Gaussian 16 GINC-CIBELES2-301 PAULAPLA Optimization triflumizole_E CONF71 water EM64L-G16RevC.01 13-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=Water) 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-2950902/Gau-27422.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950902/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF71/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF71 water 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 1.7319 1.344 1.336 1.3387 1.3871 1.4132 1.4006 1.3821 1.367 1.2606 1.3877 1.2972 1.3753 1.5062 1.0979 1.0992 1.5133 1.0981 1.0983 1.399 1.3932 1.5208 1.0927 1.093 1.3895 1.4953 1.3802 1.0814 1.3811 1.0807 1.354 1.0759 1.0913 1.0913 1.0897 1.0767 1.3862 1.0814 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.7845 127.6816 125.8391 106.4632 126.2869 105.6658 117.0312 114.1742 128.793 109.3631 111.4966 112.6364 108.9031 107.8502 106.4466 108.7218 110.5267 110.2507 110.2194 110.1242 106.9937 121.2637 119.7791 118.5775 111.2764 109.4348 109.2596 109.7706 110.1888 106.803 120.4584 119.7695 119.7636 121.0874 119.2826 119.6252 119.6427 120.8297 119.5274 105.4485 123.6073 130.944 111.5669 111.4488 111.073 107.6086 107.4665 107.4692 111.8144 122.1953 125.9896 106.4402 106.4351 112.1429 106.6901 112.3824 112.315 119.481 119.8051 120.7138 119.4994 119.8043 120.6944 110.6072 121.9227 127.4701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 153.2444 -86.2598 33.3387 -175.4038 63.4947 -54.5901 -176.6698 2.9045 1.6666 -178.7592 178.6694 -1.1682 0.0756 -179.7619 -178.8834 1.3977 -0.2562 -179.9752 178.5498 -0.9519 -92.347 94.8285 0.3204 -179.9735 -0.2694 179.7933 170.9439 48.8775 -66.2524 -9.5426 -131.6091 113.261 -179.0074 -57.5189 59.0968 -57.7174 63.7711 -179.6131 60.1011 -178.4104 -61.7947 -175.546 5.5199 -2.6375 178.4285 175.6855 -5.1148 2.6689 -178.1314 -59.7181 60.5985 -179.5976 178.9893 -60.694 59.1098 61.6366 -178.0467 -58.2429 0.9407 -178.8866 179.8749 0.0475 61.3518 -178.7789 -58.4635 -117.5898 2.2796 122.595 -0.9853 178.9288 179.8177 -0.2682 -179.7154 0.7992 0.1142 -179.3712 0.1155 -179.9515 179.9364 -0.1306 179.7322 -0.7841 -0.1811 179.3026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2199.5159182864 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.32D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.15D-07 NBFU= 602 Berny optimization. local minimum Step number 45 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00207 0.00346 0.00423 0.00527 0.00857 0.01548 0.01741 0.01909 0.02215 0.02263 0.02297 0.02304 0.02327 0.02332 0.02420 0.02475 0.02514 0.02668 0.02858 0.03383 0.03701 0.04080 0.04174 0.04816 0.05057 0.05577 0.05630 0.05765 0.06054 0.06552 0.07731 0.08137 0.09982 0.11515 0.11707 0.12120 0.12466 0.14382 0.15188 0.15702 0.15867 0.15919 0.16000 0.16015 0.16037 0.16073 0.16096 0.16363 0.17518 0.20829 0.21473 0.22325 0.22490 0.23136 0.23619 0.23758 0.24298 0.24520 0.24971 0.25038 0.25293 0.25900 0.27019 0.27528 0.29902 0.30725 0.30884 0.31644 0.32929 0.33533 0.33877 0.33992 0.34142 0.34452 0.34486 0.34689 0.34782 0.34835 0.35026 0.35809 0.35848 0.35944 0.36269 0.36468 0.36502 0.37495 0.38106 0.40444 0.43358 0.43941 0.44594 0.45980 0.46153 0.46842 0.47057 0.48537 0.49795 0.50737 0.51457 0.52176 0.53338 0.56502 0.58400 0.61657 0.67504 0.82520 1.82834 -5.15958507e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33279 2.56593 2.55723 2.57491 2.65761 2.72485 2.68153 2.63498 2.60491 2.39881 2.63813 2.47509 2.62640 2.88549 2.06814 2.07195 2.86852 2.07423 2.06624 2.66032 2.64813 2.89082 2.06897 2.06514 2.63751 2.84051 2.61984 2.04604 2.61894 2.04245 2.57170 2.03298 2.06906 2.06870 2.06550 2.03488 2.63146 2.04567 2.03759 1.99051 2.23311 2.19289 1.85718 2.20739 1.84326 2.02665 1.97926 2.27723 2.00340 1.87872 1.93706 1.87403 1.88811 1.87772 1.89534 1.90153 1.91701 1.94318 1.92563 1.88104 2.09222 2.11759 2.06676 1.94343 1.90889 1.89495 1.92878 1.91485 1.87123 2.10722 2.09872 2.07694 2.11410 2.07296 2.09601 2.07962 2.10085 2.10272 1.84401 2.14553 2.29336 1.93258 1.94507 1.93582 1.88345 1.88294 1.88162 1.95053 2.12508 2.20729 1.85210 1.84752 1.98370 1.85325 1.96447 1.95300 2.08073 2.09818 2.10418 2.08109 2.08546 2.11663 1.92975 2.12490 2.22853 1.43020 -2.76780 -0.71725 -2.97502 1.18889 -0.86781 2.87399 -0.27626 -0.26388 2.86906 -3.13322 -0.01478 0.00522 3.12365 3.13951 -0.02625 0.00098 3.11840 -3.10533 0.04670 -2.11064 1.15634 -0.00661 -3.12265 0.01009 -3.13055 -2.94052 1.25486 -0.76704 0.19086 -1.89695 2.36434 2.97785 -1.16860 0.86791 -1.21181 0.92493 2.96144 0.87596 3.01270 -1.23397 -3.07562 0.03927 -0.05578 3.05912 3.05893 -0.09847 0.04094 -3.11646 -1.08253 1.01416 3.11071 3.07541 -1.11108 0.98547 1.01570 3.11239 -1.07424 0.03035 -3.11335 -3.08488 0.05461 0.90976 3.01591 -1.18183 -2.25806 -0.15192 1.93353 -0.00088 3.12572 -3.12645 0.00015 -3.12906 0.01122 0.01464 -3.12826 -0.00947 3.13111 -3.12514 0.01543 3.11432 -0.02596 -0.01222 3.13069 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00012 -0.00015 -0.00015 0.00002 0.00002 0.00001 0.00003 0.00007 -0.00001 0.00003 -0.00002 -0.00008 0.00002 -0.00004 0.00010 0.00003 0.00006 -0.00001 -0.00005 -0.00010 0.00006 0.00001 -0.00012 -0.00004 0.00013 0.00006 0.00017 0.00019 0.00019 0.00021 0.00024 0.00023 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00007 -0.00005 -0.00002 -0.00001 0.00007 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00000 -0.00000 0.00007 0.00002 0.00002 -0.00000 -0.00002 0.00004 0.00002 0.00002 0.00000 0.00003 0.00001 -0.00009 -0.00002 -0.00003 0.00004 -0.00002 -0.00001 -0.00000 0.00001 3.33279 2.56599 2.55724 2.57486 2.65762 2.72485 2.68154 2.63498 2.60492 2.39882 2.63814 2.47509 2.62640 2.88548 2.06814 2.07195 2.86852 2.07423 2.06623 2.66033 2.64811 2.89082 2.06897 2.06514 2.63750 2.84050 2.61985 2.04604 2.61896 2.04245 2.57170 2.03298 2.06906 2.06870 2.06550 2.03488 2.63145 2.04567 2.03759 1.99050 2.23312 2.19288 1.85718 2.20734 1.84325 2.02664 1.97926 2.27724 2.00342 1.87870 1.93706 1.87401 1.88813 1.87773 1.89533 1.90154 1.91702 1.94318 1.92561 1.88105 2.09222 2.11759 2.06676 1.94343 1.90889 1.89493 1.92878 1.91485 1.87123 2.10722 2.09873 2.07693 2.11410 2.07297 2.09601 2.07962 2.10085 2.10272 1.84401 2.14553 2.29336 1.93258 1.94506 1.93582 1.88346 1.88295 1.88162 1.95053 2.12508 2.20728 1.85209 1.84756 1.98369 1.85326 1.96443 1.95302 2.08073 2.09817 2.10419 2.08108 2.08547 2.11663 1.92975 2.12491 2.22853 1.43008 -2.76794 -0.71740 -2.97500 1.18892 -0.86780 2.87402 -0.27619 -0.26390 2.86908 -3.13324 -0.01486 0.00524 3.12361 3.13961 -0.02623 0.00104 3.11839 -3.10538 0.04661 -2.11058 1.15634 -0.00673 -3.12269 0.01022 -3.13049 -2.94035 1.25506 -0.76685 0.19107 -1.89670 2.36457 2.97772 -1.16872 0.86779 -1.21193 0.92481 2.96132 0.87584 3.01258 -1.23409 -3.07569 0.03922 -0.05581 3.05911 3.05900 -0.09844 0.04096 -3.11648 -1.08255 1.01414 3.11069 3.07539 -1.11111 0.98545 1.01567 3.11236 -1.07428 0.03036 -3.11335 -3.08489 0.05459 0.90981 3.01591 -1.18183 -2.25800 -0.15190 1.93355 -0.00088 3.12570 -3.12641 0.00016 -3.12904 0.01123 0.01467 -3.12825 -0.00956 3.13109 -3.12517 0.01547 3.11430 -0.02597 -0.01222 3.13070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.000728 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.494988e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7636 1.3578 1.3532 1.3626 1.4063 1.4419 1.419 1.3944 1.3785 1.2694 1.396 1.3098 1.3898 1.5269 1.0944 1.0964 1.518 1.0976 1.0934 1.4078 1.4013 1.5298 1.0949 1.0928 1.3957 1.5031 1.3864 1.0827 1.3859 1.0808 1.3609 1.0758 1.0949 1.0947 1.093 1.0768 1.3925 1.0825 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.0477 127.948 125.6432 106.4085 126.474 105.6108 116.1184 113.4035 130.4757 114.7866 107.643 110.9856 107.3739 108.1808 107.5854 108.5948 108.9498 109.8367 111.336 110.3304 107.7756 119.8751 121.3291 118.4164 111.3503 109.3714 108.5725 110.5108 109.7126 107.2133 120.7348 120.248 118.9999 121.1291 118.7719 120.0928 119.1534 120.3696 120.477 105.6537 122.9301 131.3996 110.7284 111.4444 110.9144 107.914 107.8847 107.8089 111.7571 121.7583 126.4681 106.1173 105.8554 113.6577 106.1835 112.5557 111.8987 119.2169 120.2166 120.5608 119.2379 119.4881 121.274 110.5667 121.748 127.6853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 81.9443 -158.5831 -41.0955 -170.4561 68.1185 -49.7217 164.6673 -15.8286 -15.1193 164.3848 -179.5201 -0.8471 0.2991 178.9721 179.8805 -1.5043 0.0559 178.6711 -177.9225 2.6757 -120.9306 66.2531 -0.3789 -178.9148 0.5783 -179.3673 -168.4794 71.8983 -43.948 10.9353 -108.687 135.4667 170.618 -66.9557 49.7277 -69.4316 52.9947 169.6781 50.1889 172.6152 -70.7014 -176.2202 2.2503 -3.1961 175.2744 175.264 -5.6419 2.3459 -178.56 -62.0245 58.1069 178.2308 176.2082 -63.6604 56.4635 58.1954 178.3268 -61.5493 1.7387 -178.3818 -176.7506 3.1289 52.1257 172.7988 -67.7139 -129.3775 -8.7043 110.783 -0.0502 179.0906 -179.1324 0.0083 -179.2817 0.6431 0.8389 -179.2363 -0.5423 179.3992 -179.0574 0.8841 178.4374 -1.4872 -0.7003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0426762047 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.023389 0.000000 5.146985 2.146521 0.000000 6.067647 2.148566 2.145750 0.000000 5.681791 3.239770 4.789922 4.607236 0.000000 8.094341 3.887392 5.660656 4.099107 3.619106 0.000000 5.898741 2.986417 4.187637 2.858749 2.781500 2.270653 0.000000 9.923017 5.602561 7.154859 5.241264 5.823654 2.206633 4.045630 0.000000 6.768080 3.032025 4.751369 3.529734 2.361790 1.400626 1.260634 3.549359 0.000000 6.840510 3.156645 5.081268 4.429702 1.387134 2.440914 2.497366 4.617000 1.506160 0.000000 5.914944 3.618997 5.069774 5.393975 1.413192 4.768186 4.087461 6.955729 3.614728 2.358979 0.000000 4.513636 2.974247 3.644674 2.952247 2.622200 3.603923 1.387732 5.429808 2.363413 3.026122 3.766124 0.000000 4.870167 4.330951 5.205740 5.924455 2.379121 5.968456 4.806862 8.174065 4.673742 3.659402 1.513343 4.054315 0.000000 3.988013 2.357382 2.354233 2.355451 3.202276 4.478067 2.428631 6.250525 3.277361 3.733496 3.945004 1.399028 4.024822 0.000000 3.984417 4.281943 4.753752 4.250674 3.042540 4.475732 2.405701 6.250515 3.269050 3.737799 4.150664 1.393231 4.103306 2.400652 0.000000 2.694904 3.411815 2.694437 3.442716 3.960433 5.818050 3.694221 7.611846 4.554783 4.810062 4.423846 2.420492 4.005303 1.389491 2.770507 0.000000 9.256773 4.655440 6.622025 5.191059 4.241186 1.382107 3.585135 2.244011 2.497718 2.876620 5.153194 4.845987 6.528842 5.651316 5.681840 6.978963 0.000000 5.668936 5.284232 6.025484 7.064256 3.733177 7.242828 6.241553 9.436266 6.017590 4.858967 2.504630 5.508164 1.520766 5.288250 5.591986 5.110203 7.645669 0.000000 8.631797 4.627621 6.096271 4.196404 4.814242 1.367016 2.774184 1.297159 2.464268 3.755137 6.033910 4.150604 7.137322 5.006493 4.986614 6.350853 2.202236 8.466594 0.000000 5.185894 1.343973 1.336017 1.338663 3.783893 4.372052 2.866353 5.950283 3.441072 3.929364 4.354126 2.504138 4.729090 1.495330 3.773743 2.495913 5.406625 5.797057 4.839881 0.000000 2.703203 4.941132 4.934562 4.936415 3.829237 5.809557 3.674165 7.604528 4.543024 4.808430 4.607009 2.414885 4.086040 2.776048 1.380159 2.404912 6.996724 5.426752 6.328297 4.271364 0.000000 1.731858 4.578967 4.075418 4.603720 4.216534 6.368613 4.166996 8.195356 5.057503 5.252841 4.720103 2.781848 4.024922 2.395105 2.389439 1.381135 7.552365 5.172469 6.906181 3.763763 1.386187 0.000000 10.269728 5.606999 7.434849 5.759887 5.531648 2.177234 4.413277 1.375348 3.546651 4.191717 6.493699 5.771467 7.848309 6.579287 6.606498 7.945161 1.353957 8.987396 2.130183 6.239558 7.960308 8.542810 0.000000 7.622921 4.230136 6.178431 5.429745 2.060480 2.626230 3.229669 4.610765 2.131958 1.097870 2.862150 3.869848 4.181031 4.744150 4.340381 5.778311 2.678373 5.295647 3.946765 5.011917 5.445619 6.067133 3.987374 0.000000 7.367503 2.798828 4.894900 4.387684 2.075127 2.736978 3.131192 4.752419 2.119387 1.099226 2.504618 3.681930 3.938139 4.064463 4.603367 5.164397 2.869980 4.904322 4.043394 3.874340 5.594271 5.822880 4.171200 1.759819 0.000000 6.834173 4.525326 6.117107 6.333131 2.071520 5.089457 4.798753 7.211965 4.117035 2.674081 1.098094 4.653887 2.155157 4.988543 4.928960 5.494548 5.221701 2.736189 6.422567 5.368614 5.438295 5.691302 6.574003 2.761172 2.783988 0.000000 6.278433 3.044240 4.560719 5.055720 2.068300 4.837297 4.298366 6.951490 3.786772 2.604583 1.098309 4.066510 2.154116 3.957659 4.741218 4.507385 5.145519 2.753779 6.085653 3.991272 5.208315 5.090812 6.454071 3.276553 2.285273 1.765522 0.000000 4.763850 5.088435 5.939201 6.466383 2.608309 6.179494 4.958343 8.365545 4.883877 3.942893 2.141199 4.168229 1.092730 4.403920 3.860555 4.316060 6.778906 2.151976 7.311342 5.353102 3.761398 3.990583 8.079829 4.281453 4.465275 2.505324 3.055170 0.000000 3.959249 3.848203 4.342900 5.246470 2.618123 5.986693 4.500127 8.155344 4.625240 3.904107 2.139168 3.532316 1.092997 3.224077 3.651457 2.998436 6.727314 2.157468 7.033628 3.996004 3.457950 3.114954 7.990738 4.634239 4.175695 3.054599 2.488510 1.754773 0.000000 4.836162 5.015082 5.723748 4.965637 3.312140 4.340319 2.626146 5.990656 3.310480 3.823467 4.534013 2.141106 4.624266 3.380932 1.081391 3.851866 5.485816 6.127141 4.796617 4.641838 2.133025 3.369328 6.344603 4.170734 4.825854 5.123906 5.250872 4.204924 4.387196 0.000000 2.824034 3.647843 2.348625 3.700084 4.735587 6.599076 4.577540 8.345828 5.379712 5.566534 4.972035 3.404255 4.463529 2.153506 3.851072 1.080662 7.710946 5.319303 7.118989 2.711015 3.379030 2.132260 8.665837 6.583828 5.754316 6.061242 4.871876 4.924107 3.387634 4.932404 0.000000 9.380353 4.747458 6.839007 5.694357 3.986719 2.171111 4.072072 3.298042 2.841780 2.624408 4.663235 5.169132 6.119947 5.913444 5.961699 7.172324 1.075853 7.097201 3.234817 5.684245 7.205507 7.728235 2.213553 2.221978 2.444952 4.552841 4.637476 6.403588 6.466178 5.794496 7.873819 0.000000 6.060106 4.963515 5.649824 6.865236 4.072162 7.345852 6.436570 9.492787 6.177998 5.033774 2.771547 5.767213 2.173446 5.345600 6.084638 5.219469 7.695992 1.091330 8.562848 5.582152 5.977171 5.541361 9.016088 5.576954 4.848420 3.091067 2.568825 3.070130 2.525712 6.716002 5.257783 7.132073 0.000000 6.604815 5.980110 6.953886 7.837252 4.064672 7.503833 6.761797 9.674114 6.372942 5.064970 2.776650 6.172471 2.171969 6.126863 6.204331 6.068343 7.743244 1.091313 8.791463 6.622334 6.148044 6.068938 9.096987 5.288171 5.104641 2.555449 3.129226 2.511616 3.072980 6.589485 6.354204 7.079046 1.761403 0.000000 5.291263 5.997613 6.423324 7.627049 4.537917 8.107568 6.895447 10.310057 6.821193 5.767232 3.456974 5.995365 2.166105 5.691464 5.914385 5.247929 8.604376 1.089742 9.280478 6.325869 5.493414 5.133604 9.937869 6.226000 5.891997 3.742733 3.751741 2.495248 2.496297 6.491337 5.366340 8.105676 1.758537 1.758554 0.000000 8.140625 4.683475 5.815105 3.800387 5.067998 2.143929 2.568116 2.117387 2.769975 4.236316 6.360177 3.818591 7.291315 4.651593 4.598372 5.932156 3.231448 8.687149 1.076692 4.588731 5.884079 6.448359 3.180513 4.576431 4.629725 6.881428 6.448433 7.425668 7.046967 4.452145 6.705023 4.220650 8.811318 9.114701 9.412046 0.000000 2.857365 5.994574 5.988536 5.987638 4.533593 6.573311 4.538717 8.320207 5.351124 5.554742 5.255832 3.390695 4.593325 3.857408 2.134924 3.386903 7.726670 5.853193 7.070140 5.352721 1.081381 2.149912 8.676808 6.048935 6.419911 5.966232 5.982525 4.038419 4.095765 2.452224 4.272902 7.915339 6.538352 6.490972 5.792932 6.616790 0.000000 11.319862 6.501362 8.365891 6.723933 6.421888 3.231008 5.483317 2.149624 4.569940 5.053002 7.283629 6.832849 8.692710 7.617537 7.656937 8.984675 2.184115 9.753485 3.154571 7.212797 9.010512 9.596528 1.077798 4.730330 4.930488 7.254590 7.205913 8.936135 8.902339 7.363876 9.682391 2.714998 9.751771 9.785427 10.739860 4.167053 9.710957 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3594002 0.1562900 0.1401680 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.191274 0.000000 5.178432 2.166819 0.000000 5.993749 2.170556 2.171564 0.000000 5.886777 4.050006 5.426023 5.346011 0.000000 8.157318 4.015387 5.918771 4.570067 3.710497 0.000000 5.947825 2.842125 4.198765 3.025452 2.964509 2.282739 0.000000 9.998597 5.249312 7.075323 5.374967 5.916009 2.225779 4.073948 0.000000 6.819863 3.350554 5.092312 4.065320 2.471818 1.419005 1.269398 3.585507 0.000000 6.934898 4.088267 5.823607 5.265208 1.406346 2.463000 2.541511 4.647850 1.526933 0.000000 5.883696 3.420352 4.735734 5.133418 1.441929 4.325480 3.494306 6.376676 3.175280 2.389488 0.000000 4.553874 2.961507 3.676507 3.051598 2.851545 3.627986 1.396037 5.465328 2.380588 3.091160 3.269864 0.000000 4.889488 4.073433 4.713259 5.597393 2.404007 5.672784 4.395586 7.747725 4.392151 3.689013 1.517957 3.687513 0.000000 4.021704 2.396063 2.377204 2.375673 3.677113 4.601658 2.426656 6.233348 3.456324 4.135729 3.556460 1.407782 3.632794 0.000000 4.020263 4.312593 4.788948 4.310054 2.975986 4.410596 2.438652 6.349760 3.127440 3.442890 3.754093 1.401331 3.884599 2.413123 0.000000 2.723739 3.519532 2.705516 3.377722 4.384601 5.927219 3.706101 7.612265 4.696520 5.147376 4.188871 2.436842 3.730861 1.395712 2.788958 0.000000 9.323029 5.217812 7.221585 5.936569 4.318678 1.394372 3.600596 2.261087 2.528110 2.918809 5.014915 4.876360 6.454199 5.914827 5.480907 7.206134 0.000000 5.267601 4.079482 4.357017 5.745719 3.763590 6.572178 5.291795 8.463800 5.399059 4.881347 2.516973 4.595776 1.529755 4.094973 5.043892 4.044056 7.407886 0.000000 8.700926 4.108369 5.884173 4.204339 4.909992 1.378460 2.797023 1.309762 2.488663 3.774162 5.349867 4.178546 6.635909 4.927044 5.132856 6.303403 2.220437 7.360342 0.000000 5.216229 1.357834 1.353226 1.362584 4.461207 4.618172 2.862132 5.868025 3.794527 4.669893 4.027153 2.524516 4.329225 1.503133 3.796609 2.498323 5.950988 4.391527 4.629959 0.000000 2.732630 5.027401 4.965133 4.929658 3.820990 5.772934 3.706590 7.698448 4.454781 4.608780 4.368082 2.427836 3.992421 2.788879 1.386357 2.421456 6.847648 5.020017 6.456563 4.290493 0.000000 1.763636 4.690542 4.091174 4.541402 4.427388 6.401165 4.184195 8.238435 5.080915 5.325749 4.538774 2.790553 3.895524 2.398597 2.397019 1.385884 7.589792 4.523439 6.942667 3.769360 1.392509 0.000000 10.340998 5.826143 7.808055 6.306441 5.611310 2.195516 4.436149 1.389831 3.583399 4.230429 6.198300 5.805964 7.648080 6.742745 6.520154 8.093557 1.360882 8.488655 2.151005 6.564495 7.900761 8.583704 0.000000 7.355139 5.110651 6.776208 6.074823 2.026948 2.790208 3.136855 4.869938 2.127737 1.094414 3.284378 3.679189 4.426516 4.897201 3.685012 5.830731 2.906446 5.751138 4.149368 5.581177 4.854395 5.795091 4.253063 0.000000 7.792157 4.239876 6.173659 5.701256 2.069882 2.597219 3.271697 4.542026 2.139724 1.096427 2.538892 3.959807 4.006075 4.823918 4.480233 5.886005 2.718532 5.000290 3.862676 5.091445 5.609162 6.205441 3.974865 1.767758 0.000000 6.890282 4.047903 5.526388 5.952609 2.076510 4.648332 4.303198 6.588714 3.730997 2.712405 1.097634 4.290981 2.172882 4.591140 4.779439 5.247975 5.080788 2.858962 5.717237 4.877658 5.423883 5.614074 6.248698 3.535687 2.426535 0.000000 5.946692 2.350625 3.857105 4.194460 2.084398 3.902421 2.982154 5.788329 2.844366 2.586991 1.093405 2.903774 2.157087 2.973514 3.772825 3.829660 4.776828 2.690082 4.712904 3.112301 4.486817 4.488437 5.814582 3.639953 2.680639 1.770064 0.000000 5.268273 5.133717 5.789913 6.644227 2.703572 6.291762 5.175528 8.431477 5.025871 4.054082 2.146020 4.483118 1.094854 4.596121 4.408269 4.585512 6.914314 2.170839 7.376799 5.399612 4.413922 4.482312 8.180119 4.593953 4.341755 2.457941 3.054597 0.000000 3.859196 4.032063 4.355379 5.166221 2.553426 5.682470 4.044685 7.772015 4.305159 3.845677 2.134284 3.055056 1.092825 2.956133 3.067188 2.831199 6.606206 2.159210 6.576602 3.946106 2.963822 2.820105 7.784219 4.504601 4.417521 3.055219 2.542914 1.761000 0.000000 4.876894 5.015297 5.758219 5.051360 2.998999 4.183580 2.661568 6.131234 3.027403 3.212479 4.111824 2.143964 4.440074 3.391708 1.082719 3.871661 5.066380 5.755970 5.027772 4.663328 2.144646 3.382011 6.139969 3.131836 4.307175 5.016217 4.267902 4.794602 3.758932 0.000000 2.860783 3.768122 2.340035 3.584179 5.238314 6.740500 4.578378 8.308066 5.570310 6.031427 4.804840 3.416702 4.201675 2.154417 3.869767 1.080818 8.040128 4.126195 7.011117 2.698758 3.400097 2.146689 8.869120 6.790790 6.671570 5.793907 4.363756 5.082013 3.414417 4.952475 0.000000 9.430515 5.741359 7.749756 6.662269 4.045916 2.175444 4.072500 3.316750 2.860018 2.673964 4.853842 5.186569 6.279883 6.299295 5.599197 7.501882 1.075806 7.334897 3.249877 6.499917 6.919141 7.751957 2.223899 2.405202 2.374358 4.789551 4.847530 6.577668 6.514119 5.079484 8.376563 0.000000 5.183623 3.257498 3.339211 4.876080 4.047153 6.308125 4.923991 8.047206 5.199137 4.988394 2.790998 4.261291 2.173614 3.507278 4.953017 3.540099 7.272441 1.094899 6.915174 3.525899 4.991779 4.328285 8.240487 5.954844 5.120079 3.275663 2.516013 3.080566 2.494373 5.774954 3.475624 7.358989 0.000000 6.353190 4.505102 5.047365 6.396384 4.135193 6.826347 5.871024 8.640570 5.784546 5.128207 2.770958 5.377311 2.182434 4.966629 5.896037 5.071511 7.514165 1.094707 7.640091 5.076785 6.001481 5.590765 8.570653 6.009303 5.016259 2.677282 2.987530 2.552507 3.078265 6.513411 5.139545 7.379612 1.770462 0.000000 4.928717 4.941424 4.813746 6.401001 4.568003 7.552999 6.110418 9.476332 6.318609 5.793517 3.469931 5.237681 2.174530 4.629339 5.508815 4.245050 8.417487 1.093017 8.336982 5.040911 5.209533 4.560597 9.520766 6.590539 5.994570 3.833674 3.719169 2.498696 2.517430 6.269453 4.174499 8.322105 1.768766 1.767759 0.000000 8.210912 3.604362 5.135089 3.281327 5.158685 2.149932 2.595490 2.133442 2.782425 4.237435 5.469100 3.844756 6.607835 4.372617 4.928539 5.732622 3.247702 7.214476 1.076812 3.924649 6.157761 6.484772 3.203051 4.739241 4.453300 5.977089 4.698239 7.453191 6.437391 5.009724 6.357492 4.231869 6.639790 7.591027 8.138949 0.000000 2.875047 6.087655 6.017747 5.976977 4.387011 6.500800 4.581248 8.449944 5.208241 5.203349 5.079922 3.407362 4.607468 3.871393 2.145793 3.401229 7.465925 5.718181 7.256251 5.372760 1.082524 2.154958 8.557449 5.256814 6.235369 6.074198 5.360579 4.803983 3.607820 2.474037 4.292664 7.435894 5.833611 6.682658 5.794533 7.029391 0.000000 11.387208 6.836226 8.844547 7.343608 6.494894 3.250268 5.504049 2.161322 4.608038 5.096763 7.089608 6.865445 8.565546 7.816847 7.528958 9.164910 2.192874 9.405577 3.174834 7.619757 8.912228 9.634179 1.078249 5.009724 4.737887 7.033672 6.759034 9.038319 8.756814 7.084191 9.941429 2.731903 9.194819 9.416221 10.450284 4.190150 9.527484 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3773427 0.1543555 0.1440652 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= 620 620 620 620 620 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 2192.6161547545 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 -0.0433824793 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2151.9338411475 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 -0.0406383130 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2185.2330047881 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 -0.0425213190 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2187.5503344423 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 -0.0429193795 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2189.6839355009 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 -0.0431150618 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2189.0148270595 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 -0.0430667652 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2191.9798155704 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 -0.0435027109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2194.6905706840 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 -0.0438910613 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2195.8339243791 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 -0.0440740257 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2208.9038522941 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 -0.0462695083 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2193.5854090284 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 -0.0439933672 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2179.1475039302 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 -0.0426459027 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.4561004555 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 -0.0452245783 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.2018380902 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 -0.0453988238 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2198.5897865953 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 -0.0451160977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2195.0063172342 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 -0.0449668420 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2196.1080763538 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 -0.0454102327 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2195.6458058422 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 -0.0461594024 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2194.1734409828 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 -0.0452980915 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2194.6264847947 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 -0.0454533346 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.3839614883 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 -0.0463003777 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2193.5908666988 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 -0.0453480291 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2196.1705262950 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 -0.0456081751 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2197.0453837992 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 -0.0457259714 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2197.9065588145 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 -0.0457914153 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2198.9618432931 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 -0.0458965043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2199.8004858712 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 -0.0459946255 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2199.7599242332 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 -0.0460059204 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.1437174880 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 -0.0462084618 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.6759473347 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 -0.0461383548 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.0972490776 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 -0.0461762752 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.2329993637 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 -0.0460562514 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.7746254458 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 -0.0462297560 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2200.4493048938 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 -0.0460767162 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.4612533360 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 -0.0461732278 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.4479110193 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 -0.0461731529 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.3782475990 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 -0.0461607416 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.4061483747 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 -0.0461656904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.4475639084 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 -0.0461716924 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.5095638948 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 -0.0461829259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.6411304471 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 -0.0462009997 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.6741382598 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 -0.0462025317 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.7030919734 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 -0.0462027350 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2201.7116387573 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 -0.0462025738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 7.07D-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= 619 619 619 619 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.68924354412 -1579.88746553897 -0.198221994845 -1580.16498022942 -0.277514690450 -1580.18923836001 -0.024258130591 -1580.20096111529 -0.011722755281 -1580.20144813906 -0.000487023771 -1580.20150507331 -0.000056934252 -1580.20151180889 -0.000006735580 -1580.20151209238 -0.000000283493 -1580.20151215633 -0.000000063941 -1580.20151216125 -0.000000004927 -1580.20151216163 -0.000000000377 -1580.20151216173 -0.000000000101 -1580.20151216149 0.000000000241 -1580.20151216174 -0.000000000249 -1580.20151216 15 1.575516425053e+03 -8.115748674126e+03 2.760547301525e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. -5.30504987e-01 2.96534371e+00 -1.84620838e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012790513 0.007316729 0.002064228 0.014207471 0.003060980 0.008025240 -0.010756248 -0.003414861 0.011017316 0.003189200 -0.015416665 -0.007287267 -0.006721799 0.003434072 -0.004310662 -0.001101770 0.002300252 0.001448965 -0.004229155 -0.005135854 -0.005160525 0.005854034 -0.012446536 -0.007377212 0.003394602 0.004109757 0.003013731 0.009426991 -0.005260854 -0.000371087 0.001043939 0.005926388 0.010246364 -0.000664677 0.000336393 -0.000964105 -0.002217005 0.000452019 -0.001297126 -0.002242422 0.000081208 -0.000207238 0.000942195 0.001666198 -0.005274437 -0.003597646 -0.001022507 0.004457281 0.007401078 0.005099263 0.006161629 -0.000971198 0.002225318 0.002829107 -0.014324701 -0.002797131 -0.006754619 -0.005403236 0.011482424 -0.006659297 -0.000252047 0.003818143 -0.003933335 0.006639380 -0.003711973 -0.000861385 0.012884525 -0.000820946 0.003253621 -0.000450297 0.001345055 -0.000613045 -0.001771865 -0.000098027 0.000724729 0.001326386 0.000302740 -0.001409733 -0.000333841 -0.001924193 -0.000540116 0.000735380 0.000327867 -0.001756815 -0.000593467 -0.001529619 -0.000383724 0.001350370 -0.000030081 -0.000315951 0.000662961 -0.001255368 0.000878089 -0.000273684 -0.000398763 -0.000078230 0.000096761 -0.001784441 0.001583371 0.001977847 0.001192976 -0.000102504 -0.002056951 0.001221485 -0.000160629 -0.000150696 0.000562765 0.000434072 -0.000761255 0.000936003 -0.000320880 0.000531353 -0.000150216 0.000002181 0.015416665 0.004890766 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20813312100 -1580.20813401737 -0.000000896367 -1580.20813401812 -0.000000000748 -1580.20813402983 -0.000000011713 -1580.20813402992 -0.000000000089 -1580.20813403007 -0.000000000152 -1580.20813403020 -0.000000000126 -1580.20813402998 0.000000000221 -1580.20813403 8 1.574844295326e+03 -8.119111652651e+03 2.762383632599e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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) PT417195.400S Mon Dec 13 16:45:15 2021 -1.75921789e-01 2.87897181e+00 -2.98874425e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.208134 4.442E-9 5.818E-6 6.9437097,-14.9247814,7.9810717,14.3419013,-1.2206427,-2.326163 C01 [X(C15H15Cl1F3N3O1)] 1.2193903 2.5951396 -0.3140985 -0.000004754 -0.000004232 0.000002847 0.000023547 0.000009380 0.000014706 -0.000004012 0.000003829 0.000009184 -0.000000529 0.000014918 0.000011243 -0.000000550 0.000006017 -0.000000871 0.000002475 0.000002995 0.000001115 0.000005812 -0.000007898 -0.000003748 0.000003694 -0.000000623 0.000012790 -0.000002341 0.000006834 0.000003500 -0.000005729 -0.000000952 -0.000000645 0.000000626 -0.000001843 -0.000008322 -0.000005918 0.000001387 0.000001247 -0.000004280 0.000000247 -0.000001548 -0.000002308 -0.000001611 0.000009164 0.000003000 -0.000010445 0.000001141 0.000002291 -0.000004536 0.000004399 0.000002042 0.000001747 0.000004431 0.000001141 0.000002013 -0.000002626 -0.000000307 -0.000000560 -0.000005650 -0.000004101 -0.000022507 -0.000021793 -0.000008963 -0.000003555 0.000002265 0.000002650 -0.000004687 -0.000001279 0.000002125 0.000003029 -0.000008640 -0.000003470 0.000000033 -0.000004798 -0.000000182 0.000001547 -0.000003665 -0.000000747 0.000005487 -0.000002966 0.000000732 0.000002528 0.000000025 -0.000000578 0.000001534 -0.000005310 -0.000000390 0.000000021 -0.000002262 -0.000001882 -0.000004130 0.000000304 0.000000857 -0.000003922 0.000004477 -0.000002674 0.000001632 -0.000004288 0.000001275 0.000002190 -0.000000501 0.000001689 0.000005138 -0.000003279 -0.000000057 0.000002530 -0.000003041 0.000002428 0.000000132 0.000003436 -0.000004043 -0.000006668 -0.000000294 0.000001428 0.000003000 -0.000000746 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-CIBELES2-301 PAULAPLA Optimization triflumizole_E CONF71 water EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF71 water 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/water/CONF71/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7636 1.3578 1.3532 1.3626 1.4063 1.4419 1.419 1.3944 1.3785 1.2694 1.396 1.3098 1.3898 1.5269 1.0944 1.0964 1.518 1.0976 1.0934 1.4078 1.4013 1.5298 1.0949 1.0928 1.3957 1.5031 1.3864 1.0827 1.3859 1.0808 1.3609 1.0758 1.0949 1.0947 1.093 1.0768 1.3925 1.0825 1.0782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.0477 127.948 125.6432 106.4085 126.474 105.6108 116.1184 113.4035 130.4757 114.7866 107.643 110.9856 107.3739 108.1808 107.5854 108.5948 108.9498 109.8367 111.336 110.3304 107.7756 119.8751 121.3291 118.4164 111.3503 109.3714 108.5725 110.5108 109.7126 107.2133 120.7348 120.248 118.9999 121.1291 118.7719 120.0928 119.1534 120.3696 120.477 105.6537 122.9301 131.3996 110.7284 111.4444 110.9144 107.914 107.8847 107.8089 111.7571 121.7583 126.4681 106.1173 105.8554 113.6577 106.1835 112.5557 111.8987 119.2169 120.2166 120.5608 119.2379 119.4881 121.274 110.5667 121.748 127.6853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 81.9443 -158.5831 -41.0955 -170.4561 68.1185 -49.7217 164.6673 -15.8286 -15.1193 164.3848 -179.5201 -0.8471 0.2991 178.9721 179.8805 -1.5043 0.0559 178.6711 -177.9225 2.6757 -120.9306 66.2531 -0.3789 -178.9148 0.5783 -179.3673 -168.4794 71.8983 -43.948 10.9353 -108.687 135.4667 170.618 -66.9557 49.7277 -69.4316 52.9947 169.6781 50.1889 172.6152 -70.7014 -176.2202 2.2503 -3.1961 175.2744 175.264 -5.6419 2.3459 -178.56 -62.0245 58.1069 178.2308 176.2082 -63.6604 56.4635 58.1954 178.3268 -61.5493 1.7387 -178.3818 -176.7506 3.1289 52.1257 172.7988 -67.7139 -129.3775 -8.7043 110.783 -0.0502 179.0906 -179.1324 0.0083 -179.2817 0.6431 0.8389 -179.2363 -0.5423 179.3992 -179.0574 0.8841 178.4374 -1.4872 -0.7003 179.3751 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00175 0.00225 0.00248 0.00325 0.00350 0.00631 0.00750 0.01221 0.01338 0.01621 0.01740 0.01774 0.01969 0.02042 0.02434 0.02554 0.02615 0.02681 0.02804 0.02936 0.03501 0.03680 0.03960 0.04419 0.04507 0.04558 0.05047 0.05260 0.05838 0.05903 0.06409 0.06676 0.06896 0.10019 0.10314 0.10581 0.10664 0.10868 0.11051 0.11236 0.11608 0.11957 0.12039 0.12065 0.12404 0.12709 0.13827 0.14283 0.15403 0.15544 0.15992 0.16683 0.18242 0.18637 0.18994 0.19421 0.19658 0.20426 0.22118 0.22685 0.23030 0.23116 0.23718 0.23984 0.24193 0.24501 0.24978 0.26751 0.28629 0.28986 0.30228 0.30882 0.31021 0.31869 0.31965 0.32541 0.32765 0.32877 0.32993 0.33175 0.33526 0.33956 0.34097 0.35057 0.35722 0.35919 0.36032 0.36175 0.36418 0.37186 0.37635 0.38109 0.39034 0.39743 0.40575 0.41496 0.42391 0.44041 0.45070 0.46083 0.46555 0.46780 0.48807 0.50774 0.51546 0.57563 0.77167 1.45484 Angle between quadratic step and forces= 69.56 degrees. 1 2 0.00016240 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 3.33279 2.56593 2.55723 2.57491 2.65761 2.72485 2.68153 2.63498 2.60491 2.39881 2.63813 2.47509 2.62640 2.88549 2.06814 2.07195 2.86852 2.07423 2.06624 2.66032 2.64813 2.89082 2.06897 2.06514 2.63751 2.84051 2.61984 2.04604 2.61894 2.04245 2.57170 2.03298 2.06906 2.06870 2.06550 2.03488 2.63146 2.04567 2.03759 1.99051 2.23311 2.19289 1.85718 2.20739 1.84326 2.02665 1.97926 2.27723 2.00340 1.87872 1.93706 1.87403 1.88811 1.87772 1.89534 1.90153 1.91701 1.94318 1.92563 1.88104 2.09222 2.11759 2.06676 1.94343 1.90889 1.89495 1.92878 1.91485 1.87123 2.10722 2.09872 2.07694 2.11410 2.07296 2.09601 2.07962 2.10085 2.10272 1.84401 2.14553 2.29336 1.93258 1.94507 1.93582 1.88345 1.88294 1.88162 1.95053 2.12508 2.20729 1.85210 1.84752 1.98370 1.85325 1.96447 1.95300 2.08073 2.09818 2.10418 2.08109 2.08546 2.11663 1.92975 2.12490 2.22853 1.43020 -2.76780 -0.71725 -2.97502 1.18889 -0.86781 2.87399 -0.27626 -0.26388 2.86906 -3.13322 -0.01478 0.00522 3.12365 3.13951 -0.02625 0.00098 3.11840 -3.10533 0.04670 -2.11064 1.15634 -0.00661 -3.12265 0.01009 -3.13055 -2.94052 1.25486 -0.76704 0.19086 -1.89695 2.36434 2.97785 -1.16860 0.86791 -1.21181 0.92493 2.96144 0.87596 3.01270 -1.23397 -3.07562 0.03927 -0.05578 3.05912 3.05893 -0.09847 0.04094 -3.11646 -1.08253 1.01416 3.11071 3.07541 -1.11108 0.98547 1.01570 3.11239 -1.07424 0.03035 -3.11335 -3.08488 0.05461 0.90976 3.01591 -1.18183 -2.25806 -0.15192 1.93353 -0.00088 3.12572 -3.12645 0.00015 -3.12906 0.01122 0.01464 -3.12826 -0.00947 3.13111 -3.12514 0.01543 3.11432 -0.02596 -0.01222 3.13069 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00018 -0.00019 -0.00019 0.00007 0.00010 0.00008 0.00003 0.00007 0.00002 0.00005 -0.00001 -0.00009 0.00001 -0.00007 0.00006 0.00001 0.00004 -0.00000 0.00001 -0.00003 -0.00000 -0.00004 -0.00007 -0.00002 0.00008 0.00003 0.00013 0.00014 0.00014 0.00017 0.00017 0.00018 -0.00006 -0.00007 -0.00008 -0.00007 -0.00007 -0.00009 -0.00008 -0.00009 -0.00010 -0.00004 -0.00003 -0.00000 0.00000 0.00005 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00009 0.00002 0.00004 0.00010 0.00003 0.00005 -0.00000 -0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 -0.00005 -0.00000 0.00004 0.00009 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00008 0.00003 -0.00009 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00007 -0.00000 -0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00018 -0.00019 -0.00019 0.00007 0.00010 0.00008 0.00003 0.00007 0.00002 0.00005 -0.00001 -0.00009 0.00001 -0.00007 0.00006 0.00001 0.00004 -0.00000 0.00001 -0.00003 -0.00000 -0.00004 -0.00007 -0.00002 0.00008 0.00003 0.00013 0.00014 0.00014 0.00017 0.00017 0.00018 -0.00006 -0.00007 -0.00008 -0.00007 -0.00007 -0.00009 -0.00008 -0.00009 -0.00010 -0.00004 -0.00003 -0.00000 0.00000 0.00005 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00009 0.00002 0.00004 0.00010 0.00003 0.00005 -0.00000 -0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 0.00002 -0.00005 -0.00000 0.00004 0.00009 -0.00003 -0.00001 -0.00001 0.00000 3.33280 2.56602 2.55726 2.57482 2.65761 2.72484 2.68154 2.63498 2.60492 2.39882 2.63815 2.47509 2.62641 2.88549 2.06814 2.07195 2.86853 2.07423 2.06623 2.66032 2.64811 2.89081 2.06898 2.06514 2.63750 2.84050 2.61985 2.04604 2.61895 2.04245 2.57169 2.03298 2.06906 2.06870 2.06550 2.03488 2.63145 2.04567 2.03759 1.99049 2.23312 2.19288 1.85718 2.20732 1.84325 2.02663 1.97926 2.27726 2.00345 1.87871 1.93706 1.87401 1.88810 1.87773 1.89533 1.90154 1.91703 1.94316 1.92563 1.88104 2.09223 2.11757 2.06677 1.94343 1.90887 1.89495 1.92878 1.91486 1.87122 2.10721 2.09873 2.07694 2.11410 2.07296 2.09602 2.07962 2.10084 2.10272 1.84401 2.14552 2.29336 1.93258 1.94507 1.93581 1.88346 1.88294 1.88162 1.95053 2.12508 2.20728 1.85207 1.84756 1.98368 1.85327 1.96444 1.95303 2.08072 2.09817 2.10419 2.08108 2.08546 2.11664 1.92975 2.12490 2.22853 1.43001 -2.76799 -0.71744 -2.97495 1.18899 -0.86772 2.87402 -0.27619 -0.26386 2.86911 -3.13322 -0.01487 0.00523 3.12358 3.13956 -0.02625 0.00102 3.11840 -3.10533 0.04667 -2.11064 1.15629 -0.00669 -3.12268 0.01017 -3.13052 -2.94039 1.25500 -0.76689 0.19103 -1.89677 2.36452 2.97778 -1.16867 0.86783 -1.21188 0.92486 2.96135 0.87588 3.01262 -1.23407 -3.07566 0.03924 -0.05579 3.05912 3.05898 -0.09846 0.04096 -3.11649 -1.08255 1.01414 3.11070 3.07542 -1.11107 0.98548 1.01569 3.11239 -1.07424 0.03033 -3.11336 -3.08490 0.05459 0.90985 3.01593 -1.18179 -2.25797 -0.15189 1.93357 -0.00088 3.12570 -3.12641 0.00017 -3.12902 0.01124 0.01468 -3.12824 -0.00952 3.13110 -3.12510 0.01552 3.11429 -0.02597 -0.01224 3.13069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.000669 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.191159e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7636 1.3578 1.3532 1.3626 1.4063 1.4419 1.419 1.3944 1.3785 1.2694 1.396 1.3098 1.3898 1.5269 1.0944 1.0964 1.518 1.0976 1.0934 1.4078 1.4013 1.5298 1.0949 1.0928 1.3957 1.5031 1.3864 1.0827 1.3859 1.0808 1.3609 1.0758 1.0949 1.0947 1.093 1.0768 1.3925 1.0825 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.0477 127.948 125.6432 106.4085 126.474 105.6108 116.1184 113.4035 130.4757 114.7866 107.643 110.9856 107.3739 108.1808 107.5854 108.5948 108.9498 109.8367 111.336 110.3304 107.7756 119.8751 121.3291 118.4164 111.3503 109.3714 108.5725 110.5108 109.7126 107.2133 120.7348 120.248 118.9999 121.1291 118.7719 120.0928 119.1534 120.3696 120.477 105.6537 122.9301 131.3996 110.7284 111.4444 110.9144 107.914 107.8847 107.8089 111.7571 121.7583 126.4681 106.1173 105.8554 113.6577 106.1835 112.5557 111.8987 119.2169 120.2166 120.5608 119.2379 119.4881 121.274 110.5667 121.748 127.6853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 81.9443 -158.5831 -41.0955 -170.4561 68.1185 -49.7217 164.6673 -15.8286 -15.1193 164.3848 -179.5201 -0.8471 0.2991 178.9721 179.8805 -1.5043 0.0559 178.6711 -177.9225 2.6757 -120.9306 66.2531 -0.3789 -178.9148 0.5783 -179.3673 -168.4794 71.8983 -43.948 10.9353 -108.687 135.4667 170.618 -66.9557 49.7277 -69.4316 52.9947 169.6781 50.1889 172.6152 -70.7014 -176.2202 2.2503 -3.1961 175.2744 175.264 -5.6419 2.3459 -178.56 -62.0245 58.1069 178.2308 176.2082 -63.6604 56.4635 58.1954 178.3268 -61.5493 1.7387 -178.3818 -176.7506 3.1289 52.1257 172.7988 -67.7139 -129.3775 -8.7043 110.783 -0.0502 179.0906 -179.1324 0.0083 -179.2817 0.6431 0.8389 -179.2363 -0.5423 179.3992 -179.0574 0.8841 178.4374 -1.4872 -0.7003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2201.7116387573 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 -0.0462025738 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.191274 0.000000 5.178432 2.166819 0.000000 5.993749 2.170556 2.171564 0.000000 5.886777 4.050006 5.426023 5.346011 0.000000 8.157318 4.015387 5.918771 4.570067 3.710497 0.000000 5.947825 2.842125 4.198765 3.025452 2.964509 2.282739 0.000000 9.998597 5.249312 7.075323 5.374967 5.916009 2.225779 4.073948 0.000000 6.819863 3.350554 5.092312 4.065320 2.471818 1.419005 1.269398 3.585507 0.000000 6.934898 4.088267 5.823607 5.265208 1.406346 2.463000 2.541511 4.647850 1.526933 0.000000 5.883696 3.420352 4.735734 5.133418 1.441929 4.325480 3.494306 6.376676 3.175280 2.389488 0.000000 4.553874 2.961507 3.676507 3.051598 2.851545 3.627986 1.396037 5.465328 2.380588 3.091160 3.269864 0.000000 4.889488 4.073433 4.713259 5.597393 2.404007 5.672784 4.395586 7.747725 4.392151 3.689013 1.517957 3.687513 0.000000 4.021704 2.396063 2.377204 2.375673 3.677113 4.601658 2.426656 6.233348 3.456324 4.135729 3.556460 1.407782 3.632794 0.000000 4.020263 4.312593 4.788948 4.310054 2.975986 4.410596 2.438652 6.349760 3.127440 3.442890 3.754093 1.401331 3.884599 2.413123 0.000000 2.723739 3.519532 2.705516 3.377722 4.384601 5.927219 3.706101 7.612265 4.696520 5.147376 4.188871 2.436842 3.730861 1.395712 2.788958 0.000000 9.323029 5.217812 7.221585 5.936569 4.318678 1.394372 3.600596 2.261087 2.528110 2.918809 5.014915 4.876360 6.454199 5.914827 5.480907 7.206134 0.000000 5.267601 4.079482 4.357017 5.745719 3.763590 6.572178 5.291795 8.463800 5.399059 4.881347 2.516973 4.595776 1.529755 4.094973 5.043892 4.044056 7.407886 0.000000 8.700926 4.108369 5.884173 4.204339 4.909992 1.378460 2.797023 1.309762 2.488663 3.774162 5.349867 4.178546 6.635909 4.927044 5.132856 6.303403 2.220437 7.360342 0.000000 5.216229 1.357834 1.353226 1.362584 4.461207 4.618172 2.862132 5.868025 3.794527 4.669893 4.027153 2.524516 4.329225 1.503133 3.796609 2.498323 5.950988 4.391527 4.629959 0.000000 2.732630 5.027401 4.965133 4.929658 3.820990 5.772934 3.706590 7.698448 4.454781 4.608780 4.368082 2.427836 3.992421 2.788879 1.386357 2.421456 6.847648 5.020017 6.456563 4.290493 0.000000 1.763636 4.690542 4.091174 4.541402 4.427388 6.401165 4.184195 8.238435 5.080915 5.325749 4.538774 2.790553 3.895524 2.398597 2.397019 1.385884 7.589792 4.523439 6.942667 3.769360 1.392509 0.000000 10.340998 5.826143 7.808055 6.306441 5.611310 2.195516 4.436149 1.389831 3.583399 4.230429 6.198300 5.805964 7.648080 6.742745 6.520154 8.093557 1.360882 8.488655 2.151005 6.564495 7.900761 8.583704 0.000000 7.355139 5.110651 6.776208 6.074823 2.026948 2.790208 3.136855 4.869938 2.127737 1.094414 3.284378 3.679189 4.426516 4.897201 3.685012 5.830731 2.906446 5.751138 4.149368 5.581177 4.854395 5.795091 4.253063 0.000000 7.792157 4.239876 6.173659 5.701256 2.069882 2.597219 3.271697 4.542026 2.139724 1.096427 2.538892 3.959807 4.006075 4.823918 4.480233 5.886005 2.718532 5.000290 3.862676 5.091445 5.609162 6.205441 3.974865 1.767758 0.000000 6.890282 4.047903 5.526388 5.952609 2.076510 4.648332 4.303198 6.588714 3.730997 2.712405 1.097634 4.290981 2.172882 4.591140 4.779439 5.247975 5.080788 2.858962 5.717237 4.877658 5.423883 5.614074 6.248698 3.535687 2.426535 0.000000 5.946692 2.350625 3.857105 4.194460 2.084398 3.902421 2.982154 5.788329 2.844366 2.586991 1.093405 2.903774 2.157087 2.973514 3.772825 3.829660 4.776828 2.690082 4.712904 3.112301 4.486817 4.488437 5.814582 3.639953 2.680639 1.770064 0.000000 5.268273 5.133717 5.789913 6.644227 2.703572 6.291762 5.175528 8.431477 5.025871 4.054082 2.146020 4.483118 1.094854 4.596121 4.408269 4.585512 6.914314 2.170839 7.376799 5.399612 4.413922 4.482312 8.180119 4.593953 4.341755 2.457941 3.054597 0.000000 3.859196 4.032063 4.355379 5.166221 2.553426 5.682470 4.044685 7.772015 4.305159 3.845677 2.134284 3.055056 1.092825 2.956133 3.067188 2.831199 6.606206 2.159210 6.576602 3.946106 2.963822 2.820105 7.784219 4.504601 4.417521 3.055219 2.542914 1.761000 0.000000 4.876894 5.015297 5.758219 5.051360 2.998999 4.183580 2.661568 6.131234 3.027403 3.212479 4.111824 2.143964 4.440074 3.391708 1.082719 3.871661 5.066380 5.755970 5.027772 4.663328 2.144646 3.382011 6.139969 3.131836 4.307175 5.016217 4.267902 4.794602 3.758932 0.000000 2.860783 3.768122 2.340035 3.584179 5.238314 6.740500 4.578378 8.308066 5.570310 6.031427 4.804840 3.416702 4.201675 2.154417 3.869767 1.080818 8.040128 4.126195 7.011117 2.698758 3.400097 2.146689 8.869120 6.790790 6.671570 5.793907 4.363756 5.082013 3.414417 4.952475 0.000000 9.430515 5.741359 7.749756 6.662269 4.045916 2.175444 4.072500 3.316750 2.860018 2.673964 4.853842 5.186569 6.279883 6.299295 5.599197 7.501882 1.075806 7.334897 3.249877 6.499917 6.919141 7.751957 2.223899 2.405202 2.374358 4.789551 4.847530 6.577668 6.514119 5.079484 8.376563 0.000000 5.183623 3.257498 3.339211 4.876080 4.047153 6.308125 4.923991 8.047206 5.199137 4.988394 2.790998 4.261291 2.173614 3.507278 4.953017 3.540099 7.272441 1.094899 6.915174 3.525899 4.991779 4.328285 8.240487 5.954844 5.120079 3.275663 2.516013 3.080566 2.494373 5.774954 3.475624 7.358989 0.000000 6.353190 4.505102 5.047365 6.396384 4.135193 6.826347 5.871024 8.640570 5.784546 5.128207 2.770958 5.377311 2.182434 4.966629 5.896037 5.071511 7.514165 1.094707 7.640091 5.076785 6.001481 5.590765 8.570653 6.009303 5.016259 2.677282 2.987530 2.552507 3.078265 6.513411 5.139545 7.379612 1.770462 0.000000 4.928717 4.941424 4.813746 6.401001 4.568003 7.552999 6.110418 9.476332 6.318609 5.793517 3.469931 5.237681 2.174530 4.629339 5.508815 4.245050 8.417487 1.093017 8.336982 5.040911 5.209533 4.560597 9.520766 6.590539 5.994570 3.833674 3.719169 2.498696 2.517430 6.269453 4.174499 8.322105 1.768766 1.767759 0.000000 8.210912 3.604362 5.135089 3.281327 5.158685 2.149932 2.595490 2.133442 2.782425 4.237435 5.469100 3.844756 6.607835 4.372617 4.928539 5.732622 3.247702 7.214476 1.076812 3.924649 6.157761 6.484772 3.203051 4.739241 4.453300 5.977089 4.698239 7.453191 6.437391 5.009724 6.357492 4.231869 6.639790 7.591027 8.138949 0.000000 2.875047 6.087655 6.017747 5.976977 4.387011 6.500800 4.581248 8.449944 5.208241 5.203349 5.079922 3.407362 4.607468 3.871393 2.145793 3.401229 7.465925 5.718181 7.256251 5.372760 1.082524 2.154958 8.557449 5.256814 6.235369 6.074198 5.360579 4.803983 3.607820 2.474037 4.292664 7.435894 5.833611 6.682658 5.794533 7.029391 0.000000 11.387208 6.836226 8.844547 7.343608 6.494894 3.250268 5.504049 2.161322 4.608038 5.096763 7.089608 6.865445 8.565546 7.816847 7.528958 9.164910 2.192874 9.405577 3.174834 7.619757 8.912228 9.634179 1.078249 5.009724 4.737887 7.033672 6.759034 9.038319 8.756814 7.084191 9.941429 2.731903 9.194819 9.416221 10.450284 4.190150 9.527484 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3773427 0.1543555 0.1440652 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= 7.07D-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= 620 619 619 619 620 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20813403026 -1580.20813403 1 1.574844294550e+03 -8.119111655761e+03 2.762383636486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11766 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.23D+02 8.50D+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= 4.29D+01 9.30D-01. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.70D-01 6.82D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.87D-03 3.82D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 5.75D-06 1.95D-04. 106 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.25D-08 8.86D-06. 47 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 1.98D-11 4.86D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 2.90D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.860 6.923 271.623 12.390 -23.751 242.930 422.643 6.303 293.073 11.958 -30.314 257.603 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT101594.500S Mon Dec 13 17:56:01 2021 -1.75922836e-01 2.87897118e+00 -2.98871271e-02 4.24859623e+02 6.92263352e+00 2.71623016e+02 1.23903990e+01 -2.37510312e+01 2.42929991e+02 -10.8571 -0.0017 -0.0015 -0.0007 1.6448 7.3023 25.4324 29.2758 37.3042 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 25.0202 29.1346 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0.000001275 0.000002191 -0.000000502 0.000001688 0.000005138 -0.000003280 -0.000000055 0.000002528 -0.000003042 0.000002436 0.000000135 0.000003434 -0.000004041 -0.000006668 -0.000000296 0.000001429 0.000003000 -0.000000746 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 13-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=Water) 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/water/CONF71/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF71 water 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 2201.7116387573 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 -0.0462025738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.191274 0.000000 5.178432 2.166819 0.000000 5.993749 2.170556 2.171564 0.000000 5.886777 4.050006 5.426023 5.346011 0.000000 8.157318 4.015387 5.918771 4.570067 3.710497 0.000000 5.947825 2.842125 4.198765 3.025452 2.964509 2.282739 0.000000 9.998597 5.249312 7.075323 5.374967 5.916009 2.225779 4.073948 0.000000 6.819863 3.350554 5.092312 4.065320 2.471818 1.419005 1.269398 3.585507 0.000000 6.934898 4.088267 5.823607 5.265208 1.406346 2.463000 2.541511 4.647850 1.526933 0.000000 5.883696 3.420352 4.735734 5.133418 1.441929 4.325480 3.494306 6.376676 3.175280 2.389488 0.000000 4.553874 2.961507 3.676507 3.051598 2.851545 3.627986 1.396037 5.465328 2.380588 3.091160 3.269864 0.000000 4.889488 4.073433 4.713259 5.597393 2.404007 5.672784 4.395586 7.747725 4.392151 3.689013 1.517957 3.687513 0.000000 4.021704 2.396063 2.377204 2.375673 3.677113 4.601658 2.426656 6.233348 3.456324 4.135729 3.556460 1.407782 3.632794 0.000000 4.020263 4.312593 4.788948 4.310054 2.975986 4.410596 2.438652 6.349760 3.127440 3.442890 3.754093 1.401331 3.884599 2.413123 0.000000 2.723739 3.519532 2.705516 3.377722 4.384601 5.927219 3.706101 7.612265 4.696520 5.147376 4.188871 2.436842 3.730861 1.395712 2.788958 0.000000 9.323029 5.217812 7.221585 5.936569 4.318678 1.394372 3.600596 2.261087 2.528110 2.918809 5.014915 4.876360 6.454199 5.914827 5.480907 7.206134 0.000000 5.267601 4.079482 4.357017 5.745719 3.763590 6.572178 5.291795 8.463800 5.399059 4.881347 2.516973 4.595776 1.529755 4.094973 5.043892 4.044056 7.407886 0.000000 8.700926 4.108369 5.884173 4.204339 4.909992 1.378460 2.797023 1.309762 2.488663 3.774162 5.349867 4.178546 6.635909 4.927044 5.132856 6.303403 2.220437 7.360342 0.000000 5.216229 1.357834 1.353226 1.362584 4.461207 4.618172 2.862132 5.868025 3.794527 4.669893 4.027153 2.524516 4.329225 1.503133 3.796609 2.498323 5.950988 4.391527 4.629959 0.000000 2.732630 5.027401 4.965133 4.929658 3.820990 5.772934 3.706590 7.698448 4.454781 4.608780 4.368082 2.427836 3.992421 2.788879 1.386357 2.421456 6.847648 5.020017 6.456563 4.290493 0.000000 1.763636 4.690542 4.091174 4.541402 4.427388 6.401165 4.184195 8.238435 5.080915 5.325749 4.538774 2.790553 3.895524 2.398597 2.397019 1.385884 7.589792 4.523439 6.942667 3.769360 1.392509 0.000000 10.340998 5.826143 7.808055 6.306441 5.611310 2.195516 4.436149 1.389831 3.583399 4.230429 6.198300 5.805964 7.648080 6.742745 6.520154 8.093557 1.360882 8.488655 2.151005 6.564495 7.900761 8.583704 0.000000 7.355139 5.110651 6.776208 6.074823 2.026948 2.790208 3.136855 4.869938 2.127737 1.094414 3.284378 3.679189 4.426516 4.897201 3.685012 5.830731 2.906446 5.751138 4.149368 5.581177 4.854395 5.795091 4.253063 0.000000 7.792157 4.239876 6.173659 5.701256 2.069882 2.597219 3.271697 4.542026 2.139724 1.096427 2.538892 3.959807 4.006075 4.823918 4.480233 5.886005 2.718532 5.000290 3.862676 5.091445 5.609162 6.205441 3.974865 1.767758 0.000000 6.890282 4.047903 5.526388 5.952609 2.076510 4.648332 4.303198 6.588714 3.730997 2.712405 1.097634 4.290981 2.172882 4.591140 4.779439 5.247975 5.080788 2.858962 5.717237 4.877658 5.423883 5.614074 6.248698 3.535687 2.426535 0.000000 5.946692 2.350625 3.857105 4.194460 2.084398 3.902421 2.982154 5.788329 2.844366 2.586991 1.093405 2.903774 2.157087 2.973514 3.772825 3.829660 4.776828 2.690082 4.712904 3.112301 4.486817 4.488437 5.814582 3.639953 2.680639 1.770064 0.000000 5.268273 5.133717 5.789913 6.644227 2.703572 6.291762 5.175528 8.431477 5.025871 4.054082 2.146020 4.483118 1.094854 4.596121 4.408269 4.585512 6.914314 2.170839 7.376799 5.399612 4.413922 4.482312 8.180119 4.593953 4.341755 2.457941 3.054597 0.000000 3.859196 4.032063 4.355379 5.166221 2.553426 5.682470 4.044685 7.772015 4.305159 3.845677 2.134284 3.055056 1.092825 2.956133 3.067188 2.831199 6.606206 2.159210 6.576602 3.946106 2.963822 2.820105 7.784219 4.504601 4.417521 3.055219 2.542914 1.761000 0.000000 4.876894 5.015297 5.758219 5.051360 2.998999 4.183580 2.661568 6.131234 3.027403 3.212479 4.111824 2.143964 4.440074 3.391708 1.082719 3.871661 5.066380 5.755970 5.027772 4.663328 2.144646 3.382011 6.139969 3.131836 4.307175 5.016217 4.267902 4.794602 3.758932 0.000000 2.860783 3.768122 2.340035 3.584179 5.238314 6.740500 4.578378 8.308066 5.570310 6.031427 4.804840 3.416702 4.201675 2.154417 3.869767 1.080818 8.040128 4.126195 7.011117 2.698758 3.400097 2.146689 8.869120 6.790790 6.671570 5.793907 4.363756 5.082013 3.414417 4.952475 0.000000 9.430515 5.741359 7.749756 6.662269 4.045916 2.175444 4.072500 3.316750 2.860018 2.673964 4.853842 5.186569 6.279883 6.299295 5.599197 7.501882 1.075806 7.334897 3.249877 6.499917 6.919141 7.751957 2.223899 2.405202 2.374358 4.789551 4.847530 6.577668 6.514119 5.079484 8.376563 0.000000 5.183623 3.257498 3.339211 4.876080 4.047153 6.308125 4.923991 8.047206 5.199137 4.988394 2.790998 4.261291 2.173614 3.507278 4.953017 3.540099 7.272441 1.094899 6.915174 3.525899 4.991779 4.328285 8.240487 5.954844 5.120079 3.275663 2.516013 3.080566 2.494373 5.774954 3.475624 7.358989 0.000000 6.353190 4.505102 5.047365 6.396384 4.135193 6.826347 5.871024 8.640570 5.784546 5.128207 2.770958 5.377311 2.182434 4.966629 5.896037 5.071511 7.514165 1.094707 7.640091 5.076785 6.001481 5.590765 8.570653 6.009303 5.016259 2.677282 2.987530 2.552507 3.078265 6.513411 5.139545 7.379612 1.770462 0.000000 4.928717 4.941424 4.813746 6.401001 4.568003 7.552999 6.110418 9.476332 6.318609 5.793517 3.469931 5.237681 2.174530 4.629339 5.508815 4.245050 8.417487 1.093017 8.336982 5.040911 5.209533 4.560597 9.520766 6.590539 5.994570 3.833674 3.719169 2.498696 2.517430 6.269453 4.174499 8.322105 1.768766 1.767759 0.000000 8.210912 3.604362 5.135089 3.281327 5.158685 2.149932 2.595490 2.133442 2.782425 4.237435 5.469100 3.844756 6.607835 4.372617 4.928539 5.732622 3.247702 7.214476 1.076812 3.924649 6.157761 6.484772 3.203051 4.739241 4.453300 5.977089 4.698239 7.453191 6.437391 5.009724 6.357492 4.231869 6.639790 7.591027 8.138949 0.000000 2.875047 6.087655 6.017747 5.976977 4.387011 6.500800 4.581248 8.449944 5.208241 5.203349 5.079922 3.407362 4.607468 3.871393 2.145793 3.401229 7.465925 5.718181 7.256251 5.372760 1.082524 2.154958 8.557449 5.256814 6.235369 6.074198 5.360579 4.803983 3.607820 2.474037 4.292664 7.435894 5.833611 6.682658 5.794533 7.029391 0.000000 11.387208 6.836226 8.844547 7.343608 6.494894 3.250268 5.504049 2.161322 4.608038 5.096763 7.089608 6.865445 8.565546 7.816847 7.528958 9.164910 2.192874 9.405577 3.174834 7.619757 8.912228 9.634179 1.078249 5.009724 4.737887 7.033672 6.759034 9.038319 8.756814 7.084191 9.941429 2.731903 9.194819 9.416221 10.450284 4.190150 9.527484 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3773427 0.1543555 0.1440652 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= 7.07D-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= 619 619 619 619 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20813403025 -1580.20813403033 -0.000000000083 -1580.20813403 2 1.574844295036e+03 -8.119111656420e+03 2.762383636658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. PT1506.300S Mon Dec 13 17:57:13 2021 GINC-CIBELES2-301 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF71 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.208134 RMSD=3.255e-09 Dipole=1.2193898,2.5951397,-0.3140983 Quadrupole=6.9437098,-14.9247812,7.9810714,14.3419015,-1.2206424,-2.3261625 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.3279819153 2.4866379573 -0.5891505572 0 0.0347233856 -1.1077895095 1.9364722192 0 -2.0998037971 -1.1877951729 2.3004732885 0 -1.2123434023 -2.4494679552 0.7719819715 0 1.5230169266 2.0599462811 -0.1014147298 0 2.8912282708 -1.3002934432 -0.8789596766 0 0.6906832275 -0.6986106366 -0.7984795212 0 3.7934646029 -3.3327395057 -0.9750118722 0 1.8944066553 -0.3012273798 -0.7313446996 0 2.4655437444 1.0962155808 -0.5022576106 0 1.2230503382 2.0374770086 1.3087893897 0 -0.4521785467 0.0996183092 -0.7235308263 0 0.0365880664 2.948748104 1.5658613998 0 -1.4039177547 -0.1315829535 0.2877002681 0 -0.75364986 1.0360014654 -1.7215439905 0 -2.5896770565 0.603236748 0.3327215089 0 4.2497772586 -1.1242564946 -1.1390140103 0 -0.4821307288 2.7973748578 2.9970028392 0 2.6843460371 -2.6603988948 -0.7925570207 0 -1.17008015 -1.2014753263 1.317291388 0 -1.9372457036 1.7573226435 -1.6935729509 0 -2.8392160877 1.5433867327 -0.6544574969 0 4.7772346522 -2.3772534902 -1.2005630057 0 2.9000047041 1.4309846112 -1.4493134325 0 3.2807848774 1.0173362345 0.2266544736 0 2.1086132045 2.3677909927 1.8668850582 0 0.9924500151 1.0158476272 1.6228444609 0 0.3265729105 3.9862975011 1.3706564907 0 -0.7563894831 2.6958797971 0.857687609 0 -0.0358958407 1.2011266273 -2.5151702237 0 -3.3044624802 0.4390603603 1.1266333901 0 4.6988244894 -0.1559311956 -1.2734070536 0 -0.835695263 1.7765545913 3.1751102601 0 0.2998125864 3.0158222708 3.7313250285 0 -1.3160211596 3.4788308365 3.1838982798 0 1.7139475534 -3.0733953681 -0.5751059627 0 -2.1485184355 2.4876287769 -2.4642058067 0 5.8017546025 -2.6524060194 -1.3936170682 Gaussian 16 13-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=Water) 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/water/CONF71/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF71 water 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 2201.7116387573 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 -0.0462025738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.191274 0.000000 5.178432 2.166819 0.000000 5.993749 2.170556 2.171564 0.000000 5.886777 4.050006 5.426023 5.346011 0.000000 8.157318 4.015387 5.918771 4.570067 3.710497 0.000000 5.947825 2.842125 4.198765 3.025452 2.964509 2.282739 0.000000 9.998597 5.249312 7.075323 5.374967 5.916009 2.225779 4.073948 0.000000 6.819863 3.350554 5.092312 4.065320 2.471818 1.419005 1.269398 3.585507 0.000000 6.934898 4.088267 5.823607 5.265208 1.406346 2.463000 2.541511 4.647850 1.526933 0.000000 5.883696 3.420352 4.735734 5.133418 1.441929 4.325480 3.494306 6.376676 3.175280 2.389488 0.000000 4.553874 2.961507 3.676507 3.051598 2.851545 3.627986 1.396037 5.465328 2.380588 3.091160 3.269864 0.000000 4.889488 4.073433 4.713259 5.597393 2.404007 5.672784 4.395586 7.747725 4.392151 3.689013 1.517957 3.687513 0.000000 4.021704 2.396063 2.377204 2.375673 3.677113 4.601658 2.426656 6.233348 3.456324 4.135729 3.556460 1.407782 3.632794 0.000000 4.020263 4.312593 4.788948 4.310054 2.975986 4.410596 2.438652 6.349760 3.127440 3.442890 3.754093 1.401331 3.884599 2.413123 0.000000 2.723739 3.519532 2.705516 3.377722 4.384601 5.927219 3.706101 7.612265 4.696520 5.147376 4.188871 2.436842 3.730861 1.395712 2.788958 0.000000 9.323029 5.217812 7.221585 5.936569 4.318678 1.394372 3.600596 2.261087 2.528110 2.918809 5.014915 4.876360 6.454199 5.914827 5.480907 7.206134 0.000000 5.267601 4.079482 4.357017 5.745719 3.763590 6.572178 5.291795 8.463800 5.399059 4.881347 2.516973 4.595776 1.529755 4.094973 5.043892 4.044056 7.407886 0.000000 8.700926 4.108369 5.884173 4.204339 4.909992 1.378460 2.797023 1.309762 2.488663 3.774162 5.349867 4.178546 6.635909 4.927044 5.132856 6.303403 2.220437 7.360342 0.000000 5.216229 1.357834 1.353226 1.362584 4.461207 4.618172 2.862132 5.868025 3.794527 4.669893 4.027153 2.524516 4.329225 1.503133 3.796609 2.498323 5.950988 4.391527 4.629959 0.000000 2.732630 5.027401 4.965133 4.929658 3.820990 5.772934 3.706590 7.698448 4.454781 4.608780 4.368082 2.427836 3.992421 2.788879 1.386357 2.421456 6.847648 5.020017 6.456563 4.290493 0.000000 1.763636 4.690542 4.091174 4.541402 4.427388 6.401165 4.184195 8.238435 5.080915 5.325749 4.538774 2.790553 3.895524 2.398597 2.397019 1.385884 7.589792 4.523439 6.942667 3.769360 1.392509 0.000000 10.340998 5.826143 7.808055 6.306441 5.611310 2.195516 4.436149 1.389831 3.583399 4.230429 6.198300 5.805964 7.648080 6.742745 6.520154 8.093557 1.360882 8.488655 2.151005 6.564495 7.900761 8.583704 0.000000 7.355139 5.110651 6.776208 6.074823 2.026948 2.790208 3.136855 4.869938 2.127737 1.094414 3.284378 3.679189 4.426516 4.897201 3.685012 5.830731 2.906446 5.751138 4.149368 5.581177 4.854395 5.795091 4.253063 0.000000 7.792157 4.239876 6.173659 5.701256 2.069882 2.597219 3.271697 4.542026 2.139724 1.096427 2.538892 3.959807 4.006075 4.823918 4.480233 5.886005 2.718532 5.000290 3.862676 5.091445 5.609162 6.205441 3.974865 1.767758 0.000000 6.890282 4.047903 5.526388 5.952609 2.076510 4.648332 4.303198 6.588714 3.730997 2.712405 1.097634 4.290981 2.172882 4.591140 4.779439 5.247975 5.080788 2.858962 5.717237 4.877658 5.423883 5.614074 6.248698 3.535687 2.426535 0.000000 5.946692 2.350625 3.857105 4.194460 2.084398 3.902421 2.982154 5.788329 2.844366 2.586991 1.093405 2.903774 2.157087 2.973514 3.772825 3.829660 4.776828 2.690082 4.712904 3.112301 4.486817 4.488437 5.814582 3.639953 2.680639 1.770064 0.000000 5.268273 5.133717 5.789913 6.644227 2.703572 6.291762 5.175528 8.431477 5.025871 4.054082 2.146020 4.483118 1.094854 4.596121 4.408269 4.585512 6.914314 2.170839 7.376799 5.399612 4.413922 4.482312 8.180119 4.593953 4.341755 2.457941 3.054597 0.000000 3.859196 4.032063 4.355379 5.166221 2.553426 5.682470 4.044685 7.772015 4.305159 3.845677 2.134284 3.055056 1.092825 2.956133 3.067188 2.831199 6.606206 2.159210 6.576602 3.946106 2.963822 2.820105 7.784219 4.504601 4.417521 3.055219 2.542914 1.761000 0.000000 4.876894 5.015297 5.758219 5.051360 2.998999 4.183580 2.661568 6.131234 3.027403 3.212479 4.111824 2.143964 4.440074 3.391708 1.082719 3.871661 5.066380 5.755970 5.027772 4.663328 2.144646 3.382011 6.139969 3.131836 4.307175 5.016217 4.267902 4.794602 3.758932 0.000000 2.860783 3.768122 2.340035 3.584179 5.238314 6.740500 4.578378 8.308066 5.570310 6.031427 4.804840 3.416702 4.201675 2.154417 3.869767 1.080818 8.040128 4.126195 7.011117 2.698758 3.400097 2.146689 8.869120 6.790790 6.671570 5.793907 4.363756 5.082013 3.414417 4.952475 0.000000 9.430515 5.741359 7.749756 6.662269 4.045916 2.175444 4.072500 3.316750 2.860018 2.673964 4.853842 5.186569 6.279883 6.299295 5.599197 7.501882 1.075806 7.334897 3.249877 6.499917 6.919141 7.751957 2.223899 2.405202 2.374358 4.789551 4.847530 6.577668 6.514119 5.079484 8.376563 0.000000 5.183623 3.257498 3.339211 4.876080 4.047153 6.308125 4.923991 8.047206 5.199137 4.988394 2.790998 4.261291 2.173614 3.507278 4.953017 3.540099 7.272441 1.094899 6.915174 3.525899 4.991779 4.328285 8.240487 5.954844 5.120079 3.275663 2.516013 3.080566 2.494373 5.774954 3.475624 7.358989 0.000000 6.353190 4.505102 5.047365 6.396384 4.135193 6.826347 5.871024 8.640570 5.784546 5.128207 2.770958 5.377311 2.182434 4.966629 5.896037 5.071511 7.514165 1.094707 7.640091 5.076785 6.001481 5.590765 8.570653 6.009303 5.016259 2.677282 2.987530 2.552507 3.078265 6.513411 5.139545 7.379612 1.770462 0.000000 4.928717 4.941424 4.813746 6.401001 4.568003 7.552999 6.110418 9.476332 6.318609 5.793517 3.469931 5.237681 2.174530 4.629339 5.508815 4.245050 8.417487 1.093017 8.336982 5.040911 5.209533 4.560597 9.520766 6.590539 5.994570 3.833674 3.719169 2.498696 2.517430 6.269453 4.174499 8.322105 1.768766 1.767759 0.000000 8.210912 3.604362 5.135089 3.281327 5.158685 2.149932 2.595490 2.133442 2.782425 4.237435 5.469100 3.844756 6.607835 4.372617 4.928539 5.732622 3.247702 7.214476 1.076812 3.924649 6.157761 6.484772 3.203051 4.739241 4.453300 5.977089 4.698239 7.453191 6.437391 5.009724 6.357492 4.231869 6.639790 7.591027 8.138949 0.000000 2.875047 6.087655 6.017747 5.976977 4.387011 6.500800 4.581248 8.449944 5.208241 5.203349 5.079922 3.407362 4.607468 3.871393 2.145793 3.401229 7.465925 5.718181 7.256251 5.372760 1.082524 2.154958 8.557449 5.256814 6.235369 6.074198 5.360579 4.803983 3.607820 2.474037 4.292664 7.435894 5.833611 6.682658 5.794533 7.029391 0.000000 11.387208 6.836226 8.844547 7.343608 6.494894 3.250268 5.504049 2.161322 4.608038 5.096763 7.089608 6.865445 8.565546 7.816847 7.528958 9.164910 2.192874 9.405577 3.174834 7.619757 8.912228 9.634179 1.078249 5.009724 4.737887 7.033672 6.759034 9.038319 8.756814 7.084191 9.941429 2.731903 9.194819 9.416221 10.450284 4.190150 9.527484 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3773427 0.1543555 0.1440652 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= 7.07D-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= 619 619 619 619 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20813403025 -1580.20813403021 0.000000000040 -1580.20813403 2 1.574844295036e+03 -8.119111656420e+03 2.762383636658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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 3.8797 319.57 0.1552 0.000 89 90 0.68298 -1580.06555821 2 Singlet-A 4.4446 278.96 0.0530 0.000 88 90 0.68566 3 Singlet-A 4.5262 273.93 0.0307 0.000 86 90 0.13201 87 90 -0.10984 87 92 0.10548 88 90 -0.10505 89 91 0.65159 4 Singlet-A 5.0940 243.39 0.2331 0.000 86 90 0.19550 87 90 0.60244 89 92 0.27091 5 Singlet-A 5.1336 241.52 0.1428 0.000 85 90 -0.19198 86 90 -0.13741 87 90 -0.23618 89 92 0.59778 6 Singlet-A 5.1580 240.37 0.0066 0.000 88 91 0.68988 7 Singlet-A 5.3753 230.66 0.1223 0.000 84 90 -0.20248 86 90 0.59716 87 90 -0.20178 87 91 -0.14524 89 91 -0.14493 8 Singlet-A 5.5315 224.14 0.0222 0.000 84 90 0.59516 84 91 0.11601 84 92 0.10073 86 90 0.17270 87 91 -0.13358 88 92 -0.20882 9 Singlet-A 5.5521 223.31 0.0259 0.000 84 90 0.17799 85 90 -0.13965 88 92 0.64232 10 Singlet-A 5.5924 221.70 0.0473 0.000 85 90 0.27544 87 91 -0.11380 88 92 0.12231 89 93 0.56442 89 94 0.14619 89 95 -0.15361 PT44978.700S Mon Dec 13 18:28:44 2021 GINC-CIBELES2-301 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF71 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.208134 RMSD=3.293e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.3279819153 2.4866379573 -0.5891505572 0 0.0347233856 -1.1077895095 1.9364722192 0 -2.0998037971 -1.1877951729 2.3004732885 0 -1.2123434023 -2.4494679552 0.7719819715 0 1.5230169266 2.0599462811 -0.1014147298 0 2.8912282708 -1.3002934432 -0.8789596766 0 0.6906832275 -0.6986106366 -0.7984795212 0 3.7934646029 -3.3327395057 -0.9750118722 0 1.8944066553 -0.3012273798 -0.7313446996 0 2.4655437444 1.0962155808 -0.5022576106 0 1.2230503382 2.0374770086 1.3087893897 0 -0.4521785467 0.0996183092 -0.7235308263 0 0.0365880664 2.948748104 1.5658613998 0 -1.4039177547 -0.1315829535 0.2877002681 0 -0.75364986 1.0360014654 -1.7215439905 0 -2.5896770565 0.603236748 0.3327215089 0 4.2497772586 -1.1242564946 -1.1390140103 0 -0.4821307288 2.7973748578 2.9970028392 0 2.6843460371 -2.6603988948 -0.7925570207 0 -1.17008015 -1.2014753263 1.317291388 0 -1.9372457036 1.7573226435 -1.6935729509 0 -2.8392160877 1.5433867327 -0.6544574969 0 4.7772346522 -2.3772534902 -1.2005630057 0 2.9000047041 1.4309846112 -1.4493134325 0 3.2807848774 1.0173362345 0.2266544736 0 2.1086132045 2.3677909927 1.8668850582 0 0.9924500151 1.0158476272 1.6228444609 0 0.3265729105 3.9862975011 1.3706564907 0 -0.7563894831 2.6958797971 0.857687609 0 -0.0358958407 1.2011266273 -2.5151702237 0 -3.3044624802 0.4390603603 1.1266333901 0 4.6988244894 -0.1559311956 -1.2734070536 0 -0.835695263 1.7765545913 3.1751102601 0 0.2998125864 3.0158222708 3.7313250285 0 -1.3160211596 3.4788308365 3.1838982798 0 1.7139475534 -3.0733953681 -0.5751059627 0 -2.1485184355 2.4876287769 -2.4642058067 0 5.8017546025 -2.6524060194 -1.3936170682 Gaussian 16 13-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=Water) 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/water/CONF71/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF71 water 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 2201.7116387573 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 -0.0462025738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.191274 0.000000 5.178432 2.166819 0.000000 5.993749 2.170556 2.171564 0.000000 5.886777 4.050006 5.426023 5.346011 0.000000 8.157318 4.015387 5.918771 4.570067 3.710497 0.000000 5.947825 2.842125 4.198765 3.025452 2.964509 2.282739 0.000000 9.998597 5.249312 7.075323 5.374967 5.916009 2.225779 4.073948 0.000000 6.819863 3.350554 5.092312 4.065320 2.471818 1.419005 1.269398 3.585507 0.000000 6.934898 4.088267 5.823607 5.265208 1.406346 2.463000 2.541511 4.647850 1.526933 0.000000 5.883696 3.420352 4.735734 5.133418 1.441929 4.325480 3.494306 6.376676 3.175280 2.389488 0.000000 4.553874 2.961507 3.676507 3.051598 2.851545 3.627986 1.396037 5.465328 2.380588 3.091160 3.269864 0.000000 4.889488 4.073433 4.713259 5.597393 2.404007 5.672784 4.395586 7.747725 4.392151 3.689013 1.517957 3.687513 0.000000 4.021704 2.396063 2.377204 2.375673 3.677113 4.601658 2.426656 6.233348 3.456324 4.135729 3.556460 1.407782 3.632794 0.000000 4.020263 4.312593 4.788948 4.310054 2.975986 4.410596 2.438652 6.349760 3.127440 3.442890 3.754093 1.401331 3.884599 2.413123 0.000000 2.723739 3.519532 2.705516 3.377722 4.384601 5.927219 3.706101 7.612265 4.696520 5.147376 4.188871 2.436842 3.730861 1.395712 2.788958 0.000000 9.323029 5.217812 7.221585 5.936569 4.318678 1.394372 3.600596 2.261087 2.528110 2.918809 5.014915 4.876360 6.454199 5.914827 5.480907 7.206134 0.000000 5.267601 4.079482 4.357017 5.745719 3.763590 6.572178 5.291795 8.463800 5.399059 4.881347 2.516973 4.595776 1.529755 4.094973 5.043892 4.044056 7.407886 0.000000 8.700926 4.108369 5.884173 4.204339 4.909992 1.378460 2.797023 1.309762 2.488663 3.774162 5.349867 4.178546 6.635909 4.927044 5.132856 6.303403 2.220437 7.360342 0.000000 5.216229 1.357834 1.353226 1.362584 4.461207 4.618172 2.862132 5.868025 3.794527 4.669893 4.027153 2.524516 4.329225 1.503133 3.796609 2.498323 5.950988 4.391527 4.629959 0.000000 2.732630 5.027401 4.965133 4.929658 3.820990 5.772934 3.706590 7.698448 4.454781 4.608780 4.368082 2.427836 3.992421 2.788879 1.386357 2.421456 6.847648 5.020017 6.456563 4.290493 0.000000 1.763636 4.690542 4.091174 4.541402 4.427388 6.401165 4.184195 8.238435 5.080915 5.325749 4.538774 2.790553 3.895524 2.398597 2.397019 1.385884 7.589792 4.523439 6.942667 3.769360 1.392509 0.000000 10.340998 5.826143 7.808055 6.306441 5.611310 2.195516 4.436149 1.389831 3.583399 4.230429 6.198300 5.805964 7.648080 6.742745 6.520154 8.093557 1.360882 8.488655 2.151005 6.564495 7.900761 8.583704 0.000000 7.355139 5.110651 6.776208 6.074823 2.026948 2.790208 3.136855 4.869938 2.127737 1.094414 3.284378 3.679189 4.426516 4.897201 3.685012 5.830731 2.906446 5.751138 4.149368 5.581177 4.854395 5.795091 4.253063 0.000000 7.792157 4.239876 6.173659 5.701256 2.069882 2.597219 3.271697 4.542026 2.139724 1.096427 2.538892 3.959807 4.006075 4.823918 4.480233 5.886005 2.718532 5.000290 3.862676 5.091445 5.609162 6.205441 3.974865 1.767758 0.000000 6.890282 4.047903 5.526388 5.952609 2.076510 4.648332 4.303198 6.588714 3.730997 2.712405 1.097634 4.290981 2.172882 4.591140 4.779439 5.247975 5.080788 2.858962 5.717237 4.877658 5.423883 5.614074 6.248698 3.535687 2.426535 0.000000 5.946692 2.350625 3.857105 4.194460 2.084398 3.902421 2.982154 5.788329 2.844366 2.586991 1.093405 2.903774 2.157087 2.973514 3.772825 3.829660 4.776828 2.690082 4.712904 3.112301 4.486817 4.488437 5.814582 3.639953 2.680639 1.770064 0.000000 5.268273 5.133717 5.789913 6.644227 2.703572 6.291762 5.175528 8.431477 5.025871 4.054082 2.146020 4.483118 1.094854 4.596121 4.408269 4.585512 6.914314 2.170839 7.376799 5.399612 4.413922 4.482312 8.180119 4.593953 4.341755 2.457941 3.054597 0.000000 3.859196 4.032063 4.355379 5.166221 2.553426 5.682470 4.044685 7.772015 4.305159 3.845677 2.134284 3.055056 1.092825 2.956133 3.067188 2.831199 6.606206 2.159210 6.576602 3.946106 2.963822 2.820105 7.784219 4.504601 4.417521 3.055219 2.542914 1.761000 0.000000 4.876894 5.015297 5.758219 5.051360 2.998999 4.183580 2.661568 6.131234 3.027403 3.212479 4.111824 2.143964 4.440074 3.391708 1.082719 3.871661 5.066380 5.755970 5.027772 4.663328 2.144646 3.382011 6.139969 3.131836 4.307175 5.016217 4.267902 4.794602 3.758932 0.000000 2.860783 3.768122 2.340035 3.584179 5.238314 6.740500 4.578378 8.308066 5.570310 6.031427 4.804840 3.416702 4.201675 2.154417 3.869767 1.080818 8.040128 4.126195 7.011117 2.698758 3.400097 2.146689 8.869120 6.790790 6.671570 5.793907 4.363756 5.082013 3.414417 4.952475 0.000000 9.430515 5.741359 7.749756 6.662269 4.045916 2.175444 4.072500 3.316750 2.860018 2.673964 4.853842 5.186569 6.279883 6.299295 5.599197 7.501882 1.075806 7.334897 3.249877 6.499917 6.919141 7.751957 2.223899 2.405202 2.374358 4.789551 4.847530 6.577668 6.514119 5.079484 8.376563 0.000000 5.183623 3.257498 3.339211 4.876080 4.047153 6.308125 4.923991 8.047206 5.199137 4.988394 2.790998 4.261291 2.173614 3.507278 4.953017 3.540099 7.272441 1.094899 6.915174 3.525899 4.991779 4.328285 8.240487 5.954844 5.120079 3.275663 2.516013 3.080566 2.494373 5.774954 3.475624 7.358989 0.000000 6.353190 4.505102 5.047365 6.396384 4.135193 6.826347 5.871024 8.640570 5.784546 5.128207 2.770958 5.377311 2.182434 4.966629 5.896037 5.071511 7.514165 1.094707 7.640091 5.076785 6.001481 5.590765 8.570653 6.009303 5.016259 2.677282 2.987530 2.552507 3.078265 6.513411 5.139545 7.379612 1.770462 0.000000 4.928717 4.941424 4.813746 6.401001 4.568003 7.552999 6.110418 9.476332 6.318609 5.793517 3.469931 5.237681 2.174530 4.629339 5.508815 4.245050 8.417487 1.093017 8.336982 5.040911 5.209533 4.560597 9.520766 6.590539 5.994570 3.833674 3.719169 2.498696 2.517430 6.269453 4.174499 8.322105 1.768766 1.767759 0.000000 8.210912 3.604362 5.135089 3.281327 5.158685 2.149932 2.595490 2.133442 2.782425 4.237435 5.469100 3.844756 6.607835 4.372617 4.928539 5.732622 3.247702 7.214476 1.076812 3.924649 6.157761 6.484772 3.203051 4.739241 4.453300 5.977089 4.698239 7.453191 6.437391 5.009724 6.357492 4.231869 6.639790 7.591027 8.138949 0.000000 2.875047 6.087655 6.017747 5.976977 4.387011 6.500800 4.581248 8.449944 5.208241 5.203349 5.079922 3.407362 4.607468 3.871393 2.145793 3.401229 7.465925 5.718181 7.256251 5.372760 1.082524 2.154958 8.557449 5.256814 6.235369 6.074198 5.360579 4.803983 3.607820 2.474037 4.292664 7.435894 5.833611 6.682658 5.794533 7.029391 0.000000 11.387208 6.836226 8.844547 7.343608 6.494894 3.250268 5.504049 2.161322 4.608038 5.096763 7.089608 6.865445 8.565546 7.816847 7.528958 9.164910 2.192874 9.405577 3.174834 7.619757 8.912228 9.634179 1.078249 5.009724 4.737887 7.033672 6.759034 9.038319 8.756814 7.084191 9.941429 2.731903 9.194819 9.416221 10.450284 4.190150 9.527484 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3773427 0.1543555 0.1440652 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= 1.17D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 8.36D-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= 1151 1151 1151 1151 1151 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21231583120 -1580.28804404881 -0.075728217611 -1580.28801639062 0.000027658196 -1580.28862742023 -0.000611029610 -1580.28866358094 -0.000036160716 -1580.28866656599 -0.000002985049 -1580.28866745625 -0.000000890255 -1580.28866749854 -0.000000042296 -1580.28866750556 -0.000000007012 -1580.28866750590 -0.000000000345 -1580.28866750594 -0.000000000037 -1580.28866750618 -0.000000000241 -1580.28866751 12 1.574470147004e+03 -8.119302846311e+03 2.762868441105e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243918545 LenY= 4242529683 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. PT41294.400S Mon Dec 13 18:57:40 2021 GINC-CIBELES2-301 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF71 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2886675 RMSD=2.861e-09 Dipole=1.2221479,2.5347802,-0.3151678 Quadrupole=6.4688457,-14.3826582,7.9138125,14.3869155,-1.1793537,-2.3025211 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.3279819153 2.4866379573 -0.5891505572 0 0.0347233856 -1.1077895095 1.9364722192 0 -2.0998037971 -1.1877951729 2.3004732885 0 -1.2123434023 -2.4494679552 0.7719819715 0 1.5230169266 2.0599462811 -0.1014147298 0 2.8912282708 -1.3002934432 -0.8789596766 0 0.6906832275 -0.6986106366 -0.7984795212 0 3.7934646029 -3.3327395057 -0.9750118722 0 1.8944066553 -0.3012273798 -0.7313446996 0 2.4655437444 1.0962155808 -0.5022576106 0 1.2230503382 2.0374770086 1.3087893897 0 -0.4521785467 0.0996183092 -0.7235308263 0 0.0365880664 2.948748104 1.5658613998 0 -1.4039177547 -0.1315829535 0.2877002681 0 -0.75364986 1.0360014654 -1.7215439905 0 -2.5896770565 0.603236748 0.3327215089 0 4.2497772586 -1.1242564946 -1.1390140103 0 -0.4821307288 2.7973748578 2.9970028392 0 2.6843460371 -2.6603988948 -0.7925570207 0 -1.17008015 -1.2014753263 1.317291388 0 -1.9372457036 1.7573226435 -1.6935729509 0 -2.8392160877 1.5433867327 -0.6544574969 0 4.7772346522 -2.3772534902 -1.2005630057 0 2.9000047041 1.4309846112 -1.4493134325 0 3.2807848774 1.0173362345 0.2266544736 0 2.1086132045 2.3677909927 1.8668850582 0 0.9924500151 1.0158476272 1.6228444609 0 0.3265729105 3.9862975011 1.3706564907 0 -0.7563894831 2.6958797971 0.857687609 0 -0.0358958407 1.2011266273 -2.5151702237 0 -3.3044624802 0.4390603603 1.1266333901 0 4.6988244894 -0.1559311956 -1.2734070536 0 -0.835695263 1.7765545913 3.1751102601 0 0.2998125864 3.0158222708 3.7313250285 0 -1.3160211596 3.4788308365 3.1838982798 0 1.7139475534 -3.0733953681 -0.5751059627 0 -2.1485184355 2.4876287769 -2.4642058067 0 5.8017546025 -2.6524060194 -1.3936170682