Gaussian 16 GINC-PIMPOLLAR PAULAPLA Optimization triflumizole_E CONF242 octanol EM64L-G16RevC.01 22-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-2985506/Gau-5384.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2985506/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF242/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 CONF242 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 1.7296 1.3439 1.3346 1.3364 1.3975 1.4156 1.3962 1.3821 1.3698 1.2612 1.3891 1.2947 1.3744 1.5064 1.0999 1.0957 1.5124 1.0986 1.0991 1.3999 1.3926 1.5211 1.093 1.0937 1.388 1.4976 1.3829 1.0819 1.3833 1.0809 1.3543 1.0746 1.0921 1.0907 1.0902 1.0775 1.3849 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 38 112.6074 128.3187 125.1787 106.4633 123.1885 105.8637 117.2195 116.2661 126.494 108.3973 111.9358 111.6645 108.6447 109.4887 106.6504 109.4082 110.0982 110.126 109.9549 110.2752 106.9519 121.2089 119.8148 118.8049 113.9256 106.9415 109.4177 109.7802 110.2349 106.2093 120.4024 119.4138 120.1795 120.9348 119.3992 119.6608 119.5971 120.84 119.5629 105.4155 123.7127 130.8717 111.3399 110.8183 112.0099 107.405 107.7269 107.3232 111.6788 121.9028 126.4184 106.6292 106.7128 111.5097 106.9649 112.3644 112.2855 119.4488 119.7917 120.7596 119.3888 119.7999 120.811 110.5786 121.8936 127.5277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -173.2427 -53.4304 66.0645 176.8665 55.9211 -61.7736 -175.0807 3.3824 2.3243 -179.2126 177.7719 -2.3045 -0.0165 179.9071 -177.9116 2.0188 -0.0344 179.896 -177.6269 4.0875 -99.0105 85.8056 0.0694 -179.8572 -0.0805 179.976 60.3718 -61.4794 -177.5952 -121.3283 116.8205 0.7047 60.969 -177.5529 -62.9209 -177.9985 -56.5205 58.1115 -60.3006 61.1774 175.8094 -175.6073 5.1436 -0.3758 -179.6249 175.5278 -3.6363 0.2283 -178.9358 56.6732 176.1534 -64.025 -63.2168 56.2634 176.085 -179.8791 -60.3988 59.4227 0.3579 -179.6365 179.6012 -0.3932 60.4617 -179.8837 -59.2457 -118.789 0.8656 121.5035 -0.063 179.9487 179.099 -0.8893 179.6203 -0.189 -0.3853 179.8055 0.0593 179.9988 -179.8566 0.0829 -179.767 0.0415 0.2212 -179.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2129.0067683604 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= 1.46D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.11D-07 NBFU= 602 Berny optimization. local minimum Step number 52 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00249 0.00351 0.00430 0.00542 0.00620 0.00737 0.00950 0.01451 0.01732 0.01811 0.02139 0.02176 0.02238 0.02255 0.02294 0.02305 0.02346 0.02415 0.02465 0.02470 0.03048 0.03632 0.04296 0.04631 0.04796 0.04947 0.05541 0.05561 0.05597 0.05732 0.07367 0.07524 0.08614 0.10615 0.11316 0.11394 0.12279 0.12909 0.13505 0.13835 0.15025 0.15424 0.15888 0.15922 0.15972 0.16005 0.16024 0.16118 0.16197 0.19748 0.20882 0.21544 0.22415 0.22570 0.22764 0.23378 0.23715 0.24095 0.24202 0.24889 0.24930 0.25025 0.25769 0.26255 0.27673 0.29475 0.29841 0.30523 0.31357 0.31942 0.32823 0.33594 0.33645 0.33794 0.34094 0.34300 0.34488 0.34526 0.34654 0.34778 0.34874 0.35816 0.35844 0.36018 0.36210 0.36308 0.36881 0.38400 0.40938 0.43160 0.44252 0.44871 0.45245 0.45500 0.46816 0.47276 0.47592 0.48258 0.48560 0.49399 0.50132 0.52340 0.53341 0.55249 0.59683 0.67009 0.82147 -9.71890188e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 3.33047 2.56938 2.55719 2.56458 2.68130 2.71388 2.66237 2.63467 2.61045 2.40309 2.64091 2.46999 2.62494 2.86024 2.07457 2.06851 2.86921 2.07594 2.07779 2.66218 2.64919 2.89190 2.07056 2.07059 2.63225 2.84243 2.62533 2.04665 2.62466 2.04311 2.57187 2.03300 2.07013 2.06710 2.06564 2.03602 2.62721 2.04634 2.03903 1.96628 2.22217 2.20234 1.85856 2.14421 1.84812 2.05009 2.02170 2.21118 1.88275 1.94329 1.93882 1.91545 1.90307 1.88029 1.89621 1.90661 1.90435 1.93865 1.93087 1.88681 2.09341 2.11953 2.06678 1.97746 1.87379 1.89964 1.92099 1.92400 1.86388 2.10788 2.09004 2.08521 2.11335 2.07648 2.09333 2.08123 2.10077 2.10117 1.84300 2.13753 2.30203 1.93706 1.93614 1.94201 1.88174 1.88387 1.88058 1.94633 2.12202 2.21471 1.85509 1.85551 1.96141 1.85527 1.96389 1.96422 2.08123 2.09726 2.10469 2.08012 2.08741 2.11566 1.92873 2.12286 2.23159 3.08715 -1.09337 1.00233 -3.06225 1.10358 -0.95573 2.98134 -0.18105 -0.14229 2.97850 -3.12668 -0.01899 -0.00020 3.10748 3.13171 -0.02570 0.00501 3.13079 -3.05903 0.10591 -2.21545 1.01702 -0.00753 -3.13227 0.00741 -3.13020 1.35265 -0.76741 -2.82320 -1.81196 2.35117 0.29538 1.09689 -3.06160 -1.05018 -3.08870 -0.96401 1.04741 -0.99317 1.13152 -3.14024 -3.07806 0.07463 -0.02461 3.12807 3.06809 -0.06704 0.01602 -3.11911 1.00338 3.09497 -1.09481 -1.09468 0.99691 3.09032 3.13695 -1.05465 1.03876 0.01719 -3.12697 -3.13546 0.00357 0.98263 3.07603 -1.11153 -2.14801 -0.05462 2.04101 -0.00015 3.14011 3.13492 -0.00801 3.13833 -0.00074 -0.00070 -3.13977 -0.00436 3.13294 -3.10751 0.02978 3.13638 -0.00774 -0.00387 3.13518 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00020 0.00021 0.00020 -0.00009 -0.00010 -0.00010 0.00006 0.00006 0.00000 0.00001 -0.00002 -0.00007 0.00002 -0.00002 0.00002 0.00005 -0.00002 0.00000 -0.00001 -0.00002 -0.00019 -0.00014 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00001 -0.00001 -0.00004 -0.00003 -0.00004 0.00003 0.00002 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00001 -0.00000 -0.00001 -0.00002 3.33045 2.56936 2.55720 2.56460 2.68129 2.71387 2.66238 2.63467 2.61045 2.40309 2.64090 2.46999 2.62494 2.86025 2.07457 2.06851 2.86921 2.07594 2.07779 2.66219 2.64920 2.89190 2.07056 2.07059 2.63225 2.84243 2.62533 2.04665 2.62467 2.04311 2.57187 2.03300 2.07012 2.06710 2.06564 2.03602 2.62721 2.04634 2.03903 1.96628 2.22219 2.20233 1.85856 2.14424 1.84811 2.05007 2.02171 2.21119 1.88274 1.94329 1.93884 1.91546 1.90307 1.88027 1.89622 1.90663 1.90434 1.93864 1.93087 1.88681 2.09339 2.11954 2.06678 1.97747 1.87379 1.89963 1.92098 1.92400 1.86388 2.10789 2.09004 2.08520 2.11335 2.07648 2.09333 2.08123 2.10078 2.10117 1.84301 2.13754 2.30201 1.93706 1.93613 1.94201 1.88174 1.88387 1.88058 1.94634 2.12201 2.21471 1.85510 1.85550 1.96143 1.85527 1.96389 1.96421 2.08123 2.09727 2.10469 2.08011 2.08741 2.11566 1.92873 2.12286 2.23159 3.08735 -1.09316 1.00253 -3.06234 1.10348 -0.95583 2.98140 -0.18099 -0.14229 2.97851 -3.12670 -0.01906 -0.00018 3.10746 3.13173 -0.02565 0.00499 3.13079 -3.05905 0.10589 -2.21564 1.01688 -0.00751 -3.13229 0.00740 -3.13020 1.35265 -0.76740 -2.82318 -1.81195 2.35118 0.29540 1.09691 -3.06158 -1.05016 -3.08866 -0.96397 1.04745 -0.99314 1.13156 -3.14021 -3.07802 0.07464 -0.02463 3.12803 3.06806 -0.06708 0.01605 -3.11909 1.00342 3.09501 -1.09477 -1.09463 0.99696 3.09036 3.13699 -1.05461 1.03880 0.01719 -3.12697 -3.13544 0.00359 0.98263 3.07603 -1.11152 -2.14804 -0.05464 2.04099 -0.00017 3.14011 3.13491 -0.00800 3.13833 -0.00073 -0.00069 -3.13975 -0.00437 3.13292 -3.10748 0.02981 3.13639 -0.00774 -0.00388 3.13517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000913 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.128773e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7624 1.3597 1.3532 1.3571 1.4189 1.4361 1.4089 1.3942 1.3814 1.2717 1.3975 1.3071 1.3891 1.5136 1.0978 1.0946 1.5183 1.0985 1.0995 1.4088 1.4019 1.5303 1.0957 1.0957 1.3929 1.5042 1.3893 1.083 1.3889 1.0812 1.361 1.0758 1.0955 1.0939 1.0931 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 38 112.6595 127.3211 126.1848 106.4878 122.8542 105.8893 117.4616 115.835 126.6911 107.8737 111.3422 111.0864 109.7474 109.0377 107.7325 108.6448 109.2409 109.1111 111.0764 110.6309 108.1065 119.9434 121.4399 118.4178 113.3001 107.3603 108.8415 110.0644 110.2371 106.7922 120.7728 119.7507 119.4735 121.0863 118.9737 119.939 119.2459 120.3655 120.3884 105.5964 122.4713 131.8963 110.9852 110.9324 111.269 107.8159 107.9376 107.7494 111.5166 121.5826 126.8936 106.2891 106.3127 112.3806 106.2989 112.5227 112.5414 119.2456 120.1643 120.59 119.1818 119.5997 121.2183 110.508 121.6309 127.8606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 176.8804 -62.6453 57.4295 -175.4539 63.2304 -54.7592 170.8182 -10.3736 -8.1528 170.6554 -179.1453 -1.0882 -0.0114 178.0457 179.4337 -1.4725 0.287 179.3809 -175.2697 6.0681 -126.9358 58.271 -0.4314 -179.4661 0.4244 -179.3475 77.501 -43.9692 -161.7572 -103.8179 134.712 16.924 62.8474 -175.4167 -60.1707 -176.9696 -55.2338 60.0122 -56.9043 64.8315 -179.9225 -176.3596 4.2758 -1.4102 179.2252 175.7884 -3.8414 0.9181 -178.7117 57.4892 177.3285 -62.7278 -62.7204 57.1189 177.0626 179.7338 -60.4269 59.5168 0.985 -179.1619 -179.6487 0.2044 56.3008 176.2434 -63.6858 -123.072 -3.1294 116.9413 -0.0088 179.915 179.6174 -0.4587 179.813 -0.0424 -0.0401 -179.8955 -0.2496 179.5043 -178.0474 1.7066 179.7015 -0.4437 -0.222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0393766204 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.030120 0.000000 5.158519 2.148009 0.000000 6.057744 2.150631 2.146650 0.000000 7.413336 4.623406 6.468604 5.799361 0.000000 8.057403 3.933401 5.745656 4.247744 2.874968 0.000000 5.895697 2.951105 4.181174 2.862831 3.385450 2.269535 0.000000 9.917081 5.608316 7.236268 5.374966 4.834886 2.205231 4.031942 0.000000 6.717107 3.076653 4.805104 3.632148 2.356082 1.396205 1.261176 3.539756 0.000000 6.662880 3.226639 5.099012 4.514634 1.397529 2.465789 2.473774 4.647742 1.506387 0.000000 7.898600 5.339385 7.178922 6.840110 1.415569 4.157478 4.658029 6.037302 3.647364 2.340491 0.000000 4.509268 2.952617 3.643109 2.953022 3.878867 3.585196 1.389077 5.420042 2.331959 2.919087 4.941563 0.000000 8.971627 6.792152 8.635637 8.160867 2.390395 4.990567 5.747364 6.566882 4.732755 3.661035 1.512392 6.107834 0.000000 3.984697 2.350504 2.354779 2.355165 4.852681 4.506267 2.429897 6.281993 3.287895 3.669227 5.730982 1.399888 7.049140 0.000000 3.983649 4.252036 4.758015 4.261000 4.080389 4.394238 2.406742 6.206522 3.173382 3.520128 5.049436 1.392587 6.007527 2.403665 0.000000 2.693210 3.416724 2.703453 3.438200 5.781655 5.827467 3.693905 7.637539 4.544028 4.702428 6.489177 2.419271 7.781185 1.388002 2.773411 0.000000 9.200177 4.733903 6.732582 5.371182 2.962542 1.382081 3.586892 2.243124 2.500492 2.932789 3.958914 4.822548 4.587502 5.682334 5.574589 6.985691 0.000000 8.662745 7.431199 9.091323 8.550331 2.944888 5.464459 5.901674 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3.310734 5.949040 6.672202 7.528748 5.652099 4.437995 2.108393 6.940617 1.092987 7.770009 6.835528 8.414612 5.463585 2.152600 7.189278 8.266116 7.559704 8.313208 6.556713 4.595295 4.728068 2.415370 2.451227 0.000000 9.768386 7.066142 9.025578 8.344444 2.664229 4.761726 5.931040 6.038642 4.818513 3.949339 2.140838 6.517654 1.093654 7.510965 6.541356 8.383081 4.107377 2.158851 5.869853 7.907935 7.524796 8.382426 5.038119 4.157955 4.593816 2.464052 3.056325 1.748730 0.000000 4.836208 4.979511 5.727091 4.978175 3.790765 4.219412 2.628361 5.914023 3.186646 3.584633 4.829173 2.142200 5.555995 3.384651 1.081906 3.855245 5.329316 5.055480 4.736127 4.642150 2.136294 3.370650 6.217279 4.636234 3.255714 5.655216 4.681646 6.456018 6.032051 0.000000 2.822916 3.667239 2.362368 3.692840 6.648103 6.631294 4.577600 8.391707 5.388363 5.490295 7.266270 3.403786 8.618856 2.152490 3.854236 1.080927 7.748372 8.744075 7.160944 2.719806 3.381023 2.134838 8.711899 5.787379 4.655887 7.519897 6.752553 9.186214 9.231896 4.936056 0.000000 9.299786 4.864106 6.965086 5.889481 2.523483 2.171064 4.080868 3.295675 2.851617 2.697767 3.197512 5.141179 3.819402 5.944731 5.827581 7.171408 1.074590 4.785951 3.236455 5.806165 7.072396 7.656724 2.212107 2.452321 3.780784 2.946552 4.158637 4.587484 3.327559 5.604997 7.909226 0.000000 7.983889 7.427794 8.918000 8.589982 3.302615 5.976541 6.025585 7.700300 5.373690 4.428244 2.794819 5.998200 2.171499 6.996789 5.415487 7.420354 6.011278 1.092069 7.076285 7.906299 5.951793 6.945499 7.110743 5.114056 4.393813 3.791922 2.613275 2.527138 3.074164 4.856428 8.320295 5.484337 0.000000 9.621040 8.495730 10.178185 9.591615 3.947991 6.318173 6.901411 7.657963 6.091499 5.301063 3.481910 7.168977 2.163930 8.284664 6.687269 8.880290 6.052500 1.090661 7.304052 9.070052 7.410384 8.480214 6.938531 5.882698 5.582372 4.299688 3.781271 2.474793 2.507827 5.975843 9.814691 5.505619 1.759180 0.000000 8.377088 7.145775 8.765880 8.020165 2.705225 4.836168 5.249722 6.274578 4.542386 3.995619 2.859351 5.565995 2.178391 6.772735 5.100413 7.450371 4.839983 1.090225 5.765160 7.594017 5.968346 7.091986 5.759298 4.776844 4.312367 3.857106 3.235091 3.072755 2.519141 4.332967 8.436991 4.510289 1.762451 1.756771 0.000000 8.161736 4.642275 5.850814 3.860697 4.749391 2.144219 2.545330 2.119883 2.753248 4.231807 6.129504 3.818489 6.897773 4.674139 4.604310 5.959303 3.232944 7.075508 1.077546 4.608841 5.900728 6.469735 3.182641 4.639428 4.848877 6.390782 6.673439 7.918700 6.683663 4.445585 6.738714 4.221222 7.520867 7.886407 6.245386 0.000000 2.855367 5.975043 5.997945 5.995724 5.639524 6.478146 4.541646 8.269656 5.250171 5.303762 6.296279 3.391030 7.070005 3.859778 2.137345 3.389397 7.589718 6.448589 7.035585 5.357328 1.081498 2.149333 8.571102 6.233321 4.530787 7.115334 5.740344 7.747676 7.798767 2.455685 4.275144 7.736439 5.856124 7.327375 5.979426 6.632377 0.000000 11.280523 6.559776 8.483988 6.905644 4.975237 3.231695 5.479102 2.149089 4.570156 5.112947 5.799016 6.815458 6.070897 7.653945 7.568803 9.004077 2.185570 6.806629 3.154661 7.313380 8.928258 9.562526 1.078514 4.942775 6.193681 5.599549 6.803037 6.864271 5.282273 7.228066 9.733427 2.714766 7.675592 7.294591 6.310441 4.169607 9.593371 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2930992 0.1532715 0.1166893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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7.416297 1.075818 5.186350 3.251021 6.508462 6.738273 7.609676 2.228255 2.321208 3.746440 3.216783 4.338283 5.030592 3.832747 4.889168 8.311669 0.000000 6.418105 7.726001 8.627400 8.216616 3.337818 6.183776 5.626210 8.140989 5.268833 4.388216 2.797177 5.213745 2.177771 6.323747 4.041077 6.469211 6.387103 1.095463 7.358274 7.635078 4.260879 5.554168 7.606057 5.138729 4.252334 3.794647 2.586854 2.534514 3.082807 3.264982 7.476512 5.824245 0.000000 7.994685 8.938175 9.984685 9.275582 3.953998 6.617379 6.520751 8.273853 6.023866 5.284180 3.491948 6.391569 2.175899 7.644106 5.299154 7.941612 6.559021 1.093860 7.711717 8.881795 5.713610 7.075214 7.619619 5.943185 5.469326 4.326865 3.779265 2.497540 2.520837 4.327117 8.988372 5.957154 1.769130 0.000000 6.960651 7.353057 8.398844 7.554337 2.685398 5.074962 4.810221 6.800329 4.415315 3.924963 2.840469 4.745933 2.179529 6.057204 3.744513 6.497222 5.254903 1.093090 6.112012 7.245794 4.413440 5.786620 6.327335 4.758468 4.165076 3.851915 3.174406 3.081155 2.519729 2.698411 7.570814 4.848376 1.769877 1.766465 0.000000 8.315919 3.963478 5.383215 3.439349 4.930526 2.151284 2.607780 2.135429 2.786214 4.256597 6.328251 3.902754 7.196205 4.525602 4.934597 5.881644 3.250466 7.341082 1.077415 4.161802 6.198137 6.584832 3.205914 4.562187 4.847209 6.603182 6.732193 8.208482 7.051406 4.950607 6.543143 4.230916 7.711688 8.188776 6.500627 0.000000 2.875199 6.034480 6.022042 6.026481 4.776521 6.398026 4.586527 8.389688 5.102166 4.887782 5.062060 3.409810 5.404274 3.873000 2.148151 3.402384 7.310358 4.455937 7.217787 5.377108 1.082879 2.153530 8.437082 5.895052 4.231447 6.053690 4.435362 5.992297 6.217435 2.473924 4.293312 7.216072 3.729031 5.182775 4.124558 7.040639 0.000000 11.338430 7.033190 8.992136 7.412000 5.204326 3.250772 5.523221 2.160053 4.595426 5.119366 6.166202 6.855241 6.718723 7.865105 7.439112 9.186667 2.195238 7.501171 3.175389 7.736699 8.821409 9.595887 1.079008 4.783356 6.175547 5.910263 7.057810 7.517646 6.052443 6.944134 9.995878 2.742208 8.268599 8.112900 6.975554 4.192492 9.393604 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2658681 0.1693065 0.1114035 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.5482699451 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 -0.0390592418 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 2113.1077070928 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 -0.0392456984 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 2112.2314576544 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 -0.0391949875 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 2112.1283026727 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 -0.0391884618 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 2112.4399594851 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 -0.0392253367 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 2112.3277782575 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 -0.0391126946 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 2112.6368310907 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 -0.0393408280 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 2111.0441234749 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 -0.0391492920 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 2110.8682895224 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 -0.0391080248 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 2105.6970416673 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 -0.0392403679 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 2108.4703578751 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 -0.0392016923 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 2108.4319672989 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 -0.0392524390 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 2108.1766541354 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 -0.0392697336 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 2107.4290423371 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 -0.0393079691 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 2107.1343318315 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 -0.0393004274 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 2106.5181080186 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 -0.0393127212 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 2105.9737489556 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 -0.0393479461 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 2106.3753053346 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 -0.0394288547 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 2110.2337593540 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 -0.0398781214 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 2107.6349159131 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 -0.0394589013 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 2113.5568281153 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 -0.0402969491 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 2108.3349934247 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 -0.0398462638 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 2109.4791711141 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 -0.0398656299 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 2111.0294589527 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 -0.0399920787 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 2108.3224496764 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 -0.0393359402 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 2108.8612605328 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 -0.0397175550 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 2110.1125031158 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 -0.0395815052 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 2112.0809527485 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 -0.0399948295 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 2110.0751087044 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 -0.0398661438 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 2110.0184429381 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 -0.0397049262 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 2112.5096970204 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 -0.0400109244 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 2110.0104057343 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 -0.0395935131 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 2108.6261460657 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 -0.0396777991 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 2110.4713631927 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 -0.0398610247 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 2111.0026153367 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 -0.0398683907 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 2110.6803035566 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 -0.0397250874 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 2118.8524692129 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 -0.0408240540 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 2115.2393528285 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 -0.0402031635 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 2112.6414351497 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 -0.0399954417 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 2111.1517885412 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 -0.0398323758 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 2111.1653268996 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 -0.0398478060 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 2112.1833562219 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 -0.0399222905 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 2112.2213651928 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 -0.0399438140 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 2111.2746340837 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 -0.0398577250 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 2112.0554807614 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 -0.0399204890 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 2111.7392202818 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 -0.0398869854 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 2112.2396113454 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 -0.0399205298 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 2112.2256389713 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 -0.0399174970 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 2112.1552332760 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 -0.0399099485 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 2112.2024151423 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 -0.0399141460 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 2112.1463240220 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 -0.0399097986 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.99D-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 -1579.69864593441 -1579.89430070242 -0.195654768008 -1580.17488773598 -0.280587033566 -1580.19852383272 -0.023636096736 -1580.21012079080 -0.011596958083 -1580.21064234866 -0.000521557861 -1580.21070682135 -0.000064472687 -1580.21071388253 -0.000007061177 -1580.21071421081 -0.000000328286 -1580.21071428905 -0.000000078237 -1580.21071429363 -0.000000004576 -1580.21071429429 -0.000000000658 -1580.21071429423 0.000000000054 -1580.21071429446 -0.000000000226 -1580.21071429436 0.000000000098 -1580.21071429 15 1.575509445304e+03 -7.974160921777e+03 2.689476032402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323822737 LenY= 11323428981 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. 1.58829791e-01 2.56303028e+00 1.33890599e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 -0.014129942 0.005667533 0.001374484 0.012465890 0.000818296 0.011173053 -0.011774801 -0.007083205 0.008054269 0.005409664 -0.012402622 -0.010207944 0.005108441 0.002534160 -0.006562600 -0.001775006 0.001808920 0.001803986 -0.002897464 -0.004914901 -0.006145334 0.008940416 -0.009036723 -0.009000614 0.000078528 0.003292675 0.004677058 -0.008485182 -0.006695453 0.003578434 0.001715760 0.006370666 0.009299785 -0.000136542 0.001350775 0.000037759 0.002516856 0.001031101 0.001503931 -0.001632375 0.000593686 -0.000802484 0.001529243 0.003359904 -0.003492086 -0.004148372 -0.002674788 0.002958878 0.005621227 0.003885230 0.008854631 -0.000459363 0.002477220 -0.002657937 -0.012183936 -0.003236131 -0.009734820 -0.005471426 0.012372218 -0.004961676 0.000422315 0.004570410 -0.002534588 0.007002035 -0.002989836 -0.000515785 0.012020151 -0.000013745 0.005008351 0.001848704 -0.000356966 0.000031842 -0.000007827 0.000428063 -0.001117121 0.000299018 -0.002018984 -0.000222637 -0.001809053 -0.000017593 -0.001146267 0.000224592 0.001249377 0.001706329 0.000758684 -0.001575034 -0.000898219 0.001451714 -0.000010628 -0.000023992 0.000511097 -0.001288785 0.000610423 -0.001621622 0.000949470 -0.000253655 -0.002226507 0.000602679 0.000840359 0.001751646 0.001663657 -0.000289618 -0.000408697 -0.001988124 -0.001208421 -0.000259189 0.000426973 0.000568336 -0.000877134 0.000963970 -0.000279263 0.000628457 -0.000113465 -0.000026845 0.014129942 0.004889818 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21502739124 -1580.21502870943 -0.000001318190 -1580.21502871507 -0.000000005639 -1580.21502872077 -0.000000005701 -1580.21502872148 -0.000000000715 -1580.21502872179 -0.000000000307 -1580.21502872166 0.000000000136 -1580.21502872166 -0.000000000001 -1580.21502872 8 1.574854272462e+03 -7.939971242560e+03 2.672797891683e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323822737 LenY= 11323428981 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) PT171742.100S Wed Dec 22 15:09:25 2021 3.13741806e-01 3.10657010e+00 1.48458655e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2150287 4.172E-9 3.857E-6 -1.6741709,-3.0773101,4.751481,11.6249899,11.3830771,-2.0797668 C01 [X(C15H15Cl1F3N3O1)] 0.3969955 2.8336297 1.9406561 0.000002211 -0.000005044 -0.000004037 -0.000003697 -0.000001311 -0.000013133 -0.000001395 -0.000003751 -0.000007443 0.000007555 -0.000003536 -0.000013296 -0.000004676 0.000001488 0.000005058 0.000001513 0.000004602 -0.000003792 0.000002441 0.000000559 -0.000004570 0.000004686 0.000005461 -0.000001638 -0.000001132 0.000001055 -0.000000816 0.000002953 0.000002390 0.000001757 0.000000130 -0.000006345 0.000001722 0.000002738 -0.000002335 0.000000347 -0.000003988 0.000001226 0.000006428 -0.000001779 0.000000676 -0.000006038 -0.000002584 0.000002100 -0.000002683 0.000001643 -0.000004447 -0.000004981 0.000000122 -0.000001285 0.000001982 -0.000003573 0.000001985 0.000007460 0.000004432 0.000001737 -0.000000422 0.000007728 0.000001837 0.000004965 0.000002392 -0.000001606 -0.000000551 -0.000002336 -0.000001338 -0.000002860 0.000002094 0.000003022 0.000000396 -0.000002764 -0.000000789 0.000001292 -0.000001600 -0.000002742 -0.000000239 -0.000003507 -0.000000346 0.000005425 -0.000003736 -0.000002652 0.000002684 -0.000004329 -0.000001058 0.000007917 -0.000002530 0.000000793 0.000007429 0.000001044 0.000000269 0.000001663 -0.000000041 -0.000003395 -0.000006800 0.000000632 0.000001572 0.000000497 -0.000002304 0.000000077 0.000005802 -0.000002249 0.000001660 0.000007807 -0.000000619 0.000001888 0.000004968 0.000003689 0.000004014 -0.000003536 -0.000001606 -0.000000713 0.000000085 0.000002441 0.000004280 0.000001149 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-PIMPOLLAR PAULAPLA Optimization triflumizole_E CONF242 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 CONF242 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/CONF242/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 1.7624 1.3597 1.3532 1.3571 1.4189 1.4361 1.4089 1.3942 1.3814 1.2717 1.3975 1.3071 1.3891 1.5136 1.0978 1.0946 1.5183 1.0985 1.0995 1.4088 1.4019 1.5303 1.0957 1.0957 1.3929 1.5042 1.3893 1.083 1.3889 1.0812 1.361 1.0758 1.0955 1.0939 1.0931 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 38 112.6595 127.3211 126.1848 106.4878 122.8542 105.8893 117.4616 115.835 126.6911 107.8737 111.3422 111.0864 109.7474 109.0377 107.7325 108.6448 109.2409 109.1111 111.0764 110.6309 108.1065 119.9434 121.4399 118.4178 113.3001 107.3603 108.8415 110.0644 110.2371 106.7922 120.7728 119.7507 119.4735 121.0863 118.9737 119.939 119.2459 120.3655 120.3884 105.5964 122.4713 131.8963 110.9852 110.9324 111.269 107.8159 107.9376 107.7494 111.5166 121.5826 126.8936 106.2891 106.3127 112.3806 106.2989 112.5227 112.5414 119.2456 120.1643 120.59 119.1818 119.5997 121.2183 110.508 121.6309 127.8606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 176.8804 -62.6453 57.4295 -175.4539 63.2304 -54.7592 170.8182 -10.3736 -8.1528 170.6554 -179.1453 -1.0882 -0.0114 178.0457 179.4337 -1.4725 0.287 179.3809 -175.2697 6.0681 -126.9358 58.271 -0.4314 -179.4661 0.4244 -179.3475 77.501 -43.9692 -161.7572 -103.8179 134.712 16.924 62.8474 -175.4167 -60.1707 -176.9696 -55.2338 60.0122 -56.9043 64.8315 -179.9225 -176.3596 4.2758 -1.4102 179.2252 175.7884 -3.8414 0.9181 -178.7117 57.4892 177.3285 -62.7278 -62.7204 57.1189 177.0626 179.7338 -60.4269 59.5168 0.985 -179.1619 -179.6487 0.2044 56.3008 176.2434 -63.6858 -123.072 -3.1294 116.9413 -0.0088 179.915 179.6174 -0.4587 179.813 -0.0424 -0.0401 -179.8955 -0.2496 179.5043 -178.0474 1.7066 179.7015 -0.4437 -0.222 179.6329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00221 0.00329 0.00354 0.00426 0.00489 0.00608 0.00777 0.00912 0.01243 0.01458 0.01616 0.01789 0.02012 0.02037 0.02285 0.02552 0.02618 0.02680 0.02745 0.02817 0.03166 0.03485 0.03782 0.04493 0.04519 0.04820 0.04990 0.05400 0.05895 0.05994 0.06199 0.07129 0.07335 0.09751 0.10300 0.10469 0.10585 0.10767 0.11335 0.11465 0.11540 0.12032 0.12123 0.12240 0.12593 0.13024 0.13876 0.14034 0.15567 0.15568 0.17300 0.18379 0.18486 0.19338 0.19647 0.20030 0.20736 0.21006 0.21850 0.22713 0.23152 0.23318 0.23605 0.23714 0.23812 0.24774 0.25730 0.26926 0.28387 0.28748 0.30250 0.31227 0.31310 0.31495 0.31508 0.32181 0.32382 0.32574 0.32886 0.33086 0.33208 0.33499 0.34117 0.34278 0.35003 0.35869 0.35997 0.36143 0.36436 0.36995 0.37471 0.37917 0.38898 0.39051 0.39359 0.39598 0.42170 0.43733 0.44935 0.46267 0.46633 0.47636 0.48437 0.50510 0.51138 0.58036 0.76279 Angle between quadratic step and forces= 74.61 degrees. 1 2 0.00019019 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33047 2.56938 2.55719 2.56458 2.68130 2.71388 2.66237 2.63467 2.61045 2.40309 2.64091 2.46999 2.62494 2.86024 2.07457 2.06851 2.86921 2.07594 2.07779 2.66218 2.64919 2.89190 2.07056 2.07059 2.63225 2.84243 2.62533 2.04665 2.62466 2.04311 2.57187 2.03300 2.07013 2.06710 2.06564 2.03602 2.62721 2.04634 2.03903 1.96628 2.22217 2.20234 1.85856 2.14421 1.84812 2.05009 2.02170 2.21118 1.88275 1.94329 1.93882 1.91545 1.90307 1.88029 1.89621 1.90661 1.90435 1.93865 1.93087 1.88681 2.09341 2.11953 2.06678 1.97746 1.87379 1.89964 1.92099 1.92400 1.86388 2.10788 2.09004 2.08521 2.11335 2.07648 2.09333 2.08123 2.10077 2.10117 1.84300 2.13753 2.30203 1.93706 1.93614 1.94201 1.88174 1.88387 1.88058 1.94633 2.12202 2.21471 1.85509 1.85551 1.96141 1.85527 1.96389 1.96422 2.08123 2.09726 2.10469 2.08012 2.08741 2.11566 1.92873 2.12286 2.23159 3.08715 -1.09337 1.00233 -3.06225 1.10358 -0.95573 2.98134 -0.18105 -0.14229 2.97850 -3.12668 -0.01899 -0.00020 3.10748 3.13171 -0.02570 0.00501 3.13079 -3.05903 0.10591 -2.21545 1.01702 -0.00753 -3.13227 0.00741 -3.13020 1.35265 -0.76741 -2.82320 -1.81196 2.35117 0.29538 1.09689 -3.06160 -1.05018 -3.08870 -0.96401 1.04741 -0.99317 1.13152 -3.14024 -3.07806 0.07463 -0.02461 3.12807 3.06809 -0.06704 0.01602 -3.11911 1.00338 3.09497 -1.09481 -1.09468 0.99691 3.09032 3.13695 -1.05465 1.03876 0.01719 -3.12697 -3.13546 0.00357 0.98263 3.07603 -1.11153 -2.14801 -0.05462 2.04101 -0.00015 3.14011 3.13492 -0.00801 3.13833 -0.00074 -0.00070 -3.13977 -0.00436 3.13294 -3.10751 0.02978 3.13638 -0.00774 -0.00387 3.13518 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00018 0.00019 0.00018 -0.00010 -0.00010 -0.00010 0.00007 0.00007 -0.00005 -0.00004 -0.00008 -0.00013 0.00002 -0.00003 0.00007 0.00009 -0.00002 -0.00001 -0.00001 -0.00002 -0.00007 -0.00003 0.00002 -0.00000 -0.00000 0.00000 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 0.00002 0.00003 0.00002 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00000 0.00006 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00006 0.00005 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00018 0.00019 0.00018 -0.00010 -0.00010 -0.00010 0.00007 0.00007 -0.00005 -0.00004 -0.00008 -0.00013 0.00002 -0.00003 0.00007 0.00009 -0.00002 -0.00001 -0.00001 -0.00002 -0.00007 -0.00003 0.00002 -0.00000 -0.00000 0.00000 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 0.00002 0.00003 0.00002 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00003 0.00001 -0.00000 0.00006 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00006 0.00005 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00001 3.33045 2.56935 2.55721 2.56461 2.68129 2.71387 2.66238 2.63467 2.61045 2.40308 2.64090 2.46999 2.62494 2.86025 2.07457 2.06851 2.86922 2.07594 2.07779 2.66218 2.64919 2.89190 2.07056 2.07060 2.63225 2.84243 2.62532 2.04665 2.62467 2.04311 2.57187 2.03300 2.07012 2.06710 2.06564 2.03602 2.62721 2.04634 2.03903 1.96628 2.22218 2.20234 1.85856 2.14422 1.84812 2.05008 2.02170 2.21119 1.88275 1.94329 1.93883 1.91546 1.90307 1.88028 1.89621 1.90663 1.90434 1.93864 1.93087 1.88681 2.09341 2.11953 2.06678 1.97747 1.87379 1.89963 1.92099 1.92400 1.86388 2.10789 2.09004 2.08521 2.11335 2.07648 2.09334 2.08123 2.10078 2.10117 1.84301 2.13753 2.30202 1.93706 1.93613 1.94201 1.88175 1.88387 1.88058 1.94633 2.12201 2.21472 1.85510 1.85550 1.96143 1.85526 1.96389 1.96421 2.08123 2.09727 2.10469 2.08012 2.08741 2.11566 1.92873 2.12286 2.23159 3.08733 -1.09318 1.00252 -3.06235 1.10348 -0.95583 2.98141 -0.18098 -0.14234 2.97846 -3.12675 -0.01912 -0.00018 3.10745 3.13178 -0.02561 0.00499 3.13078 -3.05904 0.10589 -2.21551 1.01699 -0.00751 -3.13228 0.00740 -3.13020 1.35261 -0.76745 -2.82323 -1.81200 2.35113 0.29535 1.09692 -3.06157 -1.05015 -3.08866 -0.96396 1.04745 -0.99314 1.13156 -3.14021 -3.07803 0.07466 -0.02462 3.12807 3.06807 -0.06708 0.01604 -3.11911 1.00344 3.09503 -1.09475 -1.09462 0.99697 3.09037 3.13700 -1.05459 1.03881 0.01719 -3.12697 -3.13547 0.00355 0.98263 3.07604 -1.11153 -2.14800 -0.05459 2.04102 -0.00016 3.14011 3.13492 -0.00799 3.13832 -0.00074 -0.00070 -3.13976 -0.00437 3.13292 -3.10747 0.02982 3.13639 -0.00774 -0.00388 3.13517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000847 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.157660e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7624 1.3597 1.3532 1.3571 1.4189 1.4361 1.4089 1.3942 1.3814 1.2717 1.3975 1.3071 1.3891 1.5136 1.0978 1.0946 1.5183 1.0985 1.0995 1.4088 1.4019 1.5303 1.0957 1.0957 1.3929 1.5042 1.3893 1.083 1.3889 1.0812 1.361 1.0758 1.0955 1.0939 1.0931 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 38 112.6595 127.3211 126.1848 106.4878 122.8542 105.8893 117.4616 115.835 126.6911 107.8737 111.3422 111.0864 109.7474 109.0377 107.7325 108.6448 109.2409 109.1111 111.0764 110.6309 108.1065 119.9434 121.4399 118.4178 113.3001 107.3603 108.8415 110.0644 110.2371 106.7922 120.7728 119.7507 119.4735 121.0863 118.9737 119.939 119.2459 120.3655 120.3884 105.5964 122.4713 131.8963 110.9852 110.9324 111.269 107.8159 107.9376 107.7494 111.5166 121.5826 126.8936 106.2891 106.3127 112.3806 106.2989 112.5227 112.5414 119.2456 120.1643 120.59 119.1818 119.5997 121.2183 110.508 121.6309 127.8606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 176.8804 -62.6453 57.4295 -175.4539 63.2304 -54.7592 170.8182 -10.3736 -8.1528 170.6554 -179.1453 -1.0882 -0.0114 178.0457 179.4337 -1.4725 0.287 179.3809 -175.2697 6.0681 -126.9358 58.271 -0.4314 -179.4661 0.4244 -179.3475 77.501 -43.9692 -161.7572 -103.8179 134.712 16.924 62.8474 -175.4167 -60.1707 -176.9696 -55.2338 60.0122 -56.9043 64.8315 -179.9225 -176.3596 4.2758 -1.4102 179.2252 175.7884 -3.8414 0.9181 -178.7117 57.4892 177.3285 -62.7278 -62.7204 57.1189 177.0626 179.7338 -60.4269 59.5168 0.985 -179.1619 -179.6487 0.2044 56.3008 176.2434 -63.6858 -123.072 -3.1294 116.9413 -0.0088 179.915 179.6174 -0.4587 179.813 -0.0424 -0.0401 -179.8955 -0.2496 179.5043 -178.0474 1.7066 179.7015 -0.4437 -0.222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.1463240220 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 -0.0399097986 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.124329 0.000000 5.182878 2.170709 0.000000 6.068035 2.174170 2.168811 0.000000 7.072225 5.430622 6.978470 6.187975 0.000000 8.121543 4.194004 6.027157 4.581659 3.042927 0.000000 5.950175 2.891402 4.196976 2.942507 3.295321 2.292253 0.000000 10.033544 5.531603 7.282006 5.494102 5.071818 2.222860 4.091529 0.000000 6.766255 3.462825 5.152265 4.020558 2.371164 1.408867 1.271658 3.575867 0.000000 6.702445 4.117431 5.817055 5.159074 1.418884 2.476763 2.491606 4.668317 1.513575 0.000000 7.367820 6.368031 7.863062 7.362266 1.436125 4.368746 4.572304 6.348466 3.685306 2.376078 0.000000 4.554740 2.962032 3.676472 3.020784 3.657019 3.611931 1.397507 5.487928 2.344858 2.937159 4.679592 0.000000 8.005413 7.693429 9.077329 8.444359 2.400410 5.296837 5.569862 7.078654 4.759398 3.692084 1.518323 5.652614 0.000000 4.020278 2.380869 2.377601 2.381032 4.938058 4.638039 2.429617 6.334922 3.462057 4.025335 5.840529 1.408765 6.904182 0.000000 4.021620 4.285539 4.790793 4.317745 3.383176 4.326676 2.441746 6.306012 3.028608 3.165030 4.181258 1.401890 4.894358 2.414465 0.000000 2.724372 3.470458 2.708939 3.429543 5.758926 5.940447 3.706516 7.701890 4.679431 4.987458 6.447712 2.435742 7.420091 1.392929 2.788985 0.000000 9.236353 5.356314 7.310304 5.942510 3.153652 1.394208 3.611301 2.259722 2.512071 2.933177 4.251532 4.841129 5.049497 5.923666 5.365768 7.183084 0.000000 7.237587 7.874122 8.959555 8.305115 2.958411 5.733275 5.540779 7.535441 5.033805 4.235777 2.546633 5.394542 1.530328 6.642788 4.353213 6.987649 5.771993 0.000000 8.748243 4.399357 6.081506 4.306966 4.363428 1.381391 2.815410 1.307060 2.488209 3.796572 5.725664 4.209326 6.567973 5.034837 5.102714 6.398994 2.223796 6.884920 0.000000 5.221915 1.359660 1.353209 1.357118 5.761108 4.706188 2.855844 6.047112 3.833324 4.626679 6.754722 2.519938 7.941076 1.504150 3.796180 2.502890 6.014812 7.857526 4.808981 0.000000 2.731188 4.978560 4.968619 4.973612 4.495168 5.698003 3.711961 7.674383 4.366756 4.323583 4.993989 2.430339 5.595733 2.790136 1.389265 2.421470 6.727891 4.857757 6.449017 4.294259 0.000000 1.762408 4.635500 4.097633 4.602356 5.561013 6.369224 4.187952 8.273192 5.027832 5.096358 6.070307 2.792345 6.836566 2.399940 2.397936 1.388913 7.513639 6.200624 6.989223 3.776519 1.390258 0.000000 10.303888 6.030807 7.954732 6.369763 4.464168 2.194623 4.453065 1.389059 3.570044 4.250341 5.569379 5.797603 6.242863 6.794360 6.435282 8.120797 1.360973 6.919004 2.152216 6.683152 7.819611 8.554275 0.000000 7.554298 4.322977 6.236599 5.662227 2.086199 2.651771 3.253050 4.629651 2.149174 1.097816 2.679830 3.837054 4.084058 4.752948 4.215003 5.753146 2.737545 4.933808 3.958697 5.106865 5.319318 5.982170 4.028205 0.000000 5.801058 3.796696 5.268795 4.992764 2.080611 3.368100 2.647799 5.575762 2.137736 1.094606 2.634376 2.564138 4.004249 3.450097 2.703554 4.213251 3.991757 4.377857 4.579057 4.212709 3.630341 4.274700 5.279470 1.770695 0.000000 8.191117 6.592215 8.266847 7.807535 2.075823 4.520394 5.090535 6.368055 4.043951 2.657965 1.098542 5.350559 2.170650 6.435455 5.059229 7.121944 4.147934 3.499637 5.891386 7.177117 5.908786 6.878584 5.433154 2.490470 3.026228 0.000000 6.556903 6.147587 7.453505 7.237441 2.074934 4.917172 4.649697 7.034194 3.968623 2.590822 1.099517 4.446483 2.165796 5.449989 3.840721 5.861458 5.027534 2.785724 6.263084 6.465508 4.406718 5.395082 6.379231 2.988130 2.366474 1.779468 0.000000 8.493557 8.452042 9.825162 9.350548 3.330542 6.250841 6.524394 8.031661 5.695673 4.484658 2.120997 6.522730 1.095695 7.698094 5.726613 8.115394 5.919143 2.166327 7.556223 8.750528 6.274796 7.468747 7.115074 4.730342 4.676007 2.437377 2.494395 0.000000 8.875022 8.065973 9.579124 8.733007 2.637845 5.123464 5.796468 6.645504 4.877471 3.988680 2.140195 6.114899 1.095712 7.437865 5.485482 8.095778 4.648290 2.168529 6.319388 8.368413 6.345105 7.605201 5.707286 4.270529 4.550868 2.490754 3.061721 1.759211 0.000000 4.877001 5.001004 5.761241 5.046011 2.688969 4.057145 2.667685 6.026108 2.901594 2.909701 3.517796 2.146912 4.015160 3.394752 1.083040 3.871989 4.911185 3.402688 4.939251 4.663587 2.145900 3.381725 6.004081 4.005206 2.735474 4.483005 3.375655 4.921407 4.534122 0.000000 2.860108 3.716812 2.344922 3.650087 6.766039 6.778177 4.579032 8.435554 5.571869 5.902211 7.422389 3.416178 8.443180 2.152156 3.870139 1.081168 8.041919 8.035765 7.139604 2.705892 3.399643 2.148779 8.928071 6.576466 5.098188 8.040369 6.791715 9.101641 9.136011 4.953147 0.000000 9.270860 5.808403 7.782808 6.623566 2.642325 2.170654 4.070598 3.316763 2.834024 2.671631 3.472466 5.115073 4.254859 6.256695 5.438209 7.416297 1.075818 5.186350 3.251021 6.508462 6.738273 7.609676 2.228255 2.321208 3.746440 3.216783 4.338283 5.030592 3.832747 4.889168 8.311669 0.000000 6.418105 7.726001 8.627400 8.216616 3.337818 6.183776 5.626210 8.140989 5.268833 4.388216 2.797177 5.213745 2.177771 6.323747 4.041077 6.469211 6.387103 1.095463 7.358274 7.635078 4.260879 5.554168 7.606057 5.138729 4.252334 3.794647 2.586854 2.534514 3.082807 3.264982 7.476512 5.824245 0.000000 7.994685 8.938175 9.984685 9.275582 3.953998 6.617379 6.520751 8.273853 6.023866 5.284180 3.491948 6.391569 2.175899 7.644106 5.299154 7.941612 6.559021 1.093860 7.711717 8.881795 5.713610 7.075214 7.619619 5.943185 5.469326 4.326865 3.779265 2.497540 2.520837 4.327117 8.988372 5.957154 1.769130 0.000000 6.960651 7.353057 8.398844 7.554337 2.685398 5.074962 4.810221 6.800329 4.415315 3.924963 2.840469 4.745933 2.179529 6.057204 3.744513 6.497222 5.254903 1.093090 6.112012 7.245794 4.413440 5.786620 6.327335 4.758468 4.165076 3.851915 3.174406 3.081155 2.519729 2.698411 7.570814 4.848376 1.769877 1.766465 0.000000 8.315919 3.963478 5.383215 3.439349 4.930526 2.151284 2.607780 2.135429 2.786214 4.256597 6.328251 3.902754 7.196205 4.525602 4.934597 5.881644 3.250466 7.341082 1.077415 4.161802 6.198137 6.584832 3.205914 4.562187 4.847209 6.603182 6.732193 8.208482 7.051406 4.950607 6.543143 4.230916 7.711688 8.188776 6.500627 0.000000 2.875199 6.034480 6.022042 6.026481 4.776521 6.398026 4.586527 8.389688 5.102166 4.887782 5.062060 3.409810 5.404274 3.873000 2.148151 3.402384 7.310358 4.455937 7.217787 5.377108 1.082879 2.153530 8.437082 5.895052 4.231447 6.053690 4.435362 5.992297 6.217435 2.473924 4.293312 7.216072 3.729031 5.182775 4.124558 7.040639 0.000000 11.338430 7.033190 8.992136 7.412000 5.204326 3.250772 5.523221 2.160053 4.595426 5.119366 6.166202 6.855241 6.718723 7.865105 7.439112 9.186667 2.195238 7.501171 3.175389 7.736699 8.821409 9.595887 1.079008 4.783356 6.175547 5.910263 7.057810 7.517646 6.052443 6.944134 9.995878 2.742208 8.268599 8.112900 6.975554 4.192492 9.393604 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2658681 0.1693065 0.1114035 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.99D-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 -1580.21502872163 -1580.21502872176 -0.000000000126 -1580.21502872 2 1.574854272738e+03 -7.939971241864e+03 2.672797890710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323822737 LenY= 11323428981 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= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 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= 3.22D+02 9.13D+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= 4.58D+01 9.98D-01. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.40D-01 7.06D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.37D-03 4.57D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 6.15D-06 2.03D-04. 101 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.34D-08 1.12D-05. 47 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.10D-11 4.02D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 2.95D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 9.38D-15 Solved reduced A of dimension 721 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.645 -41.097 297.305 -0.078 2.884 202.773 414.153 -36.104 327.636 -3.430 4.377 233.966 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36492.100S Wed Dec 22 16:25:40 2021 3.13741705e-01 3.10657004e+00 1.48458645e+00 3.95645467e+02 -4.10967641e+01 2.97304969e+02 -7.84254059e-02 2.88362859e+00 2.02773384e+02 -6.8409 -3.9654 0.0011 0.0014 0.0018 7.2215 15.0819 21.8558 34.5943 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 14.1977 21.3546 34.4571 37.2075 48.8603 49.5571 58.3966 80.3990 104.3772 122.8205 133.4736 154.4391 160.0791 174.4531 205.4239 240.6372 261.2851 283.8811 307.9778 315.5845 330.7243 346.7661 360.4246 384.6662 431.7955 472.6339 477.8461 483.8889 531.2029 546.8573 594.4202 613.9719 616.6688 656.8658 659.9648 676.1479 689.7118 737.2537 747.5693 763.4118 780.7043 799.5179 847.4835 852.8297 862.0735 882.4550 892.5220 904.5232 914.3208 932.9414 961.6945 984.5535 993.0825 1029.2681 1056.0999 1057.4475 1063.1783 1081.6734 1088.0266 1104.5265 1121.4423 1124.3166 1125.9577 1148.2956 1171.6694 1173.0532 1240.0402 1244.1675 1268.7324 1275.2845 1279.9952 1303.7393 1312.0531 1321.3786 1323.5094 1333.3317 1372.7951 1391.2198 1406.4937 1422.3378 1438.8254 1447.7029 1465.1894 1482.7397 1492.7879 1502.3896 1507.7704 1514.6929 1526.9717 1560.8615 1599.2571 1632.5298 1720.2044 2977.8011 3008.8556 3011.4114 3018.3442 3027.5483 3054.8292 3058.4038 3080.1907 3092.3179 3195.9840 3208.1642 3218.9574 3245.1215 3272.7241 3288.6151 4.4029 7.2481 2.6680 8.5011 7.8590 14.0251 3.7362 3.9976 4.2482 5.7347 8.1000 4.4255 3.3732 2.7949 7.0075 1.8150 8.6219 7.0818 5.2195 3.2372 3.1115 6.8094 7.5043 3.7474 5.0345 3.2993 5.3469 6.8175 5.6970 4.0308 7.3260 6.0922 3.6300 6.6502 3.9450 4.9007 8.4711 3.8236 1.2332 4.6197 1.7838 2.8034 1.4403 2.4066 2.7700 1.3955 2.7372 1.4494 6.3764 1.2811 2.4739 1.3493 4.2039 2.2416 5.8568 11.6423 2.5451 9.8270 1.7529 5.8387 1.8005 2.0715 2.5827 2.1656 1.8480 1.5453 3.8904 1.2750 4.5938 1.2349 1.2343 1.1556 1.5809 6.4351 3.7169 2.3102 1.3474 1.3358 1.2944 4.0519 3.8324 1.5076 1.0729 1.0450 1.0677 3.1399 1.0938 2.5810 1.1001 4.6546 8.0254 6.0332 11.0787 1.0568 1.0663 1.0886 1.0376 1.0728 1.1013 1.1004 1.1013 1.1021 1.0896 1.0959 1.0928 1.0957 1.0988 1.1046 0.0005 0.0019 0.0019 0.0069 0.0111 0.0203 0.0075 0.0152 0.0273 0.0510 0.0850 0.0622 0.0509 0.0501 0.1742 0.0619 0.3468 0.3363 0.2917 0.1900 0.2005 0.4824 0.5744 0.3267 0.5530 0.4342 0.7193 0.9405 0.9471 0.7102 1.5251 1.3531 0.8133 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0.0197731 -0.0138847 0.1427552 0.0104892 0.017424 0.0182983 0.1723237 0.144129 0.0059323 -0.007577 -0.0160771 0.1531675 -0.0842475 -0.0177694 -0.0694215 0.1733807 -0.1724929 0.0815335 0.0532541 0.059151 0.0809709 0.0017686 0.1060621 -0.0107282 0.0131984 0.0290976 -0.1001723 0.0280347 -0.0824821 -0.1390999 0.1224327 0.0152908 0.1142162 0.0275273 0.0646354 0.0115354 -0.0478801 -0.0193436 -0.0177613 -0.1413712 -0.0696696 -0.1126592 -0.0886948 0.0837761 0.0071151 -0.0109319 -0.0188472 0.161461 -0.0309197 -0.0050389 -0.032928 0.1605554 0.1180145 0.0288911 0.0026634 0.0345139 0.001975 0.0196396 0.0248477 0.0184633 0.1693125 -0.0326632 0.0058304 -0.0397925 0.0301125 0.1513288 -0.0431573 -0.0221041 -0.0457061 0.1686613 392.6913984|-44.3106517|297.3345081|-3.8619518|16.6505793|205.6979133 0.000002212 -0.000005045 -0.000004037 -0.000003697 -0.000001311 -0.000013130 -0.000001399 -0.000003752 -0.000007439 0.000007551 -0.000003531 -0.000013288 -0.000004673 0.000001493 0.000005057 0.000001529 0.000004594 -0.000003792 0.000002439 0.000000561 -0.000004551 0.000004680 0.000005460 -0.000001640 -0.000001165 0.000001052 -0.000000838 0.000002956 0.000002392 0.000001758 0.000000130 -0.000006342 0.000001720 0.000002760 -0.000002335 0.000000341 -0.000003988 0.000001226 0.000006431 -0.000001772 0.000000670 -0.000006041 -0.000002579 0.000002089 -0.000002681 0.000001644 -0.000004457 -0.000004981 0.000000127 -0.000001288 0.000001978 -0.000003572 0.000001983 0.000007462 0.000004422 0.000001739 -0.000000420 0.000007736 0.000001834 0.000004951 0.000002397 -0.000001605 -0.000000551 -0.000002357 -0.000001322 -0.000002857 0.000002096 0.000003034 0.000000408 -0.000002762 -0.000000790 0.000001294 -0.000001601 -0.000002741 -0.000000238 -0.000003506 -0.000000347 0.000005425 -0.000003736 -0.000002652 0.000002684 -0.000004330 -0.000001059 0.000007916 -0.000002530 0.000000794 0.000007429 0.000001042 0.000000269 0.000001663 -0.000000044 -0.000003396 -0.000006800 0.000000631 0.000001570 0.000000495 -0.000002304 0.000000078 0.000005802 -0.000002248 0.000001662 0.000007806 -0.000000619 0.000001888 0.000004967 0.000003695 0.000004016 -0.000003534 -0.000001607 -0.000000709 0.000000084 0.000002441 0.000004279 0.000001148 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 22-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/CONF24 #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 CONF242 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 2112.1463240220 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 -0.0399097986 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.124329 0.000000 5.182878 2.170709 0.000000 6.068035 2.174170 2.168811 0.000000 7.072225 5.430622 6.978470 6.187975 0.000000 8.121543 4.194004 6.027157 4.581659 3.042927 0.000000 5.950175 2.891402 4.196976 2.942507 3.295321 2.292253 0.000000 10.033544 5.531603 7.282006 5.494102 5.071818 2.222860 4.091529 0.000000 6.766255 3.462825 5.152265 4.020558 2.371164 1.408867 1.271658 3.575867 0.000000 6.702445 4.117431 5.817055 5.159074 1.418884 2.476763 2.491606 4.668317 1.513575 0.000000 7.367820 6.368031 7.863062 7.362266 1.436125 4.368746 4.572304 6.348466 3.685306 2.376078 0.000000 4.554740 2.962032 3.676472 3.020784 3.657019 3.611931 1.397507 5.487928 2.344858 2.937159 4.679592 0.000000 8.005413 7.693429 9.077329 8.444359 2.400410 5.296837 5.569862 7.078654 4.759398 3.692084 1.518323 5.652614 0.000000 4.020278 2.380869 2.377601 2.381032 4.938058 4.638039 2.429617 6.334922 3.462057 4.025335 5.840529 1.408765 6.904182 0.000000 4.021620 4.285539 4.790793 4.317745 3.383176 4.326676 2.441746 6.306012 3.028608 3.165030 4.181258 1.401890 4.894358 2.414465 0.000000 2.724372 3.470458 2.708939 3.429543 5.758926 5.940447 3.706516 7.701890 4.679431 4.987458 6.447712 2.435742 7.420091 1.392929 2.788985 0.000000 9.236353 5.356314 7.310304 5.942510 3.153652 1.394208 3.611301 2.259722 2.512071 2.933177 4.251532 4.841129 5.049497 5.923666 5.365768 7.183084 0.000000 7.237587 7.874122 8.959555 8.305115 2.958411 5.733275 5.540779 7.535441 5.033805 4.235777 2.546633 5.394542 1.530328 6.642788 4.353213 6.987649 5.771993 0.000000 8.748243 4.399357 6.081506 4.306966 4.363428 1.381391 2.815410 1.307060 2.488209 3.796572 5.725664 4.209326 6.567973 5.034837 5.102714 6.398994 2.223796 6.884920 0.000000 5.221915 1.359660 1.353209 1.357118 5.761108 4.706188 2.855844 6.047112 3.833324 4.626679 6.754722 2.519938 7.941076 1.504150 3.796180 2.502890 6.014812 7.857526 4.808981 0.000000 2.731188 4.978560 4.968619 4.973612 4.495168 5.698003 3.711961 7.674383 4.366756 4.323583 4.993989 2.430339 5.595733 2.790136 1.389265 2.421470 6.727891 4.857757 6.449017 4.294259 0.000000 1.762408 4.635500 4.097633 4.602356 5.561013 6.369224 4.187952 8.273192 5.027832 5.096358 6.070307 2.792345 6.836566 2.399940 2.397936 1.388913 7.513639 6.200624 6.989223 3.776519 1.390258 0.000000 10.303888 6.030807 7.954732 6.369763 4.464168 2.194623 4.453065 1.389059 3.570044 4.250341 5.569379 5.797603 6.242863 6.794360 6.435282 8.120797 1.360973 6.919004 2.152216 6.683152 7.819611 8.554275 0.000000 7.554298 4.322977 6.236599 5.662227 2.086199 2.651771 3.253050 4.629651 2.149174 1.097816 2.679830 3.837054 4.084058 4.752948 4.215003 5.753146 2.737545 4.933808 3.958697 5.106865 5.319318 5.982170 4.028205 0.000000 5.801058 3.796696 5.268795 4.992764 2.080611 3.368100 2.647799 5.575762 2.137736 1.094606 2.634376 2.564138 4.004249 3.450097 2.703554 4.213251 3.991757 4.377857 4.579057 4.212709 3.630341 4.274700 5.279470 1.770695 0.000000 8.191117 6.592215 8.266847 7.807535 2.075823 4.520394 5.090535 6.368055 4.043951 2.657965 1.098542 5.350559 2.170650 6.435455 5.059229 7.121944 4.147934 3.499637 5.891386 7.177117 5.908786 6.878584 5.433154 2.490470 3.026228 0.000000 6.556903 6.147587 7.453505 7.237441 2.074934 4.917172 4.649697 7.034194 3.968623 2.590822 1.099517 4.446483 2.165796 5.449989 3.840721 5.861458 5.027534 2.785724 6.263084 6.465508 4.406718 5.395082 6.379231 2.988130 2.366474 1.779468 0.000000 8.493557 8.452042 9.825162 9.350548 3.330542 6.250841 6.524394 8.031661 5.695673 4.484658 2.120997 6.522730 1.095695 7.698094 5.726613 8.115394 5.919143 2.166327 7.556223 8.750528 6.274796 7.468747 7.115074 4.730342 4.676007 2.437377 2.494395 0.000000 8.875022 8.065973 9.579124 8.733007 2.637845 5.123464 5.796468 6.645504 4.877471 3.988680 2.140195 6.114899 1.095712 7.437865 5.485482 8.095778 4.648290 2.168529 6.319388 8.368413 6.345105 7.605201 5.707286 4.270529 4.550868 2.490754 3.061721 1.759211 0.000000 4.877001 5.001004 5.761241 5.046011 2.688969 4.057145 2.667685 6.026108 2.901594 2.909701 3.517796 2.146912 4.015160 3.394752 1.083040 3.871989 4.911185 3.402688 4.939251 4.663587 2.145900 3.381725 6.004081 4.005206 2.735474 4.483005 3.375655 4.921407 4.534122 0.000000 2.860108 3.716812 2.344922 3.650087 6.766039 6.778177 4.579032 8.435554 5.571869 5.902211 7.422389 3.416178 8.443180 2.152156 3.870139 1.081168 8.041919 8.035765 7.139604 2.705892 3.399643 2.148779 8.928071 6.576466 5.098188 8.040369 6.791715 9.101641 9.136011 4.953147 0.000000 9.270860 5.808403 7.782808 6.623566 2.642325 2.170654 4.070598 3.316763 2.834024 2.671631 3.472466 5.115073 4.254859 6.256695 5.438209 7.416297 1.075818 5.186350 3.251021 6.508462 6.738273 7.609676 2.228255 2.321208 3.746440 3.216783 4.338283 5.030592 3.832747 4.889168 8.311669 0.000000 6.418105 7.726001 8.627400 8.216616 3.337818 6.183776 5.626210 8.140989 5.268833 4.388216 2.797177 5.213745 2.177771 6.323747 4.041077 6.469211 6.387103 1.095463 7.358274 7.635078 4.260879 5.554168 7.606057 5.138729 4.252334 3.794647 2.586854 2.534514 3.082807 3.264982 7.476512 5.824245 0.000000 7.994685 8.938175 9.984685 9.275582 3.953998 6.617379 6.520751 8.273853 6.023866 5.284180 3.491948 6.391569 2.175899 7.644106 5.299154 7.941612 6.559021 1.093860 7.711717 8.881795 5.713610 7.075214 7.619619 5.943185 5.469326 4.326865 3.779265 2.497540 2.520837 4.327117 8.988372 5.957154 1.769130 0.000000 6.960651 7.353057 8.398844 7.554337 2.685398 5.074962 4.810221 6.800329 4.415315 3.924963 2.840469 4.745933 2.179529 6.057204 3.744513 6.497222 5.254903 1.093090 6.112012 7.245794 4.413440 5.786620 6.327335 4.758468 4.165076 3.851915 3.174406 3.081155 2.519729 2.698411 7.570814 4.848376 1.769877 1.766465 0.000000 8.315919 3.963478 5.383215 3.439349 4.930526 2.151284 2.607780 2.135429 2.786214 4.256597 6.328251 3.902754 7.196205 4.525602 4.934597 5.881644 3.250466 7.341082 1.077415 4.161802 6.198137 6.584832 3.205914 4.562187 4.847209 6.603182 6.732193 8.208482 7.051406 4.950607 6.543143 4.230916 7.711688 8.188776 6.500627 0.000000 2.875199 6.034480 6.022042 6.026481 4.776521 6.398026 4.586527 8.389688 5.102166 4.887782 5.062060 3.409810 5.404274 3.873000 2.148151 3.402384 7.310358 4.455937 7.217787 5.377108 1.082879 2.153530 8.437082 5.895052 4.231447 6.053690 4.435362 5.992297 6.217435 2.473924 4.293312 7.216072 3.729031 5.182775 4.124558 7.040639 0.000000 11.338430 7.033190 8.992136 7.412000 5.204326 3.250772 5.523221 2.160053 4.595426 5.119366 6.166202 6.855241 6.718723 7.865105 7.439112 9.186667 2.195238 7.501171 3.175389 7.736699 8.821409 9.595887 1.079008 4.783356 6.175547 5.910263 7.057810 7.517646 6.052443 6.944134 9.995878 2.742208 8.268599 8.112900 6.975554 4.192492 9.393604 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2658681 0.1693065 0.1114035 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.99D-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 -1580.21502872179 -1580.21502872 1 1.574854272623e+03 -7.939971242715e+03 2.672797891676e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323822737 LenY= 11323428981 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. PT339.800S Wed Dec 22 16:26:24 2021 GINC-PIMPOLLAR PAULAPLA 22-Dec-2021 0 Wavefunction triflumizole_E CONF242 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2150287 RMSD=6.833e-09 Dipole=0.3969953,2.8336296,1.9406559 Quadrupole=-1.6741742,-3.0773092,4.7514834,11.6249923,11.3830778,-2.0797667 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.6667869687 2.1496511713 -0.0246085609 0 -0.9773167514 -2.6351488779 0.9758403847 0 -3.0506276546 -2.7608890583 0.3453263458 0 -1.464223392 -2.8848706617 -1.128340037 0 2.3534570036 1.6428211973 0.6650795255 0 2.7259524943 -1.1954569493 -0.3668251298 0 0.495386587 -0.7444299624 -0.6417294102 0 4.0195530673 -2.6812431278 -1.3964569333 0 1.562432184 -0.4919978222 0.0023247559 0 1.7146931058 0.475097618 1.1566432805 0 2.4859518164 2.6640124868 1.6661126235 0 -0.6975784713 -0.0462334445 -0.4358593148 0 3.0737976956 3.9051491233 1.0185628882 0 -1.8861016543 -0.7506825698 -0.1605731258 0 -0.7692323561 1.3439378521 -0.6019478291 0 -3.0985657092 -0.0781006365 -0.0270986726 0 4.0293526093 -0.9613865055 0.0692642976 0 2.1771553095 4.5036420486 -0.0675972091 0 2.7937080969 -2.2496931529 -1.2569016474 0 -1.8465358579 -2.2450795141 0.0057998892 0 -1.9770075787 2.0195945463 -0.4801960573 0 -3.1309431473 1.3009702117 -0.1889440381 0 4.8011690196 -1.8782949751 -0.5755819316 0 2.3005045621 0.0066151221 1.9582348127 0 0.7242386051 0.7082332362 1.560141525 0 3.1322997506 2.2965300149 2.4748063591 0 1.4958176646 2.8812464806 2.0920028284 0 3.2426980979 4.6399180205 1.8136315567 0 4.0568670283 3.6559919082 0.6037385254 0 0.1355426739 1.891819158 -0.8347240941 0 -4.0044541374 -0.6238248397 0.1975684311 0 4.2761316413 -0.1675974955 0.7521866225 0 1.1886325732 4.7531344397 0.3331720741 0 2.6144839314 5.4201110203 -0.4742388353 0 2.0378088404 3.8046711483 -0.8963725759 0 1.9119128682 -2.6400968381 -1.7373650874 0 -2.014964035 3.0939776938 -0.6101427235 0 5.8696937417 -2.0110244361 -0.5056061643 Gaussian 16 22-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/CONF24 #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 CONF242 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 2112.1463240220 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 -0.0399097986 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.124329 0.000000 5.182878 2.170709 0.000000 6.068035 2.174170 2.168811 0.000000 7.072225 5.430622 6.978470 6.187975 0.000000 8.121543 4.194004 6.027157 4.581659 3.042927 0.000000 5.950175 2.891402 4.196976 2.942507 3.295321 2.292253 0.000000 10.033544 5.531603 7.282006 5.494102 5.071818 2.222860 4.091529 0.000000 6.766255 3.462825 5.152265 4.020558 2.371164 1.408867 1.271658 3.575867 0.000000 6.702445 4.117431 5.817055 5.159074 1.418884 2.476763 2.491606 4.668317 1.513575 0.000000 7.367820 6.368031 7.863062 7.362266 1.436125 4.368746 4.572304 6.348466 3.685306 2.376078 0.000000 4.554740 2.962032 3.676472 3.020784 3.657019 3.611931 1.397507 5.487928 2.344858 2.937159 4.679592 0.000000 8.005413 7.693429 9.077329 8.444359 2.400410 5.296837 5.569862 7.078654 4.759398 3.692084 1.518323 5.652614 0.000000 4.020278 2.380869 2.377601 2.381032 4.938058 4.638039 2.429617 6.334922 3.462057 4.025335 5.840529 1.408765 6.904182 0.000000 4.021620 4.285539 4.790793 4.317745 3.383176 4.326676 2.441746 6.306012 3.028608 3.165030 4.181258 1.401890 4.894358 2.414465 0.000000 2.724372 3.470458 2.708939 3.429543 5.758926 5.940447 3.706516 7.701890 4.679431 4.987458 6.447712 2.435742 7.420091 1.392929 2.788985 0.000000 9.236353 5.356314 7.310304 5.942510 3.153652 1.394208 3.611301 2.259722 2.512071 2.933177 4.251532 4.841129 5.049497 5.923666 5.365768 7.183084 0.000000 7.237587 7.874122 8.959555 8.305115 2.958411 5.733275 5.540779 7.535441 5.033805 4.235777 2.546633 5.394542 1.530328 6.642788 4.353213 6.987649 5.771993 0.000000 8.748243 4.399357 6.081506 4.306966 4.363428 1.381391 2.815410 1.307060 2.488209 3.796572 5.725664 4.209326 6.567973 5.034837 5.102714 6.398994 2.223796 6.884920 0.000000 5.221915 1.359660 1.353209 1.357118 5.761108 4.706188 2.855844 6.047112 3.833324 4.626679 6.754722 2.519938 7.941076 1.504150 3.796180 2.502890 6.014812 7.857526 4.808981 0.000000 2.731188 4.978560 4.968619 4.973612 4.495168 5.698003 3.711961 7.674383 4.366756 4.323583 4.993989 2.430339 5.595733 2.790136 1.389265 2.421470 6.727891 4.857757 6.449017 4.294259 0.000000 1.762408 4.635500 4.097633 4.602356 5.561013 6.369224 4.187952 8.273192 5.027832 5.096358 6.070307 2.792345 6.836566 2.399940 2.397936 1.388913 7.513639 6.200624 6.989223 3.776519 1.390258 0.000000 10.303888 6.030807 7.954732 6.369763 4.464168 2.194623 4.453065 1.389059 3.570044 4.250341 5.569379 5.797603 6.242863 6.794360 6.435282 8.120797 1.360973 6.919004 2.152216 6.683152 7.819611 8.554275 0.000000 7.554298 4.322977 6.236599 5.662227 2.086199 2.651771 3.253050 4.629651 2.149174 1.097816 2.679830 3.837054 4.084058 4.752948 4.215003 5.753146 2.737545 4.933808 3.958697 5.106865 5.319318 5.982170 4.028205 0.000000 5.801058 3.796696 5.268795 4.992764 2.080611 3.368100 2.647799 5.575762 2.137736 1.094606 2.634376 2.564138 4.004249 3.450097 2.703554 4.213251 3.991757 4.377857 4.579057 4.212709 3.630341 4.274700 5.279470 1.770695 0.000000 8.191117 6.592215 8.266847 7.807535 2.075823 4.520394 5.090535 6.368055 4.043951 2.657965 1.098542 5.350559 2.170650 6.435455 5.059229 7.121944 4.147934 3.499637 5.891386 7.177117 5.908786 6.878584 5.433154 2.490470 3.026228 0.000000 6.556903 6.147587 7.453505 7.237441 2.074934 4.917172 4.649697 7.034194 3.968623 2.590822 1.099517 4.446483 2.165796 5.449989 3.840721 5.861458 5.027534 2.785724 6.263084 6.465508 4.406718 5.395082 6.379231 2.988130 2.366474 1.779468 0.000000 8.493557 8.452042 9.825162 9.350548 3.330542 6.250841 6.524394 8.031661 5.695673 4.484658 2.120997 6.522730 1.095695 7.698094 5.726613 8.115394 5.919143 2.166327 7.556223 8.750528 6.274796 7.468747 7.115074 4.730342 4.676007 2.437377 2.494395 0.000000 8.875022 8.065973 9.579124 8.733007 2.637845 5.123464 5.796468 6.645504 4.877471 3.988680 2.140195 6.114899 1.095712 7.437865 5.485482 8.095778 4.648290 2.168529 6.319388 8.368413 6.345105 7.605201 5.707286 4.270529 4.550868 2.490754 3.061721 1.759211 0.000000 4.877001 5.001004 5.761241 5.046011 2.688969 4.057145 2.667685 6.026108 2.901594 2.909701 3.517796 2.146912 4.015160 3.394752 1.083040 3.871989 4.911185 3.402688 4.939251 4.663587 2.145900 3.381725 6.004081 4.005206 2.735474 4.483005 3.375655 4.921407 4.534122 0.000000 2.860108 3.716812 2.344922 3.650087 6.766039 6.778177 4.579032 8.435554 5.571869 5.902211 7.422389 3.416178 8.443180 2.152156 3.870139 1.081168 8.041919 8.035765 7.139604 2.705892 3.399643 2.148779 8.928071 6.576466 5.098188 8.040369 6.791715 9.101641 9.136011 4.953147 0.000000 9.270860 5.808403 7.782808 6.623566 2.642325 2.170654 4.070598 3.316763 2.834024 2.671631 3.472466 5.115073 4.254859 6.256695 5.438209 7.416297 1.075818 5.186350 3.251021 6.508462 6.738273 7.609676 2.228255 2.321208 3.746440 3.216783 4.338283 5.030592 3.832747 4.889168 8.311669 0.000000 6.418105 7.726001 8.627400 8.216616 3.337818 6.183776 5.626210 8.140989 5.268833 4.388216 2.797177 5.213745 2.177771 6.323747 4.041077 6.469211 6.387103 1.095463 7.358274 7.635078 4.260879 5.554168 7.606057 5.138729 4.252334 3.794647 2.586854 2.534514 3.082807 3.264982 7.476512 5.824245 0.000000 7.994685 8.938175 9.984685 9.275582 3.953998 6.617379 6.520751 8.273853 6.023866 5.284180 3.491948 6.391569 2.175899 7.644106 5.299154 7.941612 6.559021 1.093860 7.711717 8.881795 5.713610 7.075214 7.619619 5.943185 5.469326 4.326865 3.779265 2.497540 2.520837 4.327117 8.988372 5.957154 1.769130 0.000000 6.960651 7.353057 8.398844 7.554337 2.685398 5.074962 4.810221 6.800329 4.415315 3.924963 2.840469 4.745933 2.179529 6.057204 3.744513 6.497222 5.254903 1.093090 6.112012 7.245794 4.413440 5.786620 6.327335 4.758468 4.165076 3.851915 3.174406 3.081155 2.519729 2.698411 7.570814 4.848376 1.769877 1.766465 0.000000 8.315919 3.963478 5.383215 3.439349 4.930526 2.151284 2.607780 2.135429 2.786214 4.256597 6.328251 3.902754 7.196205 4.525602 4.934597 5.881644 3.250466 7.341082 1.077415 4.161802 6.198137 6.584832 3.205914 4.562187 4.847209 6.603182 6.732193 8.208482 7.051406 4.950607 6.543143 4.230916 7.711688 8.188776 6.500627 0.000000 2.875199 6.034480 6.022042 6.026481 4.776521 6.398026 4.586527 8.389688 5.102166 4.887782 5.062060 3.409810 5.404274 3.873000 2.148151 3.402384 7.310358 4.455937 7.217787 5.377108 1.082879 2.153530 8.437082 5.895052 4.231447 6.053690 4.435362 5.992297 6.217435 2.473924 4.293312 7.216072 3.729031 5.182775 4.124558 7.040639 0.000000 11.338430 7.033190 8.992136 7.412000 5.204326 3.250772 5.523221 2.160053 4.595426 5.119366 6.166202 6.855241 6.718723 7.865105 7.439112 9.186667 2.195238 7.501171 3.175389 7.736699 8.821409 9.595887 1.079008 4.783356 6.175547 5.910263 7.057810 7.517646 6.052443 6.944134 9.995878 2.742208 8.268599 8.112900 6.975554 4.192492 9.393604 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2658681 0.1693065 0.1114035 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.18D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 5.99D-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 -1580.21502872180 -1580.21502872 1 1.574854272623e+03 -7.939971242714e+03 2.672797891676e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323822737 LenY= 11323428981 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 3.8830 319.30 0.2761 0.000 88 90 0.14224 89 90 0.67380 -1580.07233293 2 Singlet-A 4.2011 295.12 0.0142 0.000 88 90 0.67562 89 90 -0.16254 3 Singlet-A 4.6067 269.14 0.0284 0.000 86 90 -0.24385 86 92 -0.13535 88 91 0.20342 89 91 0.60593 4 Singlet-A 4.7408 261.53 0.0090 0.000 87 90 0.69105 5 Singlet-A 5.0659 244.74 0.0392 0.000 85 90 0.16472 86 90 -0.13256 88 91 0.59491 89 91 -0.27539 6 Singlet-A 5.0868 243.74 0.2678 0.000 84 90 0.19043 85 90 0.59263 88 91 -0.19416 89 92 -0.19092 7 Singlet-A 5.2329 236.93 0.1884 0.000 84 90 0.47815 86 90 -0.15521 89 92 0.45540 8 Singlet-A 5.3222 232.96 0.1546 0.000 83 90 -0.10019 84 90 0.28988 85 90 -0.12674 86 90 0.55379 88 91 0.16823 89 91 0.13842 9 Singlet-A 5.4132 229.04 0.0198 0.000 83 90 0.15039 84 90 -0.27240 85 90 0.19696 86 90 0.25261 86 91 0.11646 88 92 -0.21630 89 92 0.45321 10 Singlet-A 5.5583 223.06 0.0393 0.000 83 90 0.15305 85 90 0.11337 86 91 0.12333 88 92 0.63189 PT15209.400S Wed Dec 22 16:58:09 2021 GINC-PIMPOLLAR PAULAPLA 22-Dec-2021 0 Electronic spectrum triflumizole_E CONF242 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2150287 RMSD=5.899e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.6667869687 2.1496511713 -0.0246085609 0 -0.9773167514 -2.6351488779 0.9758403847 0 -3.0506276546 -2.7608890583 0.3453263458 0 -1.464223392 -2.8848706617 -1.128340037 0 2.3534570036 1.6428211973 0.6650795255 0 2.7259524943 -1.1954569493 -0.3668251298 0 0.495386587 -0.7444299624 -0.6417294102 0 4.0195530673 -2.6812431278 -1.3964569333 0 1.562432184 -0.4919978222 0.0023247559 0 1.7146931058 0.475097618 1.1566432805 0 2.4859518164 2.6640124868 1.6661126235 0 -0.6975784713 -0.0462334445 -0.4358593148 0 3.0737976956 3.9051491233 1.0185628882 0 -1.8861016543 -0.7506825698 -0.1605731258 0 -0.7692323561 1.3439378521 -0.6019478291 0 -3.0985657092 -0.0781006365 -0.0270986726 0 4.0293526093 -0.9613865055 0.0692642976 0 2.1771553095 4.5036420486 -0.0675972091 0 2.7937080969 -2.2496931529 -1.2569016474 0 -1.8465358579 -2.2450795141 0.0057998892 0 -1.9770075787 2.0195945463 -0.4801960573 0 -3.1309431473 1.3009702117 -0.1889440381 0 4.8011690196 -1.8782949751 -0.5755819316 0 2.3005045621 0.0066151221 1.9582348127 0 0.7242386051 0.7082332362 1.560141525 0 3.1322997506 2.2965300149 2.4748063591 0 1.4958176646 2.8812464806 2.0920028284 0 3.2426980979 4.6399180205 1.8136315567 0 4.0568670283 3.6559919082 0.6037385254 0 0.1355426739 1.891819158 -0.8347240941 0 -4.0044541374 -0.6238248397 0.1975684311 0 4.2761316413 -0.1675974955 0.7521866225 0 1.1886325732 4.7531344397 0.3331720741 0 2.6144839314 5.4201110203 -0.4742388353 0 2.0378088404 3.8046711483 -0.8963725759 0 1.9119128682 -2.6400968381 -1.7373650874 0 -2.014964035 3.0939776938 -0.6101427235 0 5.8696937417 -2.0110244361 -0.5056061643 Gaussian 16 22-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/CONF24 #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 CONF242 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 2112.1463240220 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 -0.0399097986 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.124329 0.000000 5.182878 2.170709 0.000000 6.068035 2.174170 2.168811 0.000000 7.072225 5.430622 6.978470 6.187975 0.000000 8.121543 4.194004 6.027157 4.581659 3.042927 0.000000 5.950175 2.891402 4.196976 2.942507 3.295321 2.292253 0.000000 10.033544 5.531603 7.282006 5.494102 5.071818 2.222860 4.091529 0.000000 6.766255 3.462825 5.152265 4.020558 2.371164 1.408867 1.271658 3.575867 0.000000 6.702445 4.117431 5.817055 5.159074 1.418884 2.476763 2.491606 4.668317 1.513575 0.000000 7.367820 6.368031 7.863062 7.362266 1.436125 4.368746 4.572304 6.348466 3.685306 2.376078 0.000000 4.554740 2.962032 3.676472 3.020784 3.657019 3.611931 1.397507 5.487928 2.344858 2.937159 4.679592 0.000000 8.005413 7.693429 9.077329 8.444359 2.400410 5.296837 5.569862 7.078654 4.759398 3.692084 1.518323 5.652614 0.000000 4.020278 2.380869 2.377601 2.381032 4.938058 4.638039 2.429617 6.334922 3.462057 4.025335 5.840529 1.408765 6.904182 0.000000 4.021620 4.285539 4.790793 4.317745 3.383176 4.326676 2.441746 6.306012 3.028608 3.165030 4.181258 1.401890 4.894358 2.414465 0.000000 2.724372 3.470458 2.708939 3.429543 5.758926 5.940447 3.706516 7.701890 4.679431 4.987458 6.447712 2.435742 7.420091 1.392929 2.788985 0.000000 9.236353 5.356314 7.310304 5.942510 3.153652 1.394208 3.611301 2.259722 2.512071 2.933177 4.251532 4.841129 5.049497 5.923666 5.365768 7.183084 0.000000 7.237587 7.874122 8.959555 8.305115 2.958411 5.733275 5.540779 7.535441 5.033805 4.235777 2.546633 5.394542 1.530328 6.642788 4.353213 6.987649 5.771993 0.000000 8.748243 4.399357 6.081506 4.306966 4.363428 1.381391 2.815410 1.307060 2.488209 3.796572 5.725664 4.209326 6.567973 5.034837 5.102714 6.398994 2.223796 6.884920 0.000000 5.221915 1.359660 1.353209 1.357118 5.761108 4.706188 2.855844 6.047112 3.833324 4.626679 6.754722 2.519938 7.941076 1.504150 3.796180 2.502890 6.014812 7.857526 4.808981 0.000000 2.731188 4.978560 4.968619 4.973612 4.495168 5.698003 3.711961 7.674383 4.366756 4.323583 4.993989 2.430339 5.595733 2.790136 1.389265 2.421470 6.727891 4.857757 6.449017 4.294259 0.000000 1.762408 4.635500 4.097633 4.602356 5.561013 6.369224 4.187952 8.273192 5.027832 5.096358 6.070307 2.792345 6.836566 2.399940 2.397936 1.388913 7.513639 6.200624 6.989223 3.776519 1.390258 0.000000 10.303888 6.030807 7.954732 6.369763 4.464168 2.194623 4.453065 1.389059 3.570044 4.250341 5.569379 5.797603 6.242863 6.794360 6.435282 8.120797 1.360973 6.919004 2.152216 6.683152 7.819611 8.554275 0.000000 7.554298 4.322977 6.236599 5.662227 2.086199 2.651771 3.253050 4.629651 2.149174 1.097816 2.679830 3.837054 4.084058 4.752948 4.215003 5.753146 2.737545 4.933808 3.958697 5.106865 5.319318 5.982170 4.028205 0.000000 5.801058 3.796696 5.268795 4.992764 2.080611 3.368100 2.647799 5.575762 2.137736 1.094606 2.634376 2.564138 4.004249 3.450097 2.703554 4.213251 3.991757 4.377857 4.579057 4.212709 3.630341 4.274700 5.279470 1.770695 0.000000 8.191117 6.592215 8.266847 7.807535 2.075823 4.520394 5.090535 6.368055 4.043951 2.657965 1.098542 5.350559 2.170650 6.435455 5.059229 7.121944 4.147934 3.499637 5.891386 7.177117 5.908786 6.878584 5.433154 2.490470 3.026228 0.000000 6.556903 6.147587 7.453505 7.237441 2.074934 4.917172 4.649697 7.034194 3.968623 2.590822 1.099517 4.446483 2.165796 5.449989 3.840721 5.861458 5.027534 2.785724 6.263084 6.465508 4.406718 5.395082 6.379231 2.988130 2.366474 1.779468 0.000000 8.493557 8.452042 9.825162 9.350548 3.330542 6.250841 6.524394 8.031661 5.695673 4.484658 2.120997 6.522730 1.095695 7.698094 5.726613 8.115394 5.919143 2.166327 7.556223 8.750528 6.274796 7.468747 7.115074 4.730342 4.676007 2.437377 2.494395 0.000000 8.875022 8.065973 9.579124 8.733007 2.637845 5.123464 5.796468 6.645504 4.877471 3.988680 2.140195 6.114899 1.095712 7.437865 5.485482 8.095778 4.648290 2.168529 6.319388 8.368413 6.345105 7.605201 5.707286 4.270529 4.550868 2.490754 3.061721 1.759211 0.000000 4.877001 5.001004 5.761241 5.046011 2.688969 4.057145 2.667685 6.026108 2.901594 2.909701 3.517796 2.146912 4.015160 3.394752 1.083040 3.871989 4.911185 3.402688 4.939251 4.663587 2.145900 3.381725 6.004081 4.005206 2.735474 4.483005 3.375655 4.921407 4.534122 0.000000 2.860108 3.716812 2.344922 3.650087 6.766039 6.778177 4.579032 8.435554 5.571869 5.902211 7.422389 3.416178 8.443180 2.152156 3.870139 1.081168 8.041919 8.035765 7.139604 2.705892 3.399643 2.148779 8.928071 6.576466 5.098188 8.040369 6.791715 9.101641 9.136011 4.953147 0.000000 9.270860 5.808403 7.782808 6.623566 2.642325 2.170654 4.070598 3.316763 2.834024 2.671631 3.472466 5.115073 4.254859 6.256695 5.438209 7.416297 1.075818 5.186350 3.251021 6.508462 6.738273 7.609676 2.228255 2.321208 3.746440 3.216783 4.338283 5.030592 3.832747 4.889168 8.311669 0.000000 6.418105 7.726001 8.627400 8.216616 3.337818 6.183776 5.626210 8.140989 5.268833 4.388216 2.797177 5.213745 2.177771 6.323747 4.041077 6.469211 6.387103 1.095463 7.358274 7.635078 4.260879 5.554168 7.606057 5.138729 4.252334 3.794647 2.586854 2.534514 3.082807 3.264982 7.476512 5.824245 0.000000 7.994685 8.938175 9.984685 9.275582 3.953998 6.617379 6.520751 8.273853 6.023866 5.284180 3.491948 6.391569 2.175899 7.644106 5.299154 7.941612 6.559021 1.093860 7.711717 8.881795 5.713610 7.075214 7.619619 5.943185 5.469326 4.326865 3.779265 2.497540 2.520837 4.327117 8.988372 5.957154 1.769130 0.000000 6.960651 7.353057 8.398844 7.554337 2.685398 5.074962 4.810221 6.800329 4.415315 3.924963 2.840469 4.745933 2.179529 6.057204 3.744513 6.497222 5.254903 1.093090 6.112012 7.245794 4.413440 5.786620 6.327335 4.758468 4.165076 3.851915 3.174406 3.081155 2.519729 2.698411 7.570814 4.848376 1.769877 1.766465 0.000000 8.315919 3.963478 5.383215 3.439349 4.930526 2.151284 2.607780 2.135429 2.786214 4.256597 6.328251 3.902754 7.196205 4.525602 4.934597 5.881644 3.250466 7.341082 1.077415 4.161802 6.198137 6.584832 3.205914 4.562187 4.847209 6.603182 6.732193 8.208482 7.051406 4.950607 6.543143 4.230916 7.711688 8.188776 6.500627 0.000000 2.875199 6.034480 6.022042 6.026481 4.776521 6.398026 4.586527 8.389688 5.102166 4.887782 5.062060 3.409810 5.404274 3.873000 2.148151 3.402384 7.310358 4.455937 7.217787 5.377108 1.082879 2.153530 8.437082 5.895052 4.231447 6.053690 4.435362 5.992297 6.217435 2.473924 4.293312 7.216072 3.729031 5.182775 4.124558 7.040639 0.000000 11.338430 7.033190 8.992136 7.412000 5.204326 3.250772 5.523221 2.160053 4.595426 5.119366 6.166202 6.855241 6.718723 7.865105 7.439112 9.186667 2.195238 7.501171 3.175389 7.736699 8.821409 9.595887 1.079008 4.783356 6.175547 5.910263 7.057810 7.517646 6.052443 6.944134 9.995878 2.742208 8.268599 8.112900 6.975554 4.192492 9.393604 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2658681 0.1693065 0.1114035 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= 1.06D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 8.68D-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 1156 1158 1158 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21922323284 -1580.25710997380 -0.037886740961 -1580.29517417444 -0.038064200632 -1580.29571861404 -0.000544439603 -1580.29576071651 -0.000042102467 -1580.29576397814 -0.000003261631 -1580.29576502470 -0.000001046565 -1580.29576506690 -0.000000042193 -1580.29576507505 -0.000000008157 -1580.29576507581 -0.000000000751 -1580.29576507551 0.000000000299 -1580.29576507560 -0.000000000094 -1580.29576508 12 1.574468801079e+03 -7.940146364983e+03 2.673277749134e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321825393 LenY= 11320436531 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. PT14665S Wed Dec 22 17:28:46 2021 GINC-PIMPOLLAR PAULAPLA 22-Dec-2021 0 Single Point triflumizole_E CONF242 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2957651 RMSD=3.031e-09 Dipole=0.4436788,2.7476198,1.8766074 Quadrupole=-1.923276,-2.8448134,4.7680895,11.671681,11.0981476,-2.0295871 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.6667869687 2.1496511713 -0.0246085609 0 -0.9773167514 -2.6351488779 0.9758403847 0 -3.0506276546 -2.7608890583 0.3453263458 0 -1.464223392 -2.8848706617 -1.128340037 0 2.3534570036 1.6428211973 0.6650795255 0 2.7259524943 -1.1954569493 -0.3668251298 0 0.495386587 -0.7444299624 -0.6417294102 0 4.0195530673 -2.6812431278 -1.3964569333 0 1.562432184 -0.4919978222 0.0023247559 0 1.7146931058 0.475097618 1.1566432805 0 2.4859518164 2.6640124868 1.6661126235 0 -0.6975784713 -0.0462334445 -0.4358593148 0 3.0737976956 3.9051491233 1.0185628882 0 -1.8861016543 -0.7506825698 -0.1605731258 0 -0.7692323561 1.3439378521 -0.6019478291 0 -3.0985657092 -0.0781006365 -0.0270986726 0 4.0293526093 -0.9613865055 0.0692642976 0 2.1771553095 4.5036420486 -0.0675972091 0 2.7937080969 -2.2496931529 -1.2569016474 0 -1.8465358579 -2.2450795141 0.0057998892 0 -1.9770075787 2.0195945463 -0.4801960573 0 -3.1309431473 1.3009702117 -0.1889440381 0 4.8011690196 -1.8782949751 -0.5755819316 0 2.3005045621 0.0066151221 1.9582348127 0 0.7242386051 0.7082332362 1.560141525 0 3.1322997506 2.2965300149 2.4748063591 0 1.4958176646 2.8812464806 2.0920028284 0 3.2426980979 4.6399180205 1.8136315567 0 4.0568670283 3.6559919082 0.6037385254 0 0.1355426739 1.891819158 -0.8347240941 0 -4.0044541374 -0.6238248397 0.1975684311 0 4.2761316413 -0.1675974955 0.7521866225 0 1.1886325732 4.7531344397 0.3331720741 0 2.6144839314 5.4201110203 -0.4742388353 0 2.0378088404 3.8046711483 -0.8963725759 0 1.9119128682 -2.6400968381 -1.7373650874 0 -2.014964035 3.0939776938 -0.6101427235 0 5.8696937417 -2.0110244361 -0.5056061643