005825353 0.007116989 0.005893475 -0.000476724 0.001185926 -0.000226562 -0.003026368 0.000650132 0.000374026 -0.001591160 0.000384194 -0.000705291 0.001174971 0.002604889 -0.004248995 -0.003938357 -0.001680001 0.003712973 0.006248015 0.005163193 0.008070519 0.000704946 0.002915162 0.002054325 -0.013045495 -0.003649652 -0.008105123 -0.005331180 0.011745561 -0.006401015 0.000274422 0.004074719 -0.003368187 0.006458584 -0.003374417 -0.000522589 0.012334861 0.000443310 0.003652148 0.001925340 -0.000142338 -0.000355401 0.000338346 0.000403953 -0.001199891 0.000281031 0.000193486 -0.001373524 -0.000234728 -0.001837412 0.000000518 -0.000238252 -0.000104654 -0.001868589 -0.000327172 -0.001516482 0.000073086 0.001372506 -0.000052905 -0.000135068 0.000571080 -0.001214074 0.000695516 -0.001418133 0.000798577 -0.000438125 0.001742226 0.000907996 -0.001355957 -0.001737563 0.001587228 0.000622376 0.000875776 -0.001352837 0.001744321 -0.000293863 0.000569991 0.000520492 -0.000753055 0.000910531 -0.000357066 0.000621923 -0.000149684 -0.000015751 0.014112498 0.004876154 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21342582841 -1580.21342945287 -0.000003624460 -1580.21342946526 -0.000000012397 -1580.21342948616 -0.000000020898 -1580.21342948798 -0.000000001815 -1580.21342948831 -0.000000000337 -1580.21342948826 0.000000000052 -1580.21342948823 0.000000000033 -1580.21342949 8 1.574845048147e+03 -7.925376651948e+03 2.665478512611e+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) PT789341.800S Mon Dec 20 17:27:13 2021 1.06031746e-01 3.35731901e+00 8.81225256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2134295 3.131E-9 7.613E-6 0.8508612,-3.3227347,2.4718734,12.7549353,10.7180389,-3.3815362 C01 [X(C15H15Cl1F3N3O1)] 0.4996436 3.1111691 1.4595804 -0.000005345 0.000002939 0.000002994 -0.000000028 0.000003945 -0.000005050 0.000003566 0.000005129 -0.000010309 0.000006668 -0.000000335 -0.000005006 0.000015827 -0.000002832 0.000015456 -0.000005820 0.000010784 0.000001499 -0.000013217 0.000010886 -0.000001265 0.000000033 -0.000001727 -0.000013206 0.000001277 -0.000013914 -0.000006023 -0.000024267 0.000022339 -0.000011533 -0.000021061 -0.000001729 -0.000009434 0.000003727 -0.000007933 0.000008890 0.000003024 -0.000013890 0.000005337 0.000014838 -0.000005308 -0.000000059 -0.000002777 -0.000000031 -0.000009454 -0.000007246 -0.000002936 -0.000008247 0.000006917 0.000003253 -0.000002684 -0.000005793 -0.000002522 0.000018996 0.000002920 0.000001720 -0.000006018 -0.000008642 -0.000004506 -0.000007913 -0.000000285 0.000012200 0.000003258 0.000010136 -0.000009136 0.000003056 0.000000518 -0.000000132 0.000005389 0.000007688 0.000000933 -0.000010342 0.000003809 -0.000008827 0.000001179 0.000001657 0.000001070 0.000006966 -0.000000726 0.000001108 0.000003186 -0.000001399 0.000000815 0.000010403 0.000008166 -0.000006093 0.000015253 -0.000001487 0.000001652 0.000003824 0.000000302 -0.000002129 -0.000002494 0.000000631 0.000004170 -0.000004420 -0.000000790 -0.000000105 0.000011840 -0.000000706 -0.000003196 0.000010038 0.000007768 -0.000000977 0.000000724 0.000001446 0.000003672 -0.000007627 -0.000000925 -0.000000067 -0.000000388 -0.000000402 0.000001709 -0.000006814 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-BELVIS23 PAULAPLA Optimization triflumizole_E CONF210 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 CONF210 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/CONF210/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 1.7625 1.3531 1.3574 1.3596 1.4214 1.4388 1.4093 1.3945 1.3818 1.2716 1.3977 1.3069 1.3892 1.5137 1.0981 1.092 1.5252 1.093 1.0989 1.4087 1.4016 1.5306 1.0952 1.0947 1.3932 1.5042 1.3891 1.0829 1.3888 1.0812 1.3608 1.0754 1.095 1.0934 1.095 1.0774 1.3903 1.0829 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 114.0473 127.5067 126.0536 106.4397 122.9525 105.8782 117.4309 115.8559 126.6857 107.9253 110.9614 112.0145 109.1897 108.8324 107.8702 113.44 104.7482 109.3485 110.2333 110.7935 107.9862 120.0127 121.3716 118.4199 111.2788 108.5427 110.0117 110.2155 109.5589 107.1398 120.772 119.716 119.5102 121.0924 118.9876 119.9185 119.2344 120.4146 120.351 105.6216 122.5035 131.844 111.2315 110.9741 111.2577 107.7509 107.7742 107.6851 111.5471 121.6017 126.8454 106.2833 106.2781 112.558 106.3053 112.4956 112.4219 119.2517 120.1599 120.5884 119.1955 119.5882 121.2161 110.5124 121.6388 127.8483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -173.7316 -54.1364 66.4838 -75.1074 164.6324 49.1102 174.9734 -6.8058 -5.0722 173.1486 179.9633 -1.8383 0.0017 178.2001 -179.7701 -0.5849 0.1922 179.3774 -175.3372 6.6595 -125.2833 59.8809 -0.298 -179.4308 0.2995 -179.4644 72.6493 -48.0606 -165.5765 -109.32 129.97 12.4542 -175.7372 -54.286 62.6487 -58.6384 62.8127 179.7475 60.8331 -177.7157 -60.781 -176.4047 4.0799 -1.4179 179.0668 175.8781 -3.6744 0.9625 -178.59 59.6765 179.625 -60.4921 -60.7938 59.1546 179.0375 -178.4462 -58.4977 61.3852 0.9466 -179.159 -179.537 0.3573 176.0185 -63.9385 56.0353 -3.503 116.54 -123.4862 -0.0432 179.8808 179.5052 -0.5708 179.834 0.0066 -0.0604 -179.8878 -0.1824 179.563 -178.1427 1.6027 179.7165 -0.4568 -0.2071 179.6196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00148 0.00228 0.00357 0.00407 0.00585 0.00620 0.00856 0.00893 0.01211 0.01465 0.01703 0.01812 0.02021 0.02036 0.02301 0.02546 0.02641 0.02685 0.02750 0.02858 0.03240 0.03613 0.03854 0.04506 0.04538 0.04723 0.04816 0.05243 0.05886 0.05961 0.06051 0.06925 0.07512 0.09954 0.10226 0.10334 0.10614 0.10766 0.11394 0.11497 0.11530 0.12041 0.12104 0.12216 0.12589 0.13727 0.13985 0.14161 0.15574 0.15914 0.17360 0.17993 0.18343 0.18730 0.19372 0.19553 0.20642 0.20910 0.22701 0.23138 0.23292 0.23346 0.23694 0.23704 0.24273 0.24871 0.25673 0.26901 0.27748 0.28898 0.29703 0.31403 0.31472 0.31674 0.32092 0.32167 0.32538 0.32866 0.33028 0.33192 0.33435 0.33849 0.34117 0.34214 0.35397 0.35992 0.36116 0.36411 0.36868 0.37276 0.37665 0.38132 0.39202 0.39322 0.39572 0.41781 0.42353 0.44576 0.45301 0.46371 0.46690 0.47676 0.49654 0.50528 0.51227 0.58105 0.76951 Angle between NR and scaled steps= 0.72 degrees. Angle between quadratic step and forces= 60.15 degrees. 1 2 3 4 0.11614221 0.01563833 0.00017798 0.00000003 0.00646565 0.00009422 0.00000099 0.00000099 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 3.33062 2.55706 2.56509 2.56920 2.68600 2.71886 2.66316 2.63522 2.61118 2.40292 2.64128 2.46967 2.62517 2.86053 2.07516 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-0.00001 0.00635 -0.00469 -0.00056 0.00085 -0.00380 0.00170 -0.00056 0.00050 -0.00008 -0.00064 0.00004 -0.00054 0.00071 -0.00119 0.00172 0.00024 -0.00003 -0.00019 -0.00013 0.00035 -0.00022 -0.00022 -0.00006 0.00028 0.00006 0.00080 -0.00086 -0.00025 0.00003 0.00058 0.00052 -0.00019 -0.00071 0.00008 -0.00007 -0.00002 -0.00007 0.00002 -0.00011 -0.00013 -0.00020 0.00047 0.00015 -0.00008 -0.00007 0.00026 -0.00032 0.00006 -0.00003 0.00011 -0.00008 0.11027 0.10924 0.10929 0.09207 0.09056 0.09126 -0.01183 -0.01350 -0.01578 -0.01745 -0.00333 -0.00320 -0.00000 0.00013 0.00348 0.00230 0.00021 -0.00097 -0.00147 0.00041 -0.00685 -0.00508 -0.00032 0.00093 0.00032 0.00014 0.01423 0.01376 0.01428 0.01236 0.01189 0.01242 0.05318 0.05368 0.05548 0.05188 0.05238 0.05418 0.05213 0.05263 0.05443 0.00301 0.00142 0.00132 -0.00027 -0.00325 -0.00265 -0.00148 -0.00088 0.01266 0.01317 0.01268 0.01256 0.01306 0.01257 0.01075 0.01125 0.01076 -0.00021 -0.00088 0.00138 0.00071 -0.00524 -0.00556 -0.00553 -0.00681 -0.00713 -0.00710 0.00052 0.00127 -0.00008 0.00066 -0.00069 -0.00078 -0.00002 -0.00012 -0.00019 0.00001 -0.00039 -0.00019 0.00054 0.00064 -0.00021 -0.00011 0.00008 -0.00010 0.00039 -0.00018 0.00006 -0.00081 0.00055 -0.00026 -0.00016 -0.00011 -0.00023 0.00014 -0.00017 0.00006 -0.00003 -0.00025 0.00024 -0.00021 0.00080 0.00014 0.00011 -0.00029 0.00053 0.00024 -0.00004 -0.00007 0.00000 0.00010 0.00006 0.00013 0.00013 -0.00008 -0.00008 -0.00005 0.00005 0.00005 -0.00000 -0.00002 0.00001 0.00473 0.00016 -0.00015 -0.00002 0.00133 -0.00009 -0.00070 0.00039 0.00025 0.00079 0.00078 -0.00069 -0.00162 0.00071 -0.00001 0.00635 -0.00469 -0.00055 0.00086 -0.00379 0.00170 -0.00056 0.00050 -0.00008 -0.00064 0.00004 -0.00055 0.00071 -0.00119 0.00173 0.00024 -0.00003 -0.00019 -0.00013 0.00035 -0.00022 -0.00022 -0.00006 0.00028 0.00006 0.00080 -0.00086 -0.00025 0.00003 0.00058 0.00052 -0.00019 -0.00071 0.00008 -0.00007 -0.00003 -0.00007 0.00002 -0.00011 -0.00013 -0.00020 0.00047 0.00015 -0.00008 -0.00007 0.00026 -0.00032 0.00006 -0.00003 0.00011 -0.00008 0.11027 0.10924 0.10929 0.09206 0.09056 0.09126 -0.01183 -0.01350 -0.01578 -0.01745 -0.00333 -0.00320 -0.00000 0.00013 0.00348 0.00230 0.00021 -0.00097 -0.00147 0.00041 -0.00685 -0.00508 -0.00032 0.00093 0.00032 0.00014 0.01423 0.01376 0.01429 0.01236 0.01189 0.01242 0.05318 0.05368 0.05547 0.05188 0.05239 0.05418 0.05213 0.05263 0.05443 0.00301 0.00142 0.00132 -0.00027 -0.00325 -0.00265 -0.00148 -0.00088 0.01266 0.01317 0.01268 0.01256 0.01306 0.01257 0.01075 0.01125 0.01076 -0.00021 -0.00088 0.00138 0.00071 -0.00524 -0.00556 -0.00553 -0.00681 -0.00713 -0.00710 0.00052 0.00127 -0.00008 0.00067 -0.00069 -0.00078 -0.00002 -0.00012 -0.00019 0.00001 -0.00039 -0.00019 0.00054 0.00064 -0.00021 -0.00011 3.33070 2.55697 2.56548 2.56902 2.68606 2.71805 2.66371 2.63496 2.61102 2.40281 2.64105 2.46981 2.62500 2.86059 2.07514 2.06329 2.88247 2.06518 2.07745 2.66229 2.64871 2.89216 2.07022 2.06891 2.63273 2.84240 2.62505 2.04655 2.62458 2.04326 2.57158 2.03209 2.06917 2.06625 2.06936 2.03603 2.62726 2.04638 2.03906 1.99524 2.22557 2.19990 1.85770 2.14725 1.84783 2.04886 2.02246 2.21133 1.88444 1.93742 1.95433 1.90410 1.90020 1.88268 1.98625 1.82351 1.90794 1.92479 1.92992 1.88641 2.09406 2.11884 2.06674 1.94154 1.89447 1.91952 1.92433 1.91098 1.87167 2.10811 2.08940 2.08566 2.11333 2.07708 2.09275 2.08082 2.10157 2.10080 1.84351 2.13889 2.30025 1.94110 1.93689 1.94240 1.88112 1.88083 1.87875 1.94694 2.12228 2.21384 1.85492 1.85492 1.96440 1.85525 1.96322 1.96260 2.08149 2.09710 2.10459 2.08061 2.08689 2.11568 1.92878 2.12311 2.23129 -2.92192 -0.83562 1.26965 -1.21881 2.96394 0.94839 3.04203 -0.13229 -0.10431 3.00456 3.13762 -0.03528 0.00003 3.11031 -3.13410 -0.00791 0.00357 3.12976 -3.06168 0.11664 -2.19346 1.04004 -0.00552 -3.13073 0.00555 -3.13211 1.28220 -0.82506 -2.87557 -1.89563 2.28030 0.22978 -3.01402 -0.89379 1.14890 -0.97155 1.14867 -3.09182 1.11387 -3.04909 -1.00640 -3.07583 0.07262 -0.02343 3.12503 3.06640 -0.06678 0.01532 -3.11786 1.05422 -3.13497 -1.04311 -1.04849 1.04550 3.13737 -3.10373 -1.00973 1.08214 0.01631 -3.12779 -3.13214 0.00695 3.06686 -1.12149 0.97247 -0.06795 2.02688 -2.16234 -0.00023 3.14078 3.13287 -0.00930 3.13801 -0.00067 -0.00108 -3.13976 -0.00338 3.13397 -3.10957 0.02778 3.13718 -0.00734 -0.00383 3.13484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.677818 0.128484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.395238e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2104.8814381683 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 -0.0395919043 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.185775 0.000000 6.064541 2.168750 0.000000 6.129323 2.170420 2.174201 0.000000 7.188168 7.000145 6.223058 5.409062 0.000000 8.122801 6.014078 4.580461 4.170801 2.999599 0.000000 5.950495 4.197575 2.947890 2.886649 3.336155 2.292173 0.000000 10.029803 7.286691 5.503239 5.532010 5.011099 2.223449 4.088569 0.000000 6.767406 5.135043 4.015424 3.435605 2.374036 1.409286 1.271571 3.576042 0.000000 6.705780 5.773760 5.138403 4.062144 1.421368 2.477524 2.491608 4.671078 1.513725 0.000000 7.689991 7.968375 7.453422 6.389361 1.438758 4.280959 4.660288 6.203795 3.698786 2.399365 0.000000 4.554778 3.676388 3.021571 2.960144 3.736990 3.612845 1.397704 5.484869 2.346049 2.939735 4.862963 0.000000 6.795950 7.899507 7.729452 6.621066 2.478328 5.366955 5.141026 7.449206 4.458471 3.098098 1.525211 4.916351 0.000000 4.020599 2.378047 2.380631 2.381380 4.999636 4.633785 2.430621 6.335290 3.454951 4.006925 6.013152 1.408748 5.901885 0.000000 4.021513 4.791010 4.316659 4.284922 3.515727 4.333148 2.440827 6.298914 3.039060 3.194970 4.464313 1.401576 4.250050 2.414208 0.000000 2.724565 2.710819 3.427035 3.474147 5.839929 5.937758 3.707525 7.701611 4.674798 4.973878 6.676106 2.435954 6.254462 1.393201 2.788982 0.000000 9.247805 7.262068 5.920622 5.286357 3.095439 1.394497 3.615782 2.259704 2.514717 2.933305 4.082584 4.848804 5.424630 5.910146 5.398657 7.175127 0.000000 7.827846 9.235023 9.200844 7.960193 3.817088 6.710409 6.651947 8.706936 5.907699 4.483002 2.522596 6.416360 1.530619 7.328311 5.714402 7.575495 6.567010 0.000000 8.740656 6.105590 4.330314 4.426491 4.315322 1.381778 2.810086 1.306893 2.487479 3.799347 5.633689 4.203319 6.707207 5.040974 5.083701 6.402117 2.223640 8.073955 0.000000 5.222900 1.353140 1.357385 1.359564 5.785427 4.695616 2.856508 6.050956 3.818484 4.591003 6.853075 2.519498 6.938004 1.504169 3.795604 2.503605 5.976132 8.346444 4.829708 0.000000 2.731126 4.969658 4.971150 4.980020 4.630778 5.703124 3.711323 7.667555 4.374182 4.346422 5.322807 2.430009 4.728214 2.789920 1.389115 2.421401 6.757171 6.029756 6.431820 4.294053 0.000000 1.762487 4.099420 4.599395 4.638762 5.671916 6.370399 4.188181 8.269545 5.029005 5.099741 6.364339 2.792304 5.724550 2.399968 2.397906 1.388835 7.524270 6.972036 6.981881 3.776878 1.390286 0.000000 10.310864 7.919466 6.354960 5.979341 4.398804 2.195048 4.454826 1.389183 3.571609 4.251568 5.382274 5.801559 6.760161 6.784455 6.455214 8.114602 1.360753 7.871896 2.152028 6.655285 7.837832 8.560498 0.000000 7.513042 6.111374 5.578909 4.188063 2.083969 2.668773 3.227054 4.657739 2.142432 1.098130 2.638472 3.802266 3.484953 4.676355 4.224500 5.680855 2.760652 4.642671 3.980734 4.999252 5.316562 5.941682 4.056178 0.000000 5.776086 5.238987 4.975411 3.775697 2.091960 3.371913 2.635348 5.585338 2.133292 1.091980 2.744349 2.542819 2.868714 3.422244 2.688416 4.184352 3.994516 4.276435 4.587862 4.187541 3.611174 4.249015 5.285746 1.770381 0.000000 8.422537 8.903898 8.233002 7.326423 2.016240 4.738940 5.341252 6.444503 4.366629 3.274174 1.092962 5.624056 2.161915 6.865657 5.111260 7.531381 4.357024 2.758365 6.017911 7.740228 5.973097 7.129135 5.535963 3.531751 3.741619 0.000000 8.334589 8.139646 7.703102 6.397561 2.079736 4.375201 5.043739 6.192846 3.956533 2.583021 1.098916 5.368831 2.173454 6.408929 5.198552 7.144969 3.964091 2.786811 5.741714 7.062244 6.083472 6.989249 5.241032 2.339135 3.003951 1.773115 0.000000 6.265558 7.908700 7.664582 6.831278 2.683752 5.563218 5.071825 7.639393 4.579529 3.451959 2.142021 4.701601 1.095233 5.743104 3.769823 5.982897 5.777126 2.168152 6.823359 6.938947 4.124600 5.264452 7.074958 4.105791 3.167025 2.495213 3.064225 0.000000 6.155270 7.076872 7.139222 5.870248 2.768457 5.306134 4.806235 7.477092 4.240450 2.853770 2.160407 4.435759 1.094694 5.228183 3.920053 5.518480 5.531732 2.159404 6.631298 6.217516 4.302889 5.094025 6.891901 3.185100 2.296613 3.067221 2.515076 1.761975 0.000000 4.876505 5.761232 5.045116 4.999851 2.854152 4.068973 2.666273 6.016206 2.920583 2.965430 3.824110 2.146695 3.763719 3.394495 1.082937 3.871870 4.966485 5.230863 4.910556 4.662902 2.145462 3.381451 6.037669 4.060549 2.733776 4.301440 4.687440 3.176993 3.713538 0.000000 2.859730 2.348489 3.647952 3.722535 6.836080 6.773743 4.580745 8.437762 5.564641 5.880309 7.635928 3.416702 7.172564 2.152924 3.870140 1.081175 8.023957 8.433739 7.149221 2.707803 3.399344 2.148321 8.915159 6.486645 5.068375 8.530336 8.034679 6.951344 6.361482 4.953031 0.000000 9.292375 7.711032 6.590319 5.707917 2.590387 2.170874 4.079524 3.316184 2.838442 2.669959 3.272497 5.129465 4.698813 6.237943 5.494384 7.405943 1.075377 5.700269 3.250736 6.451983 6.789334 7.629669 2.227209 2.337424 3.744482 3.512122 3.021677 5.174049 4.894531 4.983004 8.284908 0.000000 8.551166 10.076125 9.872933 8.758404 4.106659 7.052135 7.178560 8.923710 6.383449 5.039925 2.783992 7.037032 2.180762 8.065468 6.254349 8.355132 6.783998 1.095000 8.388109 9.115153 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4.883201 6.569219 4.231030 8.998890 9.341370 8.841610 0.000000 2.874995 6.023251 6.023794 6.036077 4.929035 6.405483 4.585563 8.380854 5.112776 4.921530 5.435080 3.409448 4.664698 3.872815 2.147995 3.402332 7.351921 5.821252 7.194720 5.376929 1.082909 2.153565 8.463555 5.915188 4.217234 5.956136 6.299746 3.879171 4.397442 2.473337 4.292925 7.288403 6.317715 5.683840 6.649785 6.986232 0.000000 11.349097 8.944019 7.390247 6.966648 5.135343 3.251154 5.526061 2.160254 4.597268 5.120118 5.946248 6.861036 7.400862 7.852121 7.466974 9.178498 2.194931 8.380705 3.175261 7.699428 8.847655 9.605282 1.079018 4.812048 6.181370 5.972806 5.707562 7.770925 7.611415 6.990483 9.977897 2.740769 8.444197 9.391782 8.283267 4.192151 9.431967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2520904 0.1688076 0.1115514 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= 1.34D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.71D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21342948835 -1580.21342948804 0.000000000307 -1580.21342949 2 1.574845048074e+03 -7.925376652948e+03 2.665478513683e+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. 11773 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= 770000000 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= 3.24D+02 8.99D+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= 4.50D+01 9.24D-01. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.60D-01 7.50D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.50D-03 5.36D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 7.02D-06 2.27D-04. 101 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.52D-08 1.31D-05. 48 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.40D-11 4.16D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.53D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 9.20D-15 Solved reduced A of dimension 722 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.713 -35.829 290.148 -0.003 -8.591 204.686 415.919 -31.067 318.440 -3.611 -12.536 239.203 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT87217.300S Mon Dec 20 18:58:16 2021 1.06031976e-01 3.35731906e+00 8.81225343e-01 3.98713210e+02 -3.58288948e+01 2.90147564e+02 -2.51731150e-03 -8.59137092e+00 2.04686019e+02 -16.9257 -4.8155 -0.0020 -0.0014 -0.0013 6.9783 12.8963 19.5826 22.3396 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 -9.9717 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-0.000000104 0.000011840 -0.000000705 -0.000003197 0.000010038 0.000007767 -0.000000977 0.000000723 0.000001434 0.000003668 -0.000007631 -0.000000925 -0.000000068 -0.000000389 -0.000000406 0.000001711 -0.000006814 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 20-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/CONF21 #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 CONF210 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 2104.8814381683 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 -0.0395919043 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.185775 0.000000 6.064541 2.168750 0.000000 6.129323 2.170420 2.174201 0.000000 7.188168 7.000145 6.223058 5.409062 0.000000 8.122801 6.014078 4.580461 4.170801 2.999599 0.000000 5.950495 4.197575 2.947890 2.886649 3.336155 2.292173 0.000000 10.029803 7.286691 5.503239 5.532010 5.011099 2.223449 4.088569 0.000000 6.767406 5.135043 4.015424 3.435605 2.374036 1.409286 1.271571 3.576042 0.000000 6.705780 5.773760 5.138403 4.062144 1.421368 2.477524 2.491608 4.671078 1.513725 0.000000 7.689991 7.968375 7.453422 6.389361 1.438758 4.280959 4.660288 6.203795 3.698786 2.399365 0.000000 4.554778 3.676388 3.021571 2.960144 3.736990 3.612845 1.397704 5.484869 2.346049 2.939735 4.862963 0.000000 6.795950 7.899507 7.729452 6.621066 2.478328 5.366955 5.141026 7.449206 4.458471 3.098098 1.525211 4.916351 0.000000 4.020599 2.378047 2.380631 2.381380 4.999636 4.633785 2.430621 6.335290 3.454951 4.006925 6.013152 1.408748 5.901885 0.000000 4.021513 4.791010 4.316659 4.284922 3.515727 4.333148 2.440827 6.298914 3.039060 3.194970 4.464313 1.401576 4.250050 2.414208 0.000000 2.724565 2.710819 3.427035 3.474147 5.839929 5.937758 3.707525 7.701611 4.674798 4.973878 6.676106 2.435954 6.254462 1.393201 2.788982 0.000000 9.247805 7.262068 5.920622 5.286357 3.095439 1.394497 3.615782 2.259704 2.514717 2.933305 4.082584 4.848804 5.424630 5.910146 5.398657 7.175127 0.000000 7.827846 9.235023 9.200844 7.960193 3.817088 6.710409 6.651947 8.706936 5.907699 4.483002 2.522596 6.416360 1.530619 7.328311 5.714402 7.575495 6.567010 0.000000 8.740656 6.105590 4.330314 4.426491 4.315322 1.381778 2.810086 1.306893 2.487479 3.799347 5.633689 4.203319 6.707207 5.040974 5.083701 6.402117 2.223640 8.073955 0.000000 5.222900 1.353140 1.357385 1.359564 5.785427 4.695616 2.856508 6.050956 3.818484 4.591003 6.853075 2.519498 6.938004 1.504169 3.795604 2.503605 5.976132 8.346444 4.829708 0.000000 2.731126 4.969658 4.971150 4.980020 4.630778 5.703124 3.711323 7.667555 4.374182 4.346422 5.322807 2.430009 4.728214 2.789920 1.389115 2.421401 6.757171 6.029756 6.431820 4.294053 0.000000 1.762487 4.099420 4.599395 4.638762 5.671916 6.370399 4.188181 8.269545 5.029005 5.099741 6.364339 2.792304 5.724550 2.399968 2.397906 1.388835 7.524270 6.972036 6.981881 3.776878 1.390286 0.000000 10.310864 7.919466 6.354960 5.979341 4.398804 2.195048 4.454826 1.389183 3.571609 4.251568 5.382274 5.801559 6.760161 6.784455 6.455214 8.114602 1.360753 7.871896 2.152028 6.655285 7.837832 8.560498 0.000000 7.513042 6.111374 5.578909 4.188063 2.083969 2.668773 3.227054 4.657739 2.142432 1.098130 2.638472 3.802266 3.484953 4.676355 4.224500 5.680855 2.760652 4.642671 3.980734 4.999252 5.316562 5.941682 4.056178 0.000000 5.776086 5.238987 4.975411 3.775697 2.091960 3.371913 2.635348 5.585338 2.133292 1.091980 2.744349 2.542819 2.868714 3.422244 2.688416 4.184352 3.994516 4.276435 4.587862 4.187541 3.611174 4.249015 5.285746 1.770381 0.000000 8.422537 8.903898 8.233002 7.326423 2.016240 4.738940 5.341252 6.444503 4.366629 3.274174 1.092962 5.624056 2.161915 6.865657 5.111260 7.531381 4.357024 2.758365 6.017911 7.740228 5.973097 7.129135 5.535963 3.531751 3.741619 0.000000 8.334589 8.139646 7.703102 6.397561 2.079736 4.375201 5.043739 6.192846 3.956533 2.583021 1.098916 5.368831 2.173454 6.408929 5.198552 7.144969 3.964091 2.786811 5.741714 7.062244 6.083472 6.989249 5.241032 2.339135 3.003951 1.773115 0.000000 6.265558 7.908700 7.664582 6.831278 2.683752 5.563218 5.071825 7.639393 4.579529 3.451959 2.142021 4.701601 1.095233 5.743104 3.769823 5.982897 5.777126 2.168152 6.823359 6.938947 4.124600 5.264452 7.074958 4.105791 3.167025 2.495213 3.064225 0.000000 6.155270 7.076872 7.139222 5.870248 2.768457 5.306134 4.806235 7.477092 4.240450 2.853770 2.160407 4.435759 1.094694 5.228183 3.920053 5.518480 5.531732 2.159404 6.631298 6.217516 4.302889 5.094025 6.891901 3.185100 2.296613 3.067221 2.515076 1.761975 0.000000 4.876505 5.761232 5.045116 4.999851 2.854152 4.068973 2.666273 6.016206 2.920583 2.965430 3.824110 2.146695 3.763719 3.394495 1.082937 3.871870 4.966485 5.230863 4.910556 4.662902 2.145462 3.381451 6.037669 4.060549 2.733776 4.301440 4.687440 3.176993 3.713538 0.000000 2.859730 2.348489 3.647952 3.722535 6.836080 6.773743 4.580745 8.437762 5.564641 5.880309 7.635928 3.416702 7.172564 2.152924 3.870140 1.081175 8.023957 8.433739 7.149221 2.707803 3.399344 2.148321 8.915159 6.486645 5.068375 8.530336 8.034679 6.951344 6.361482 4.953031 0.000000 9.292375 7.711032 6.590319 5.707917 2.590387 2.170874 4.079524 3.316184 2.838442 2.669959 3.272497 5.129465 4.698813 6.237943 5.494384 7.405943 1.075377 5.700269 3.250736 6.451983 6.789334 7.629669 2.227209 2.337424 3.744482 3.512122 3.021677 5.174049 4.894531 4.983004 8.284908 0.000000 8.551166 10.076125 9.872933 8.758404 4.106659 7.052135 7.178560 8.923710 6.383449 5.039925 2.783992 7.037032 2.180762 8.065468 6.254349 8.355132 6.783998 1.095000 8.388109 9.115153 6.623596 7.687578 8.021951 5.237066 5.002455 2.569903 3.148730 2.527887 3.077586 5.613241 9.265839 5.883644 0.000000 7.482588 9.409005 9.574405 8.340981 4.640501 7.521720 7.186491 9.593122 6.586187 5.186829 3.477443 6.749774 2.176365 7.534650 5.943384 7.582329 7.504774 1.093444 8.871807 8.632941 6.006358 6.860724 8.832042 5.416649 4.779239 3.762818 3.790298 2.512939 2.498604 5.571321 8.379892 6.686127 1.767687 0.000000 8.471797 9.429004 9.460966 8.020693 4.153637 6.838432 6.983690 8.771347 6.133652 4.639957 2.790823 6.855042 2.181115 7.700337 6.341768 8.024692 6.562606 1.095033 8.219653 8.569666 6.734727 7.570115 7.846860 4.538388 4.493508 3.123217 2.606125 3.084362 2.521938 5.929406 8.827546 5.625779 1.769233 1.766973 0.000000 8.298810 5.453733 3.499114 4.052216 4.892630 2.151815 2.597075 2.134815 2.784630 4.260661 6.276741 3.889425 7.188210 4.544390 4.889522 5.891684 3.250489 8.628566 1.077396 4.223157 6.157559 6.568298 3.205584 4.581281 4.858097 6.723861 6.473797 7.204195 7.022302 4.883201 6.569219 4.231030 8.998890 9.341370 8.841610 0.000000 2.874995 6.023251 6.023794 6.036077 4.929035 6.405483 4.585563 8.380854 5.112776 4.921530 5.435080 3.409448 4.664698 3.872815 2.147995 3.402332 7.351921 5.821252 7.194720 5.376929 1.082909 2.153565 8.463555 5.915188 4.217234 5.956136 6.299746 3.879171 4.397442 2.473337 4.292925 7.288403 6.317715 5.683840 6.649785 6.986232 0.000000 11.349097 8.944019 7.390247 6.966648 5.135343 3.251154 5.526061 2.160254 4.597268 5.120118 5.946248 6.861036 7.400862 7.852121 7.466974 9.178498 2.194931 8.380705 3.175261 7.699428 8.847655 9.605282 1.079018 4.812048 6.181370 5.972806 5.707562 7.770925 7.611415 6.990483 9.977897 2.740769 8.444197 9.391782 8.283267 4.192151 9.431967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2520904 0.1688076 0.1115514 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= 1.34D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.71D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21342948826 -1580.21342949 1 1.574845048051e+03 -7.925376651675e+03 2.665478512433e+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. PT809.500S Mon Dec 20 18:59:13 2021 GINC-BELVIS23 PAULAPLA 20-Dec-2021 0 Wavefunction triflumizole_E CONF210 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2134295 RMSD=1.205e-09 Dipole=0.4996439,3.1111689,1.4595803 Quadrupole=0.8508651,-3.3227356,2.4718705,12.7549307,10.7180375,-3.3815347 PG=C01[X(C15H15Cl1F3N3O1)] 0 -4.7466998466 1.990675417 0.0418163092 0 -2.8732308617 -2.7190029685 1.1378592699 0 -1.51898796 -3.1138966407 -0.5094296072 0 -0.7373038702 -2.4406486419 1.4044297104 0 2.4331625788 1.6755871488 -0.099795942 0 2.662705633 -1.2543879172 -0.6999228195 0 0.4003234974 -0.8891364922 -0.7476295129 0 3.8616632896 -2.8741619305 -1.6393678236 0 1.531706894 -0.5108003863 -0.3074874682 0 1.7949101516 0.6417655355 0.6378582573 0 2.8734632307 2.7840026443 0.7049241815 0 -0.7825381057 -0.1834473069 -0.5101066167 0 1.7368888184 3.6957212398 1.1557408411 0 -1.8868440764 -0.8351792306 0.0732664389 0 -0.9395162874 1.1422662132 -0.9370205178 0 -3.0971837143 -0.1679078625 0.248870813 0 4.0006581062 -0.9737829835 -0.4246660916 0 2.2692380315 4.9120646955 1.9172576775 0 2.6522687379 -2.4197184036 -1.4423551274 0 -1.7569684778 -2.2648061618 0.5225126293 0 -2.1463584962 1.8104296155 -0.7735266288 0 -3.2137242788 1.1489287047 -0.1768329289 0 4.7129153082 -1.9745352897 -1.0101854831 0 2.4335131173 0.2947818107 1.4610703183 0 0.8455907877 0.9704641144 1.0658422523 0 3.5679935963 3.3339831457 0.0648346298 0 3.4361753576 2.4053386626 1.5695541577 0 1.1773065291 4.0181751986 0.2711921404 0 1.0412286536 3.1401959854 1.7927673971 0 -0.1034900724 1.6445350416 -1.4076989743 0 -3.9368934922 -0.6694626037 0.7095985928 0 4.3073248579 -0.0989892071 0.1204266136 0 2.9481719157 5.5038342258 1.2944556596 0 1.4510349671 5.5654617904 2.2322732714 0 2.817800338 4.6093252602 2.8153251032 0 1.7315477655 -2.8653637421 -1.7806671869 0 -2.250354326 2.8353730626 -1.107243528 0 5.7839685048 -2.1047310661 -1.0233990744 Gaussian 16 20-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/CONF21 #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 CONF210 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 2104.8814381683 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 -0.0395919043 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.185775 0.000000 6.064541 2.168750 0.000000 6.129323 2.170420 2.174201 0.000000 7.188168 7.000145 6.223058 5.409062 0.000000 8.122801 6.014078 4.580461 4.170801 2.999599 0.000000 5.950495 4.197575 2.947890 2.886649 3.336155 2.292173 0.000000 10.029803 7.286691 5.503239 5.532010 5.011099 2.223449 4.088569 0.000000 6.767406 5.135043 4.015424 3.435605 2.374036 1.409286 1.271571 3.576042 0.000000 6.705780 5.773760 5.138403 4.062144 1.421368 2.477524 2.491608 4.671078 1.513725 0.000000 7.689991 7.968375 7.453422 6.389361 1.438758 4.280959 4.660288 6.203795 3.698786 2.399365 0.000000 4.554778 3.676388 3.021571 2.960144 3.736990 3.612845 1.397704 5.484869 2.346049 2.939735 4.862963 0.000000 6.795950 7.899507 7.729452 6.621066 2.478328 5.366955 5.141026 7.449206 4.458471 3.098098 1.525211 4.916351 0.000000 4.020599 2.378047 2.380631 2.381380 4.999636 4.633785 2.430621 6.335290 3.454951 4.006925 6.013152 1.408748 5.901885 0.000000 4.021513 4.791010 4.316659 4.284922 3.515727 4.333148 2.440827 6.298914 3.039060 3.194970 4.464313 1.401576 4.250050 2.414208 0.000000 2.724565 2.710819 3.427035 3.474147 5.839929 5.937758 3.707525 7.701611 4.674798 4.973878 6.676106 2.435954 6.254462 1.393201 2.788982 0.000000 9.247805 7.262068 5.920622 5.286357 3.095439 1.394497 3.615782 2.259704 2.514717 2.933305 4.082584 4.848804 5.424630 5.910146 5.398657 7.175127 0.000000 7.827846 9.235023 9.200844 7.960193 3.817088 6.710409 6.651947 8.706936 5.907699 4.483002 2.522596 6.416360 1.530619 7.328311 5.714402 7.575495 6.567010 0.000000 8.740656 6.105590 4.330314 4.426491 4.315322 1.381778 2.810086 1.306893 2.487479 3.799347 5.633689 4.203319 6.707207 5.040974 5.083701 6.402117 2.223640 8.073955 0.000000 5.222900 1.353140 1.357385 1.359564 5.785427 4.695616 2.856508 6.050956 3.818484 4.591003 6.853075 2.519498 6.938004 1.504169 3.795604 2.503605 5.976132 8.346444 4.829708 0.000000 2.731126 4.969658 4.971150 4.980020 4.630778 5.703124 3.711323 7.667555 4.374182 4.346422 5.322807 2.430009 4.728214 2.789920 1.389115 2.421401 6.757171 6.029756 6.431820 4.294053 0.000000 1.762487 4.099420 4.599395 4.638762 5.671916 6.370399 4.188181 8.269545 5.029005 5.099741 6.364339 2.792304 5.724550 2.399968 2.397906 1.388835 7.524270 6.972036 6.981881 3.776878 1.390286 0.000000 10.310864 7.919466 6.354960 5.979341 4.398804 2.195048 4.454826 1.389183 3.571609 4.251568 5.382274 5.801559 6.760161 6.784455 6.455214 8.114602 1.360753 7.871896 2.152028 6.655285 7.837832 8.560498 0.000000 7.513042 6.111374 5.578909 4.188063 2.083969 2.668773 3.227054 4.657739 2.142432 1.098130 2.638472 3.802266 3.484953 4.676355 4.224500 5.680855 2.760652 4.642671 3.980734 4.999252 5.316562 5.941682 4.056178 0.000000 5.776086 5.238987 4.975411 3.775697 2.091960 3.371913 2.635348 5.585338 2.133292 1.091980 2.744349 2.542819 2.868714 3.422244 2.688416 4.184352 3.994516 4.276435 4.587862 4.187541 3.611174 4.249015 5.285746 1.770381 0.000000 8.422537 8.903898 8.233002 7.326423 2.016240 4.738940 5.341252 6.444503 4.366629 3.274174 1.092962 5.624056 2.161915 6.865657 5.111260 7.531381 4.357024 2.758365 6.017911 7.740228 5.973097 7.129135 5.535963 3.531751 3.741619 0.000000 8.334589 8.139646 7.703102 6.397561 2.079736 4.375201 5.043739 6.192846 3.956533 2.583021 1.098916 5.368831 2.173454 6.408929 5.198552 7.144969 3.964091 2.786811 5.741714 7.062244 6.083472 6.989249 5.241032 2.339135 3.003951 1.773115 0.000000 6.265558 7.908700 7.664582 6.831278 2.683752 5.563218 5.071825 7.639393 4.579529 3.451959 2.142021 4.701601 1.095233 5.743104 3.769823 5.982897 5.777126 2.168152 6.823359 6.938947 4.124600 5.264452 7.074958 4.105791 3.167025 2.495213 3.064225 0.000000 6.155270 7.076872 7.139222 5.870248 2.768457 5.306134 4.806235 7.477092 4.240450 2.853770 2.160407 4.435759 1.094694 5.228183 3.920053 5.518480 5.531732 2.159404 6.631298 6.217516 4.302889 5.094025 6.891901 3.185100 2.296613 3.067221 2.515076 1.761975 0.000000 4.876505 5.761232 5.045116 4.999851 2.854152 4.068973 2.666273 6.016206 2.920583 2.965430 3.824110 2.146695 3.763719 3.394495 1.082937 3.871870 4.966485 5.230863 4.910556 4.662902 2.145462 3.381451 6.037669 4.060549 2.733776 4.301440 4.687440 3.176993 3.713538 0.000000 2.859730 2.348489 3.647952 3.722535 6.836080 6.773743 4.580745 8.437762 5.564641 5.880309 7.635928 3.416702 7.172564 2.152924 3.870140 1.081175 8.023957 8.433739 7.149221 2.707803 3.399344 2.148321 8.915159 6.486645 5.068375 8.530336 8.034679 6.951344 6.361482 4.953031 0.000000 9.292375 7.711032 6.590319 5.707917 2.590387 2.170874 4.079524 3.316184 2.838442 2.669959 3.272497 5.129465 4.698813 6.237943 5.494384 7.405943 1.075377 5.700269 3.250736 6.451983 6.789334 7.629669 2.227209 2.337424 3.744482 3.512122 3.021677 5.174049 4.894531 4.983004 8.284908 0.000000 8.551166 10.076125 9.872933 8.758404 4.106659 7.052135 7.178560 8.923710 6.383449 5.039925 2.783992 7.037032 2.180762 8.065468 6.254349 8.355132 6.783998 1.095000 8.388109 9.115153 6.623596 7.687578 8.021951 5.237066 5.002455 2.569903 3.148730 2.527887 3.077586 5.613241 9.265839 5.883644 0.000000 7.482588 9.409005 9.574405 8.340981 4.640501 7.521720 7.186491 9.593122 6.586187 5.186829 3.477443 6.749774 2.176365 7.534650 5.943384 7.582329 7.504774 1.093444 8.871807 8.632941 6.006358 6.860724 8.832042 5.416649 4.779239 3.762818 3.790298 2.512939 2.498604 5.571321 8.379892 6.686127 1.767687 0.000000 8.471797 9.429004 9.460966 8.020693 4.153637 6.838432 6.983690 8.771347 6.133652 4.639957 2.790823 6.855042 2.181115 7.700337 6.341768 8.024692 6.562606 1.095033 8.219653 8.569666 6.734727 7.570115 7.846860 4.538388 4.493508 3.123217 2.606125 3.084362 2.521938 5.929406 8.827546 5.625779 1.769233 1.766973 0.000000 8.298810 5.453733 3.499114 4.052216 4.892630 2.151815 2.597075 2.134815 2.784630 4.260661 6.276741 3.889425 7.188210 4.544390 4.889522 5.891684 3.250489 8.628566 1.077396 4.223157 6.157559 6.568298 3.205584 4.581281 4.858097 6.723861 6.473797 7.204195 7.022302 4.883201 6.569219 4.231030 8.998890 9.341370 8.841610 0.000000 2.874995 6.023251 6.023794 6.036077 4.929035 6.405483 4.585563 8.380854 5.112776 4.921530 5.435080 3.409448 4.664698 3.872815 2.147995 3.402332 7.351921 5.821252 7.194720 5.376929 1.082909 2.153565 8.463555 5.915188 4.217234 5.956136 6.299746 3.879171 4.397442 2.473337 4.292925 7.288403 6.317715 5.683840 6.649785 6.986232 0.000000 11.349097 8.944019 7.390247 6.966648 5.135343 3.251154 5.526061 2.160254 4.597268 5.120118 5.946248 6.861036 7.400862 7.852121 7.466974 9.178498 2.194931 8.380705 3.175261 7.699428 8.847655 9.605282 1.079018 4.812048 6.181370 5.972806 5.707562 7.770925 7.611415 6.990483 9.977897 2.740769 8.444197 9.391782 8.283267 4.192151 9.431967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2520904 0.1688076 0.1115514 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= 1.34D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 6.71D-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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21342948825 -1580.21342949 1 1.574845048051e+03 -7.925376651675e+03 2.665478512433e+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 3.8887 318.83 0.2557 0.000 88 90 -0.15038 89 90 0.67209 -1580.07052109 2 Singlet-A 4.2078 294.66 0.0145 0.000 88 90 0.67474 89 90 0.16965 3 Singlet-A 4.6101 268.94 0.0291 0.000 86 90 0.23590 86 92 0.14143 88 91 -0.20741 89 91 0.60994 4 Singlet-A 4.7177 262.81 0.0359 0.000 87 90 0.69546 5 Singlet-A 5.0573 245.16 0.0108 0.000 86 90 -0.12438 88 91 0.62477 89 91 0.27885 6 Singlet-A 5.1101 242.63 0.2739 0.000 84 90 0.23265 85 90 0.59804 89 92 -0.20652 7 Singlet-A 5.2320 236.97 0.1950 0.000 84 90 0.46751 86 90 0.16573 89 92 0.46366 8 Singlet-A 5.3234 232.90 0.1614 0.000 83 90 -0.10522 84 90 -0.28223 85 90 0.15369 86 90 0.55707 88 91 0.15441 89 91 -0.13819 9 Singlet-A 5.4169 228.88 0.0188 0.000 83 90 -0.15390 84 90 -0.26729 85 90 0.20426 86 90 -0.24491 86 91 -0.10868 88 92 0.26018 89 92 0.44109 10 Singlet-A 5.5462 223.55 0.0451 0.000 83 90 0.16305 84 90 0.10049 85 90 -0.12553 86 90 0.11650 86 91 0.12853 87 91 0.10870 88 92 0.61122 PT35323.300S Mon Dec 20 19:36:11 2021 GINC-BELVIS23 PAULAPLA 20-Dec-2021 0 Electronic spectrum triflumizole_E CONF210 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2134295 RMSD=3.643e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.7466998466 1.990675417 0.0418163092 0 -2.8732308617 -2.7190029685 1.1378592699 0 -1.51898796 -3.1138966407 -0.5094296072 0 -0.7373038702 -2.4406486419 1.4044297104 0 2.4331625788 1.6755871488 -0.099795942 0 2.662705633 -1.2543879172 -0.6999228195 0 0.4003234974 -0.8891364922 -0.7476295129 0 3.8616632896 -2.8741619305 -1.6393678236 0 1.531706894 -0.5108003863 -0.3074874682 0 1.7949101516 0.6417655355 0.6378582573 0 2.8734632307 2.7840026443 0.7049241815 0 -0.7825381057 -0.1834473069 -0.5101066167 0 1.7368888184 3.6957212398 1.1557408411 0 -1.8868440764 -0.8351792306 0.0732664389 0 -0.9395162874 1.1422662132 -0.9370205178 0 -3.0971837143 -0.1679078625 0.248870813 0 4.0006581062 -0.9737829835 -0.4246660916 0 2.2692380315 4.9120646955 1.9172576775 0 2.6522687379 -2.4197184036 -1.4423551274 0 -1.7569684778 -2.2648061618 0.5225126293 0 -2.1463584962 1.8104296155 -0.7735266288 0 -3.2137242788 1.1489287047 -0.1768329289 0 4.7129153082 -1.9745352897 -1.0101854831 0 2.4335131173 0.2947818107 1.4610703183 0 0.8455907877 0.9704641144 1.0658422523 0 3.5679935963 3.3339831457 0.0648346298 0 3.4361753576 2.4053386626 1.5695541577 0 1.1773065291 4.0181751986 0.2711921404 0 1.0412286536 3.1401959854 1.7927673971 0 -0.1034900724 1.6445350416 -1.4076989743 0 -3.9368934922 -0.6694626037 0.7095985928 0 4.3073248579 -0.0989892071 0.1204266136 0 2.9481719157 5.5038342258 1.2944556596 0 1.4510349671 5.5654617904 2.2322732714 0 2.817800338 4.6093252602 2.8153251032 0 1.7315477655 -2.8653637421 -1.7806671869 0 -2.250354326 2.8353730626 -1.107243528 0 5.7839685048 -2.1047310661 -1.0233990744 Gaussian 16 20-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/CONF21 #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 CONF210 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 2104.8814381683 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 -0.0395919043 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.185775 0.000000 6.064541 2.168750 0.000000 6.129323 2.170420 2.174201 0.000000 7.188168 7.000145 6.223058 5.409062 0.000000 8.122801 6.014078 4.580461 4.170801 2.999599 0.000000 5.950495 4.197575 2.947890 2.886649 3.336155 2.292173 0.000000 10.029803 7.286691 5.503239 5.532010 5.011099 2.223449 4.088569 0.000000 6.767406 5.135043 4.015424 3.435605 2.374036 1.409286 1.271571 3.576042 0.000000 6.705780 5.773760 5.138403 4.062144 1.421368 2.477524 2.491608 4.671078 1.513725 0.000000 7.689991 7.968375 7.453422 6.389361 1.438758 4.280959 4.660288 6.203795 3.698786 2.399365 0.000000 4.554778 3.676388 3.021571 2.960144 3.736990 3.612845 1.397704 5.484869 2.346049 2.939735 4.862963 0.000000 6.795950 7.899507 7.729452 6.621066 2.478328 5.366955 5.141026 7.449206 4.458471 3.098098 1.525211 4.916351 0.000000 4.020599 2.378047 2.380631 2.381380 4.999636 4.633785 2.430621 6.335290 3.454951 4.006925 6.013152 1.408748 5.901885 0.000000 4.021513 4.791010 4.316659 4.284922 3.515727 4.333148 2.440827 6.298914 3.039060 3.194970 4.464313 1.401576 4.250050 2.414208 0.000000 2.724565 2.710819 3.427035 3.474147 5.839929 5.937758 3.707525 7.701611 4.674798 4.973878 6.676106 2.435954 6.254462 1.393201 2.788982 0.000000 9.247805 7.262068 5.920622 5.286357 3.095439 1.394497 3.615782 2.259704 2.514717 2.933305 4.082584 4.848804 5.424630 5.910146 5.398657 7.175127 0.000000 7.827846 9.235023 9.200844 7.960193 3.817088 6.710409 6.651947 8.706936 5.907699 4.483002 2.522596 6.416360 1.530619 7.328311 5.714402 7.575495 6.567010 0.000000 8.740656 6.105590 4.330314 4.426491 4.315322 1.381778 2.810086 1.306893 2.487479 3.799347 5.633689 4.203319 6.707207 5.040974 5.083701 6.402117 2.223640 8.073955 0.000000 5.222900 1.353140 1.357385 1.359564 5.785427 4.695616 2.856508 6.050956 3.818484 4.591003 6.853075 2.519498 6.938004 1.504169 3.795604 2.503605 5.976132 8.346444 4.829708 0.000000 2.731126 4.969658 4.971150 4.980020 4.630778 5.703124 3.711323 7.667555 4.374182 4.346422 5.322807 2.430009 4.728214 2.789920 1.389115 2.421401 6.757171 6.029756 6.431820 4.294053 0.000000 1.762487 4.099420 4.599395 4.638762 5.671916 6.370399 4.188181 8.269545 5.029005 5.099741 6.364339 2.792304 5.724550 2.399968 2.397906 1.388835 7.524270 6.972036 6.981881 3.776878 1.390286 0.000000 10.310864 7.919466 6.354960 5.979341 4.398804 2.195048 4.454826 1.389183 3.571609 4.251568 5.382274 5.801559 6.760161 6.784455 6.455214 8.114602 1.360753 7.871896 2.152028 6.655285 7.837832 8.560498 0.000000 7.513042 6.111374 5.578909 4.188063 2.083969 2.668773 3.227054 4.657739 2.142432 1.098130 2.638472 3.802266 3.484953 4.676355 4.224500 5.680855 2.760652 4.642671 3.980734 4.999252 5.316562 5.941682 4.056178 0.000000 5.776086 5.238987 4.975411 3.775697 2.091960 3.371913 2.635348 5.585338 2.133292 1.091980 2.744349 2.542819 2.868714 3.422244 2.688416 4.184352 3.994516 4.276435 4.587862 4.187541 3.611174 4.249015 5.285746 1.770381 0.000000 8.422537 8.903898 8.233002 7.326423 2.016240 4.738940 5.341252 6.444503 4.366629 3.274174 1.092962 5.624056 2.161915 6.865657 5.111260 7.531381 4.357024 2.758365 6.017911 7.740228 5.973097 7.129135 5.535963 3.531751 3.741619 0.000000 8.334589 8.139646 7.703102 6.397561 2.079736 4.375201 5.043739 6.192846 3.956533 2.583021 1.098916 5.368831 2.173454 6.408929 5.198552 7.144969 3.964091 2.786811 5.741714 7.062244 6.083472 6.989249 5.241032 2.339135 3.003951 1.773115 0.000000 6.265558 7.908700 7.664582 6.831278 2.683752 5.563218 5.071825 7.639393 4.579529 3.451959 2.142021 4.701601 1.095233 5.743104 3.769823 5.982897 5.777126 2.168152 6.823359 6.938947 4.124600 5.264452 7.074958 4.105791 3.167025 2.495213 3.064225 0.000000 6.155270 7.076872 7.139222 5.870248 2.768457 5.306134 4.806235 7.477092 4.240450 2.853770 2.160407 4.435759 1.094694 5.228183 3.920053 5.518480 5.531732 2.159404 6.631298 6.217516 4.302889 5.094025 6.891901 3.185100 2.296613 3.067221 2.515076 1.761975 0.000000 4.876505 5.761232 5.045116 4.999851 2.854152 4.068973 2.666273 6.016206 2.920583 2.965430 3.824110 2.146695 3.763719 3.394495 1.082937 3.871870 4.966485 5.230863 4.910556 4.662902 2.145462 3.381451 6.037669 4.060549 2.733776 4.301440 4.687440 3.176993 3.713538 0.000000 2.859730 2.348489 3.647952 3.722535 6.836080 6.773743 4.580745 8.437762 5.564641 5.880309 7.635928 3.416702 7.172564 2.152924 3.870140 1.081175 8.023957 8.433739 7.149221 2.707803 3.399344 2.148321 8.915159 6.486645 5.068375 8.530336 8.034679 6.951344 6.361482 4.953031 0.000000 9.292375 7.711032 6.590319 5.707917 2.590387 2.170874 4.079524 3.316184 2.838442 2.669959 3.272497 5.129465 4.698813 6.237943 5.494384 7.405943 1.075377 5.700269 3.250736 6.451983 6.789334 7.629669 2.227209 2.337424 3.744482 3.512122 3.021677 5.174049 4.894531 4.983004 8.284908 0.000000 8.551166 10.076125 9.872933 8.758404 4.106659 7.052135 7.178560 8.923710 6.383449 5.039925 2.783992 7.037032 2.180762 8.065468 6.254349 8.355132 6.783998 1.095000 8.388109 9.115153 6.623596 7.687578 8.021951 5.237066 5.002455 2.569903 3.148730 2.527887 3.077586 5.613241 9.265839 5.883644 0.000000 7.482588 9.409005 9.574405 8.340981 4.640501 7.521720 7.186491 9.593122 6.586187 5.186829 3.477443 6.749774 2.176365 7.534650 5.943384 7.582329 7.504774 1.093444 8.871807 8.632941 6.006358 6.860724 8.832042 5.416649 4.779239 3.762818 3.790298 2.512939 2.498604 5.571321 8.379892 6.686127 1.767687 0.000000 8.471797 9.429004 9.460966 8.020693 4.153637 6.838432 6.983690 8.771347 6.133652 4.639957 2.790823 6.855042 2.181115 7.700337 6.341768 8.024692 6.562606 1.095033 8.219653 8.569666 6.734727 7.570115 7.846860 4.538388 4.493508 3.123217 2.606125 3.084362 2.521938 5.929406 8.827546 5.625779 1.769233 1.766973 0.000000 8.298810 5.453733 3.499114 4.052216 4.892630 2.151815 2.597075 2.134815 2.784630 4.260661 6.276741 3.889425 7.188210 4.544390 4.889522 5.891684 3.250489 8.628566 1.077396 4.223157 6.157559 6.568298 3.205584 4.581281 4.858097 6.723861 6.473797 7.204195 7.022302 4.883201 6.569219 4.231030 8.998890 9.341370 8.841610 0.000000 2.874995 6.023251 6.023794 6.036077 4.929035 6.405483 4.585563 8.380854 5.112776 4.921530 5.435080 3.409448 4.664698 3.872815 2.147995 3.402332 7.351921 5.821252 7.194720 5.376929 1.082909 2.153565 8.463555 5.915188 4.217234 5.956136 6.299746 3.879171 4.397442 2.473337 4.292925 7.288403 6.317715 5.683840 6.649785 6.986232 0.000000 11.349097 8.944019 7.390247 6.966648 5.135343 3.251154 5.526061 2.160254 4.597268 5.120118 5.946248 6.861036 7.400862 7.852121 7.466974 9.178498 2.194931 8.380705 3.175261 7.699428 8.847655 9.605282 1.079018 4.812048 6.181370 5.972806 5.707562 7.770925 7.611415 6.990483 9.977897 2.740769 8.444197 9.391782 8.283267 4.192151 9.431967 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2520904 0.1688076 0.1115514 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= 1.15D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.14D-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= 1158 1158 1158 1158 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21767317088 -1580.29357491622 -0.075901745342 -1580.29353903973 0.000035876489 -1580.29416571577 -0.000626676036 -1580.29420481128 -0.000039095517 -1580.29420809093 -0.000003279644 -1580.29420915191 -0.000001060983 -1580.29420919394 -0.000000042030 -1580.29420920243 -0.000000008494 -1580.29420920280 -0.000000000364 -1580.29420920290 -0.000000000102 -1580.29420920282 0.000000000079 -1580.29420920 12 1.574459382440e+03 -7.925556621631e+03 2.665963368286e+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. PT35338.300S Mon Dec 20 20:13:06 2021 GINC-BELVIS23 PAULAPLA 20-Dec-2021 0 Single Point triflumizole_E CONF210 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2942092 RMSD=3.321e-09 Dipole=0.5341191,3.0127781,1.4012269 Quadrupole=0.4940446,-3.1273047,2.63326,12.7042085,10.4270334,-3.365126 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.7466998466 1.990675417 0.0418163092 0 -2.8732308617 -2.7190029685 1.1378592699 0 -1.51898796 -3.1138966407 -0.5094296072 0 -0.7373038702 -2.4406486419 1.4044297104 0 2.4331625788 1.6755871488 -0.099795942 0 2.662705633 -1.2543879172 -0.6999228195 0 0.4003234974 -0.8891364922 -0.7476295129 0 3.8616632896 -2.8741619305 -1.6393678236 0 1.531706894 -0.5108003863 -0.3074874682 0 1.7949101516 0.6417655355 0.6378582573 0 2.8734632307 2.7840026443 0.7049241815 0 -0.7825381057 -0.1834473069 -0.5101066167 0 1.7368888184 3.6957212398 1.1557408411 0 -1.8868440764 -0.8351792306 0.0732664389 0 -0.9395162874 1.1422662132 -0.9370205178 0 -3.0971837143 -0.1679078625 0.248870813 0 4.0006581062 -0.9737829835 -0.4246660916 0 2.2692380315 4.9120646955 1.9172576775 0 2.6522687379 -2.4197184036 -1.4423551274 0 -1.7569684778 -2.2648061618 0.5225126293 0 -2.1463584962 1.8104296155 -0.7735266288 0 -3.2137242788 1.1489287047 -0.1768329289 0 4.7129153082 -1.9745352897 -1.0101854831 0 2.4335131173 0.2947818107 1.4610703183 0 0.8455907877 0.9704641144 1.0658422523 0 3.5679935963 3.3339831457 0.0648346298 0 3.4361753576 2.4053386626 1.5695541577 0 1.1773065291 4.0181751986 0.2711921404 0 1.0412286536 3.1401959854 1.7927673971 0 -0.1034900724 1.6445350416 -1.4076989743 0 -3.9368934922 -0.6694626037 0.7095985928 0 4.3073248579 -0.0989892071 0.1204266136 0 2.9481719157 5.5038342258 1.2944556596 0 1.4510349671 5.5654617904 2.2322732714 0 2.817800338 4.6093252602 2.8153251032 0 1.7315477655 -2.8653637421 -1.7806671869 0 -2.250354326 2.8353730626 -1.107243528 0 5.7839685048 -2.1047310661 -1.0233990744