Gaussian 16 GINC-CIBELES2-324 APULGAR Optimization flufenacet CONF8 water EM64L-G16RevC.01 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 93 93 614 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H13F4N3O2S)] C1[X(C14H13F4N3O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 350.22731279999977 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;8;9;10;6;7;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.393,2.4689,1.0697;-2.1884,-5.3131,1.7043;5.1092,2.7081,-.0301;5.0911,.9024,-1.2156;4.1817,2.6977,-1.97;.0791,1.45,1.7769;-1.627,1.9434,-.1953;-2.4863,-.1527,-.2162;1.2301,.4467,.0264;2.3809,.5944,-.65;-3.2347,.0924,-1.4661;-2.4128,-1.4837,.2834;-4.5529,-.6618,-1.4854;-2.3851,-.2315,-2.6865;-1.7166,.8262,.2939;-.9842,.5172,1.5953;-3.3217,-1.9276,1.2357;-1.4341,-2.3499,-.1923;-3.2536,-3.2254,1.7192;-1.3532,-3.6485,.2836;-2.2671,-4.0607,1.2335;1.088,1.3435,.9493;3.087,1.5828,-.236;4.3832,1.9705,-.8708;-3.4644,1.1571,-1.4726;-5.1641,-.4374,-.6111;-5.1152,-.3561,-2.3679;-4.4157,-1.7421,-1.5442;-2.913,.066,-3.5932;-2.1807,-1.3006,-2.7612;-1.433,.2995,-2.666;-1.6624,.6834,2.4333;-.6044,-.501,1.6618;-4.0864,-1.2597,1.609;-.7164,-2.0043,-.9242;-3.9568,-3.5773,2.4622;-.5876,-4.3234,-.0752; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393021/Gau-5026.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393021/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/flufenacet/ #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 flufenacet CONF8 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 32 19 19 19 19 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 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 0 1 1 1 1 0 0 2 2 2 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 -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 1 1 2 3 4 5 6 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 23 22 23 21 24 24 24 16 22 15 11 12 15 10 22 23 13 14 25 17 18 26 27 28 29 30 31 16 32 33 19 34 20 35 21 36 21 37 24 1.7274 1.7239 1.3403 1.3334 1.3269 1.3332 1.4261 1.3092 1.2229 1.4773 1.4236 1.3457 1.3429 1.2947 1.2833 1.5188 1.5219 1.0892 1.3892 1.3909 1.0901 1.0902 1.0906 1.0906 1.091 1.0903 1.525 1.0908 1.0888 1.3866 1.0817 1.3854 1.0817 1.3809 1.0819 1.3811 1.0819 1.4945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 16 11 11 12 10 9 8 8 8 13 13 14 8 8 17 11 11 11 26 26 27 11 11 11 29 29 30 7 7 8 6 6 6 15 15 32 12 12 19 12 12 20 17 17 21 18 18 21 2 2 19 1 1 6 1 1 10 3 3 3 4 4 5 1 6 8 8 8 9 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 22 12 15 15 22 23 13 14 25 14 25 25 17 18 18 26 27 28 27 28 28 29 30 31 30 31 31 8 16 16 15 32 33 32 33 33 19 34 34 20 35 35 21 36 36 21 37 37 19 20 20 6 9 9 10 24 24 4 5 23 5 23 23 85.2048 116.1593 118.5638 119.3266 121.1738 112.1433 113.1852 111.5994 111.1183 105.9044 111.6335 107.5986 108.717 120.3694 119.9038 119.7242 111.9751 108.5838 112.5432 107.5968 108.5242 107.4014 109.7778 111.5941 111.6431 107.5193 107.7865 108.3574 123.7027 119.4279 116.7899 109.5256 105.4322 110.1101 109.0353 114.153 108.2058 120.3955 120.1162 119.4877 120.485 119.9522 119.5507 118.5953 120.7977 120.6069 118.5171 120.8015 120.6802 118.9237 118.794 122.2814 119.0158 114.7128 126.2661 114.7535 122.5166 122.6855 108.5783 107.4819 110.3614 107.7847 111.3576 111.1403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 22 22 22 22 22 16 16 12 12 12 15 15 15 11 11 15 15 11 11 12 12 22 10 10 9 9 8 8 8 14 14 14 25 25 25 8 8 8 13 13 13 25 25 25 8 8 18 18 8 8 17 17 7 7 7 8 8 8 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 37 1 1 1 10 10 10 1 1 1 1 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 22 22 23 23 16 16 16 22 22 11 11 11 11 11 11 12 12 12 12 15 15 15 15 10 22 22 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 6 9 10 24 15 32 33 1 9 13 14 25 13 14 25 17 18 17 18 7 16 7 16 23 1 6 1 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 34 19 34 20 35 20 35 6 32 33 6 32 33 21 36 21 36 21 37 21 37 2 20 2 20 2 19 2 19 3 4 5 3 4 5 179.3526 0.1379 -0.0374 177.5974 -69.2114 173.6022 57.0998 178.0188 -2.866 43.6329 -81.6754 160.4367 -147.3027 87.389 -30.4989 -94.5229 84.8797 96.6229 -83.9744 2.4936 179.224 171.2644 -12.0052 0.1721 -0.204 -179.3522 -0.0659 -177.6962 54.714 173.3738 -67.8634 179.736 -61.6042 57.1586 -61.0573 57.6024 176.3652 -173.4074 67.4902 -53.9403 61.3034 -57.799 -179.2294 -57.2381 -176.3404 62.2291 179.7707 -0.5054 0.367 -179.909 -179.8759 1.3958 -0.4694 -179.1977 -21.1752 93.7235 -145.1499 161.9477 -83.1536 37.9729 -0.0374 179.8761 -179.7631 0.1503 0.2376 -179.3544 178.9709 -0.6211 179.461 -0.2001 -0.4526 179.8863 -179.5611 0.1003 0.0313 179.6928 22.6221 143.2872 -96.5251 -159.9301 -39.2649 80.9228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 638 A 614 A 982 638 2289.7468882893 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 614 RedAO= T EigKep= 2.66D-06 NBF= 614 NBsUse= 612 1.00D-06 EigRej= 9.96D-07 NBFU= 612 Berny optimization. local minimum Step number 51 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00137 0.00296 0.00456 0.00490 0.00513 0.01040 0.01402 0.01623 0.01998 0.02043 0.02246 0.02270 0.02271 0.02295 0.02302 0.02317 0.02331 0.02336 0.02381 0.03032 0.03616 0.04402 0.04579 0.04719 0.04943 0.05507 0.05617 0.05778 0.05857 0.06096 0.06321 0.07107 0.10850 0.12115 0.12849 0.13483 0.15269 0.15852 0.15905 0.15963 0.15991 0.15996 0.16002 0.16003 0.16029 0.16052 0.17612 0.18419 0.18769 0.21628 0.21962 0.22759 0.23758 0.24019 0.24468 0.24732 0.24958 0.25024 0.25096 0.25519 0.26713 0.27316 0.28442 0.29225 0.30277 0.30444 0.31076 0.31375 0.31967 0.33131 0.34350 0.34635 0.34715 0.34752 0.34775 0.34790 0.34816 0.34829 0.35018 0.35681 0.35762 0.35765 0.35787 0.36477 0.38094 0.41046 0.41584 0.43435 0.43738 0.46080 0.47383 0.47812 0.48826 0.49020 0.49955 0.50992 0.55687 0.56513 0.59046 0.59880 0.63123 0.65405 0.68442 0.92668 -3.70836007e-07 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 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 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 3.31247 3.30382 2.57690 2.55604 2.52936 2.55918 2.73108 2.49469 2.33501 2.82700 2.72051 2.55048 2.58112 2.46501 2.44308 2.88300 2.89028 2.05945 2.63659 2.63892 2.06420 2.06458 2.06521 2.06608 2.06558 2.06446 2.89767 2.05722 2.05705 2.63188 2.04580 2.63140 2.04510 2.61708 2.04581 2.61761 2.04588 2.83972 1.48067 2.03955 2.08210 2.08222 2.11327 1.95395 1.97466 1.94106 1.93073 1.83238 1.95905 1.89432 1.90120 2.09065 2.09292 2.09953 1.94536 1.89517 1.95014 1.89095 1.89511 1.88531 1.91254 1.93687 1.93551 1.88688 1.89288 1.89797 2.16252 2.09787 2.02240 1.92187 1.82887 1.91458 1.92151 1.96235 1.90997 2.09754 2.08944 2.09620 2.09648 2.09075 2.09589 2.06172 2.12289 2.09857 2.06238 2.12247 2.09833 2.06736 2.06711 2.14871 2.06278 2.00777 2.21253 2.00773 2.13758 2.13755 1.88506 1.86089 1.94048 1.87945 1.95188 1.94222 3.12641 0.00031 0.00144 3.11613 -1.26317 2.95415 0.90538 3.05401 -0.10510 0.68222 -1.50728 2.72757 -2.57165 1.52203 -0.52630 -1.69338 1.43499 1.56254 -1.59227 0.03733 -3.13462 3.06458 -0.10736 0.00297 -0.00186 -3.12641 -0.00280 -3.11749 0.95586 3.03754 -1.16803 3.12947 -1.07203 1.00559 -1.05140 1.03027 3.10789 -3.03500 1.16565 -0.94588 1.06887 -1.01367 -3.12520 -1.02945 -3.11199 1.05967 3.13175 -0.01186 0.00343 -3.14018 -3.12833 0.02559 -0.00003 -3.12929 -0.14936 1.85863 -2.29006 3.02138 -1.25382 0.88068 -0.00535 3.13817 3.13828 -0.00139 -0.00130 -3.13769 3.12793 -0.00846 -3.14034 0.00410 -0.00065 -3.13939 -3.13952 -0.00078 -0.00306 3.13568 0.86823 2.97700 -1.20339 -2.30225 -0.19349 1.90931 0.00001 0.00002 -0.00000 0.00004 0.00004 -0.00004 -0.00002 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -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 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -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 0.00001 0.00001 -0.00003 -0.00000 0.00005 -0.00004 -0.00002 0.00002 0.00004 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 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 0.00000 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 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 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-0.00010 0.00019 0.00024 -0.00038 -0.00035 -0.00037 -0.00022 -0.00019 -0.00021 0.00009 0.00011 -0.00007 -0.00006 -0.00001 0.00004 0.00015 0.00021 -0.00002 0.00008 0.00003 -0.00004 -0.00001 0.00011 0.00012 0.00011 0.00005 0.00006 0.00005 0.00012 0.00013 0.00012 -0.00009 -0.00010 -0.00009 -0.00003 -0.00004 -0.00003 -0.00010 -0.00010 -0.00010 0.00003 0.00004 0.00001 0.00002 -0.00004 -0.00002 -0.00002 -0.00001 0.00012 0.00010 0.00012 0.00006 0.00005 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00008 0.00010 0.00008 0.00004 0.00006 0.00004 3.31249 3.30381 2.57690 2.55604 2.52943 2.55908 2.73104 2.49469 2.33501 2.82705 2.72050 2.55048 2.58112 2.46499 2.44308 2.88299 2.89026 2.05946 2.63658 2.63892 2.06420 2.06458 2.06522 2.06607 2.06558 2.06446 2.89768 2.05723 2.05705 2.63189 2.04580 2.63141 2.04510 2.61708 2.04581 2.61762 2.04588 2.83977 1.48065 2.03949 2.08215 2.08220 2.11325 1.95392 1.97468 1.94103 1.93069 1.83237 1.95907 1.89434 1.90123 2.09065 2.09293 2.09953 1.94536 1.89517 1.95016 1.89095 1.89510 1.88530 1.91254 1.93686 1.93551 1.88689 1.89288 1.89797 2.16252 2.09789 2.02239 1.92185 1.82885 1.91458 1.92154 1.96237 1.90995 2.09755 2.08943 2.09620 2.09648 2.09075 2.09589 2.06171 2.12290 2.09857 2.06238 2.12247 2.09832 2.06736 2.06711 2.14871 2.06276 2.00779 2.21252 2.00772 2.13758 2.13755 1.88506 1.86089 1.94049 1.87943 1.95189 1.94222 3.12637 0.00022 0.00151 3.11617 -1.26329 2.95402 0.90528 3.05420 -0.10486 0.68184 -1.50763 2.72720 -2.57187 1.52184 -0.52651 -1.69330 1.43509 1.56247 -1.59233 0.03732 -3.13457 3.06473 -0.10715 0.00294 -0.00178 -3.12638 -0.00284 -3.11750 0.95597 3.03766 -1.16792 3.12953 -1.07197 1.00564 -1.05128 1.03040 3.10801 -3.03509 1.16555 -0.94597 1.06883 -1.01371 -3.12523 -1.02955 -3.11209 1.05957 3.13178 -0.01182 0.00345 -3.14016 -3.12837 0.02557 -0.00005 -3.12929 -0.14924 1.85873 -2.28994 3.02144 -1.25377 0.88074 -0.00534 3.13817 3.13827 -0.00140 -0.00128 -3.13769 3.12793 -0.00849 -3.14035 0.00409 -0.00065 -3.13940 -3.13953 -0.00079 -0.00304 3.13570 0.86831 2.97709 -1.20331 -2.30221 -0.19343 1.90935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.001213 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.578485e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 5 6 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 23 22 23 21 24 24 24 16 22 15 11 12 15 10 22 23 13 14 25 17 18 26 27 28 29 30 31 16 32 33 19 34 20 35 21 36 21 37 24 1.7529 1.7483 1.3636 1.3526 1.3385 1.3543 1.4452 1.3201 1.2356 1.496 1.4396 1.3497 1.3659 1.3044 1.2928 1.5256 1.5295 1.0898 1.3952 1.3965 1.0923 1.0925 1.0929 1.0933 1.0931 1.0925 1.5334 1.0886 1.0885 1.3927 1.0826 1.3925 1.0822 1.3849 1.0826 1.3852 1.0826 1.5027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 16 11 11 12 10 9 8 8 8 13 13 14 8 8 17 11 11 11 26 26 27 11 11 11 29 29 30 7 7 8 6 6 6 15 15 32 12 12 19 12 12 20 17 17 21 18 18 21 2 2 19 1 1 6 1 1 10 3 3 3 4 4 5 1 6 8 8 8 9 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 22 12 15 15 22 23 13 14 25 14 25 25 17 18 18 26 27 28 27 28 28 29 30 31 30 31 31 8 16 16 15 32 33 32 33 33 19 34 34 20 35 35 21 36 36 21 37 37 19 20 20 6 9 9 10 24 24 4 5 23 5 23 23 84.836 116.8578 119.2954 119.3022 121.0815 111.9533 113.1397 111.2148 110.6226 104.9874 112.2456 108.5363 108.9307 119.7857 119.9157 120.2942 111.4607 108.585 111.735 108.3434 108.5816 108.0206 109.5803 110.9743 110.8966 108.1104 108.4538 108.7456 123.9035 120.1989 115.8749 110.1152 104.7865 109.6972 110.0943 112.4342 109.4331 120.1804 119.7159 120.1036 120.1194 119.7909 120.0859 118.1278 121.6327 120.2394 118.1654 121.6086 120.2253 118.4511 118.4367 123.112 118.1883 115.0365 126.7684 115.0343 122.474 122.4729 108.0059 106.6213 111.1812 107.6845 111.8345 111.2811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 22 22 22 22 22 16 16 12 12 12 15 15 15 11 11 15 15 11 11 12 12 22 10 10 9 9 8 8 8 14 14 14 25 25 25 8 8 8 13 13 13 25 25 25 8 8 18 18 8 8 17 17 7 7 7 8 8 8 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 37 1 1 1 10 10 1 1 1 1 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 22 22 23 23 16 16 16 22 22 11 11 11 11 11 11 12 12 12 12 15 15 15 15 10 22 22 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 6 9 10 24 15 32 33 1 9 13 14 25 13 14 25 17 18 17 18 7 16 7 16 23 1 6 1 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 34 19 34 20 35 20 35 6 32 33 6 32 33 21 36 21 36 21 37 21 37 2 20 2 20 2 19 2 19 3 4 5 3 4 179.1301 0.0177 0.0825 178.541 -72.3742 169.2606 51.8745 174.9818 -6.022 39.0883 -86.3609 156.2784 -147.3447 87.206 -30.1547 -97.0238 82.2187 89.5271 -91.2304 2.1389 -179.6002 175.5876 -6.1515 0.1699 -0.1066 -179.1301 -0.1603 -178.6189 54.7666 174.038 -66.9231 179.3057 -61.423 57.616 -60.241 59.0303 178.0692 -173.8926 66.7868 -54.1948 61.2415 -58.0791 -179.0608 -58.9833 -178.3039 60.7145 179.4363 -0.6797 0.1968 -179.9192 -179.2402 1.4664 -0.0017 -179.295 -8.5579 106.4916 -131.2107 173.1122 -71.8383 50.4595 -0.3063 179.804 179.8101 -0.0795 -0.0742 -179.7761 179.217 -0.4849 -179.9285 0.2349 -0.0373 -179.8738 -179.8814 -0.0449 -0.1752 179.6613 49.7462 170.5693 -68.949 -131.9093 -11.0862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0409311172 PCM SMD-Coulomb. 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0.4097780 0.0925846 0.0868844 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= 613 613 613 613 613 MxSgAt= 37 MxSgA2= 37. 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= 614 RedAO= T EigKep= 1.05D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 7.54D-07 NBFU= 613 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= 610 609 609 610 610 MxSgAt= 37 MxSgA2= 37. 1 2.35445902e+00 2.55547878e-01 1.07184647e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 9 9 9 9 8 8 7 7 7 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 0.002875869 0.013630784 0.009979636 0.000594946 -0.015158845 0.005580246 0.010468639 0.008423270 0.008818082 0.009279180 -0.011567015 -0.004703725 -0.001011554 0.009164580 -0.014413974 -0.001425748 0.006317449 0.010576613 0.001265560 0.017259428 -0.007764519 0.000331119 0.002581024 0.000830631 -0.011689093 -0.012407782 -0.002480201 0.006727939 -0.009312440 -0.013582220 -0.004625812 0.003222783 -0.005064879 0.000056102 -0.005844502 0.002413468 -0.004863491 -0.001690446 -0.000818798 0.003105617 -0.000389008 -0.004508360 -0.001716856 -0.010513439 0.005348393 -0.006946639 -0.007332450 0.004404666 -0.003650831 0.003148719 0.002323510 0.003813707 0.001309474 -0.004250112 -0.003801624 -0.001446845 0.003920342 0.004052069 -0.003172758 -0.002089287 -0.000545441 0.010445038 -0.003881511 0.000057148 0.002267123 0.002638240 0.006147992 0.004014029 0.000179829 -0.010476363 -0.004326355 0.005569483 0.001351398 0.000946301 0.001061411 -0.000097334 0.000350085 0.001910591 -0.000616019 0.000707161 -0.001724532 0.001197605 -0.001456812 0.000515629 -0.001557595 0.000641411 -0.001274072 0.000005144 -0.001666736 0.000994448 0.001310150 0.001043847 0.001177744 -0.000016629 0.000859044 -0.000608509 0.000642113 0.000874301 -0.001500183 -0.000194107 0.001068647 -0.000330354 -0.000256415 0.000621826 -0.000366868 0.000139856 -0.001269456 0.000614488 0.000069396 -0.001341435 0.000504652 0.017259428 0.005546256 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1653.98919670766 -1653.98920698838 -0.000010280729 -1653.98920698764 0.000000000740 -1653.98920709577 -0.000000108128 -1653.98920711582 -0.000000020047 -1653.98920711714 -0.000000001319 -1653.98920711711 0.000000000028 -1653.98920711704 0.000000000067 -1653.98920711709 -0.000000000049 -1653.98920711710 -0.000000000011 -1653.98920712 10 1.648925402029e+03 -8.387051567438e+03 2.837765761813e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896591 LenY= 4245488909 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) PT434646.600S 2022-11-14T16:29:18.000 Mulliken charges: 1 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 S F F F F O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.057602 -0.194433 -0.137391 -0.095854 -0.080393 -0.040166 -0.419502 0.493903 -0.252617 0.235217 0.116092 -0.168583 -0.600799 -0.463796 0.177536 -0.346621 -0.316380 -0.282918 0.074630 -0.096222 -0.208203 0.184766 -0.578788 0.549925 0.181116 0.164791 0.164988 0.170536 0.162662 0.161594 0.161489 0.248585 0.252839 0.177035 0.192491 0.177772 0.177097 -0.00000 -88.92443 -24.73914 -24.73634 -24.73446 -24.69919 -19.20602 -19.10965 -14.38451 -14.36513 -14.35913 -10.46304 -10.32804 -10.29374 -10.27997 -10.26960 -10.25105 -10.22466 -10.21330 -10.19226 -10.19225 -10.19002 -10.19001 -10.15650 -10.15478 -8.01057 -5.97333 -5.97017 -5.96601 -1.34484 -1.25837 -1.25281 -1.23551 -1.13616 -1.06403 -1.05579 -0.96123 -0.87290 -0.87269 -0.84568 -0.79639 -0.77156 -0.76445 -0.75712 -0.74882 -0.68838 -0.66926 -0.65139 -0.64054 -0.63834 -0.62670 -0.62283 -0.60790 -0.57714 -0.56715 -0.55433 -0.53835 -0.53408 -0.51460 -0.50201 -0.49936 -0.49622 -0.48616 -0.48232 -0.47960 -0.46567 -0.46237 -0.45710 -0.45530 -0.44935 -0.44550 -0.44202 -0.43880 -0.43873 -0.42680 -0.41698 -0.41303 -0.40663 -0.39602 -0.38713 -0.37896 -0.37509 -0.36733 -0.36258 -0.35011 -0.34723 -0.34005 -0.32495 -0.30531 -0.29496 -0.28125 -0.27536 -0.26802 -0.25988 -0.06945 -0.03249 -0.03058 -0.02779 -0.00717 -0.00052 0.00107 0.00935 0.01810 0.02100 0.02598 0.02899 0.03326 0.03723 0.04354 0.04624 0.04993 0.05409 0.05449 0.05770 0.06333 0.06664 0.07187 0.07507 0.07697 0.07884 0.08261 0.08717 0.09642 0.09900 0.10469 0.10549 0.10939 0.11150 0.11525 0.11786 0.12178 0.12474 0.12681 0.12890 0.13278 0.13363 0.13703 0.14077 0.14439 0.14850 0.15143 0.15500 0.15748 0.16218 0.16273 0.16378 0.16750 0.16826 0.17217 0.17709 0.17836 0.18140 0.18474 0.18657 0.19064 0.19494 0.19511 0.19968 0.20159 0.20316 0.20820 0.21022 0.21540 0.21612 0.21711 0.22203 0.22727 0.22950 0.23243 0.23442 0.23979 0.24102 0.24186 0.24598 0.25053 0.25202 0.25639 0.26305 0.26552 0.26834 0.27178 0.27451 0.27935 0.28006 0.28265 0.28535 0.29182 0.29453 0.30059 0.30378 0.30558 0.31065 0.31560 0.31619 0.31965 0.32021 0.32848 0.33289 0.33658 0.33838 0.33991 0.34333 0.34839 0.34885 0.35366 0.35641 0.35911 0.36216 0.36332 0.36866 0.37015 0.37299 0.37604 0.37974 0.38775 0.39230 0.39266 0.39633 0.40466 0.40984 0.41309 0.41674 0.42639 0.43057 0.43617 0.44027 0.45008 0.45035 0.45105 0.46593 0.47106 0.47510 0.48220 0.49466 0.50547 0.51479 0.52196 0.53066 0.53558 0.53973 0.54603 0.55406 0.55920 0.56747 0.57228 0.57876 0.58919 0.60196 0.60854 0.61100 0.61375 0.61841 0.62687 0.62915 0.63602 0.64177 0.64748 0.65919 0.66348 0.66833 0.67949 0.68136 0.68467 0.68991 0.70462 0.70695 0.70780 0.71460 0.72184 0.72602 0.73010 0.73578 0.73838 0.74627 0.74881 0.75317 0.76272 0.76438 0.76880 0.77474 0.78589 0.78985 0.79447 0.80814 0.81332 0.81920 0.83384 0.83654 0.84688 0.85173 0.85658 0.87570 0.87834 0.88851 0.88961 0.89845 0.90577 0.90758 0.91435 0.92086 0.93574 0.94225 0.95302 0.96070 0.97168 0.98020 0.99263 1.00358 1.00933 1.02404 1.02745 1.04615 1.05091 1.05839 1.06196 1.06678 1.07670 1.08603 1.09471 1.11814 1.12051 1.14380 1.15232 1.16108 1.16649 1.19559 1.20576 1.21992 1.22740 1.24362 1.24662 1.25941 1.27259 1.27351 1.27827 1.29285 1.30034 1.30870 1.31632 1.35108 1.36314 1.36817 1.39284 1.40042 1.40465 1.41372 1.41466 1.41973 1.42919 1.43294 1.44424 1.45315 1.45480 1.46481 1.46783 1.47585 1.47939 1.48458 1.49444 1.50148 1.50584 1.51065 1.51933 1.52789 1.53311 1.54573 1.55167 1.56274 1.56797 1.57989 1.58346 1.59654 1.59831 1.60760 1.61221 1.62078 1.62700 1.63852 1.64530 1.65561 1.65707 1.66779 1.67516 1.68970 1.70074 1.70304 1.70319 1.71629 1.72259 1.73015 1.74332 1.74653 1.75968 1.77067 1.78261 1.79610 1.81478 1.83029 1.83674 1.85235 1.86258 1.87201 1.87681 1.88803 1.90164 1.90661 1.91528 1.92096 1.92545 1.93127 1.93890 1.94231 1.94757 1.96121 1.96959 1.98242 2.00045 2.00589 2.01626 2.03041 2.04446 2.05696 2.07721 2.08259 2.08599 2.09393 2.10948 2.11770 2.12583 2.13277 2.16540 2.17955 2.18093 2.19069 2.19426 2.22478 2.26019 2.26222 2.28579 2.29714 2.30553 2.33497 2.34511 2.37373 2.38858 2.40851 2.41273 2.41998 2.44563 2.46213 2.49549 2.52108 2.52902 2.53698 2.54085 2.56216 2.57325 2.58264 2.59438 2.60495 2.62696 2.63929 2.64596 2.66073 2.67091 2.69194 2.71084 2.71366 2.71883 2.73314 2.73692 2.75185 2.76371 2.76770 2.77486 2.79346 2.80825 2.81075 2.81957 2.82812 2.84457 2.86358 2.86793 2.87457 2.87627 2.88420 2.90307 2.91527 2.94410 2.94918 2.95858 2.96259 2.96970 2.97801 2.98680 2.99483 3.01032 3.02278 3.02872 3.05043 3.08636 3.11503 3.13974 3.14351 3.18265 3.18935 3.21317 3.23175 3.28403 3.34089 3.34610 3.37715 3.38637 3.39051 3.44754 3.46527 3.50618 3.51330 3.55909 3.58864 3.63388 3.67257 3.68808 3.70994 3.72456 3.72571 3.74238 3.74720 3.75631 3.77888 3.79057 3.80002 3.81145 3.82083 3.84868 3.85219 3.86511 3.86915 3.88788 3.89288 3.90290 3.93868 3.96643 3.97060 3.98186 3.99054 4.00746 4.04320 4.09025 4.09257 4.10548 4.13909 4.15362 4.15628 4.18211 4.19642 4.20728 4.32339 4.39072 4.54546 4.66926 4.84191 4.85479 4.88142 4.89337 4.90711 4.99012 5.04388 5.13495 5.21468 5.27285 5.43458 5.76726 5.81337 6.28884 6.31904 6.32254 6.32284 6.33474 6.36072 6.36613 6.43380 6.44338 6.69611 6.71858 6.74623 7.94280 17.26188 17.44357 17.46165 23.49741 23.61778 23.75195 23.79879 23.82888 23.83926 23.92405 23.93221 23.96869 23.99330 24.00573 24.06471 24.09601 24.18750 35.52282 35.54319 35.61153 49.91428 50.02733 66.72046 66.74134 66.78948 66.80085 189.10655 1-A. Mulliken charges: 1 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 S F F F F O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.118520 -0.204717 -0.112219 -0.102884 -0.089457 -0.026615 -0.418636 0.559333 -0.132594 0.084481 0.202021 -0.368146 -0.607976 -0.481533 0.129341 -0.307951 -0.310128 -0.219513 0.128077 -0.009423 -0.312033 0.154360 -0.630517 0.544557 0.182321 0.165892 0.166302 0.174066 0.163296 0.160009 0.162087 0.252284 0.257148 0.182330 0.184300 0.181397 0.182219 -0.00000 2.83379247e+00 3.54346550e-01 1.01208168e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2028 0.9007 2.5725 7.7012 -148.8130 -151.9242 -140.2010 -12.7126 -2.3678 7.0084 -1.8336 -4.9448 6.7784 -12.7126 -2.3678 7.0084 -14.4956 -6.7566 0.3636 -30.5398 -58.4792 71.5969 14.8082 15.3621 -15.9776 4.0846 -11898.2445 -2108.8225 -1173.4016 -227.7627 162.6123 -149.5275 28.9660 37.5264 -26.9415 -2369.6468 -1973.1864 -537.4903 60.9585 25.7203 53.4500 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1653.9892071 2.324E-9 1.118E-5 3.8688087,-9.4304806,5.5616719,0.4666094,4.3458899,7.3105536 C01 [X(C14H13F4N3O2S1)] -2.4349146 -1.3022883 1.2471914 -0.000021214 0.000021800 -0.000002962 0.000000615 0.000001020 0.000000094 0.000048259 -0.000006493 0.000015683 0.000016289 -0.000012119 -0.000038442 -0.000005871 -0.000048803 -0.000006803 -0.000018419 -0.000000751 0.000000781 0.000008630 0.000008020 -0.000003233 -0.000001373 -0.000014727 0.000004236 -0.000013397 -0.000007465 0.000005529 0.000003985 0.000016152 -0.000007160 -0.000006068 0.000012511 -0.000020094 0.000001154 0.000004085 0.000008487 0.000001352 -0.000000792 0.000005485 -0.000002740 0.000000722 0.000002284 0.000006031 0.000005327 0.000001147 0.000016790 -0.000005604 -0.000006294 0.000003390 0.000005589 0.000002589 -0.000004245 -0.000002762 0.000001391 0.000001973 -0.000001896 0.000004299 -0.000000142 0.000000592 0.000000302 -0.000000612 0.000000160 0.000000456 0.000014126 -0.000011336 -0.000015864 -0.000025485 0.000005210 0.000003878 -0.000017389 0.000036948 0.000015167 -0.000003524 -0.000003571 0.000004906 -0.000000277 -0.000002213 0.000000854 -0.000000148 -0.000001610 0.000003453 -0.000004590 -0.000000033 0.000001352 -0.000002205 -0.000000144 0.000003018 -0.000001414 0.000000161 -0.000001106 -0.000002585 -0.000000662 0.000000759 0.000004270 0.000000892 0.000003455 0.000004077 0.000001900 0.000005222 -0.000000236 0.000001177 0.000001111 -0.000000101 0.000000507 0.000003689 0.000001052 -0.000000739 0.000001594 0.000000043 -0.000001055 0.000000737 350.22731279999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;8;9;10;6;7;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4154,2.6364,1.1426;-2.7045,-5.3318,1.9495;5.4473,2.7095,.2765;5.1567,1.6036,-1.5763;4.3576,3.6148,-1.3681;.2028,1.2965,1.7001;-1.4161,1.7722,-.3739;-2.4284,-.2725,-.316;1.5537,.5026,-.0465;2.7272,.827,-.6656;-3.2226,.0095,-1.552;-2.491,-1.5824,.2779;-4.5925,-.6593,-1.4926;-2.4361,-.3917,-2.8009;-1.5692,.661,.1443;-.7892,.2863,1.4102;-3.3561,-1.8182,1.3467;-1.6981,-2.6149,-.2277;-3.4318,-3.0853,1.9199;-1.7669,-3.8875,.3334;-2.6345,-4.0883,1.3943;1.257,1.342,.9068;3.2857,1.8843,-.174;4.5691,2.4458,-.7179;-3.3645,1.0901,-1.5555;-5.1379,-.3736,-.5903;-5.1737,-.3404,-2.361;-4.5125,-1.7489,-1.5209;-2.9835,-.0798,-3.6945;-2.3004,-1.4753,-2.8465;-1.4537,.0861,-2.8129;-1.4523,.2922,2.2736;-.3088,-.6872,1.3292;-3.9675,-1.0113,1.7304;-1.0215,-2.4201,-1.0495;-4.0925,-3.2936,2.7519;-1.1607,-4.7044,-.0371; Gaussian 16 GINC-CIBELES2-324 APULGAR Optimization flufenacet CONF8 water EM64L-G16RevC.01 105 C1[X(C14H13F4N3O2S)] 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 0 350.22731279999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;8;9;10;6;7;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4154,2.6364,1.1426;-2.7045,-5.3318,1.9495;5.4473,2.7095,.2765;5.1567,1.6036,-1.5763;4.3576,3.6148,-1.3681;.2028,1.2965,1.7001;-1.4161,1.7722,-.3739;-2.4284,-.2725,-.316;1.5537,.5026,-.0465;2.7272,.827,-.6656;-3.2226,.0095,-1.552;-2.491,-1.5824,.2779;-4.5925,-.6593,-1.4926;-2.4361,-.3916,-2.8009;-1.5692,.661,.1443;-.7892,.2863,1.4102;-3.3561,-1.8182,1.3467;-1.6981,-2.6149,-.2277;-3.4318,-3.0853,1.9199;-1.7669,-3.8875,.3334;-2.6345,-4.0883,1.3943;1.257,1.342,.9068;3.2857,1.8843,-.174;4.5691,2.4458,-.7179;-3.3645,1.0901,-1.5555;-5.1379,-.3736,-.5903;-5.1737,-.3404,-2.361;-4.5125,-1.7489,-1.5209;-2.9835,-.0798,-3.6945;-2.3004,-1.4753,-2.8465;-1.4537,.0861,-2.8129;-1.4523,.2922,2.2736;-.3088,-.6872,1.3292;-3.9675,-1.0113,1.7304;-1.0215,-2.4201,-1.0495;-4.0925,-3.2936,2.7519;-1.1607,-4.7044,-.0371; Optimization flufenacet CONF8 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 32 19 19 19 19 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 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 0 1 1 1 1 0 0 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 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/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/flufenacet/water/CONF8/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 1 1 2 3 4 5 6 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 23 22 23 21 24 24 24 16 22 15 11 12 15 10 22 23 13 14 25 17 18 26 27 28 29 30 31 16 32 33 19 34 20 35 21 36 21 37 24 1.7529 1.7483 1.3636 1.3526 1.3385 1.3543 1.4452 1.3201 1.2356 1.496 1.4396 1.3497 1.3659 1.3044 1.2928 1.5256 1.5295 1.0898 1.3952 1.3965 1.0923 1.0925 1.0929 1.0933 1.0931 1.0925 1.5334 1.0886 1.0885 1.3927 1.0826 1.3925 1.0822 1.3849 1.0826 1.3852 1.0826 1.5027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 16 11 11 12 10 9 8 8 8 13 13 14 8 8 17 11 11 11 26 26 27 11 11 11 29 29 30 7 7 8 6 6 6 15 15 32 12 12 19 12 12 20 17 17 21 18 18 21 2 2 19 1 1 6 1 1 10 3 3 3 4 4 5 1 6 8 8 8 9 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 22 12 15 15 22 23 13 14 25 14 25 25 17 18 18 26 27 28 27 28 28 29 30 31 30 31 31 8 16 16 15 32 33 32 33 33 19 34 34 20 35 35 21 36 36 21 37 37 19 20 20 6 9 9 10 24 24 4 5 23 5 23 23 84.836 116.8578 119.2954 119.3022 121.0815 111.9533 113.1397 111.2148 110.6226 104.9874 112.2456 108.5363 108.9307 119.7857 119.9157 120.2942 111.4607 108.585 111.735 108.3434 108.5816 108.0206 109.5803 110.9743 110.8966 108.1104 108.4538 108.7456 123.9035 120.1989 115.8749 110.1152 104.7865 109.6972 110.0943 112.4342 109.4331 120.1804 119.7159 120.1036 120.1194 119.7909 120.0859 118.1278 121.6327 120.2394 118.1654 121.6086 120.2253 118.4511 118.4367 123.112 118.1883 115.0365 126.7684 115.0343 122.474 122.4729 108.0059 106.6213 111.1812 107.6845 111.8345 111.2811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 23 22 22 22 22 22 16 16 12 12 12 15 15 15 11 11 15 15 11 11 12 12 22 10 10 9 9 8 8 8 14 14 14 25 25 25 8 8 8 13 13 13 25 25 25 8 8 18 18 8 8 17 17 7 7 7 8 8 8 12 12 34 34 12 12 35 35 17 17 36 36 18 18 37 37 1 1 1 10 10 10 1 1 1 1 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 22 22 23 23 16 16 16 22 22 11 11 11 11 11 11 12 12 12 12 15 15 15 15 10 22 22 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 6 9 10 24 15 32 33 1 9 13 14 25 13 14 25 17 18 17 18 7 16 7 16 23 1 6 1 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 34 19 34 20 35 20 35 6 32 33 6 32 33 21 36 21 36 21 37 21 37 2 20 2 20 2 19 2 19 3 4 5 3 4 5 179.1301 0.0177 0.0825 178.541 -72.3742 169.2606 51.8745 174.9818 -6.022 39.0883 -86.3609 156.2784 -147.3447 87.206 -30.1547 -97.0238 82.2187 89.5271 -91.2304 2.1389 -179.6002 175.5876 -6.1515 0.1699 -0.1066 -179.1301 -0.1603 -178.6189 54.7666 174.038 -66.9231 179.3057 -61.423 57.616 -60.241 59.0303 178.0692 -173.8926 66.7868 -54.1948 61.2415 -58.0791 -179.0608 -58.9833 -178.3039 60.7145 179.4363 -0.6797 0.1968 -179.9192 -179.2402 1.4664 -0.0017 -179.295 -8.5579 106.4916 -131.2107 173.1122 -71.8383 50.4595 -0.3063 179.804 179.8101 -0.0795 -0.0742 -179.7761 179.217 -0.4849 -179.9285 0.2349 -0.0373 -179.8738 -179.8814 -0.0449 -0.1752 179.6613 49.7462 170.5693 -68.949 -131.9093 -11.0862 109.3955 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00118 0.00147 0.00205 0.00298 0.00371 0.00567 0.00712 0.01389 0.01611 0.01723 0.01751 0.01813 0.01903 0.02200 0.02271 0.02549 0.02602 0.02680 0.03053 0.03325 0.03905 0.04072 0.04174 0.04405 0.04438 0.04513 0.04640 0.04897 0.05194 0.05261 0.05389 0.05581 0.06833 0.09675 0.10323 0.10738 0.11210 0.11419 0.12067 0.12142 0.12159 0.12363 0.13358 0.13717 0.13825 0.14392 0.14722 0.14757 0.16752 0.17172 0.18009 0.18061 0.18794 0.19188 0.19259 0.20087 0.20439 0.21167 0.21440 0.22114 0.22501 0.23150 0.24069 0.24283 0.24608 0.25173 0.26676 0.28882 0.29155 0.30203 0.30937 0.31724 0.32816 0.33346 0.33394 0.33430 0.33493 0.33662 0.34129 0.34237 0.34390 0.34527 0.34827 0.34923 0.35152 0.36075 0.36159 0.36257 0.36494 0.37346 0.38057 0.38249 0.41290 0.41612 0.42310 0.44622 0.46588 0.46932 0.47014 0.50178 0.51309 0.51553 0.55350 0.57341 0.72960 Angle between quadratic step and forces= 76.42 degrees. 1 2 3 0.00182053 0.00000173 0.00000000 0.00000099 0.00000001 0.00000001 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 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 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 3.31247 3.30382 2.57690 2.55604 2.52936 2.55918 2.73108 2.49469 2.33501 2.82700 2.72051 2.55048 2.58112 2.46501 2.44308 2.88300 2.89028 2.05945 2.63659 2.63892 2.06420 2.06458 2.06521 2.06608 2.06558 2.06446 2.89767 2.05722 2.05705 2.63188 2.04580 2.63140 2.04510 2.61708 2.04581 2.61761 2.04588 2.83972 1.48067 2.03955 2.08210 2.08222 2.11327 1.95395 1.97466 1.94106 1.93073 1.83238 1.95905 1.89432 1.90120 2.09065 2.09292 2.09953 1.94536 1.89517 1.95014 1.89095 1.89511 1.88531 1.91254 1.93687 1.93551 1.88688 1.89288 1.89797 2.16252 2.09787 2.02240 1.92187 1.82887 1.91458 1.92151 1.96235 1.90997 2.09754 2.08944 2.09620 2.09648 2.09075 2.09589 2.06172 2.12289 2.09857 2.06238 2.12247 2.09833 2.06736 2.06711 2.14871 2.06278 2.00777 2.21253 2.00773 2.13758 2.13755 1.88506 1.86089 1.94048 1.87945 1.95188 1.94222 3.12641 0.00031 0.00144 3.11613 -1.26317 2.95415 0.90538 3.05401 -0.10510 0.68222 -1.50728 2.72757 -2.57165 1.52203 -0.52630 -1.69338 1.43499 1.56254 -1.59227 0.03733 -3.13462 3.06458 -0.10736 0.00297 -0.00186 -3.12641 -0.00280 -3.11749 0.95586 3.03754 -1.16803 3.12947 -1.07203 1.00559 -1.05140 1.03027 3.10789 -3.03500 1.16565 -0.94588 1.06887 -1.01367 -3.12520 -1.02945 -3.11199 1.05967 3.13175 -0.01186 0.00343 -3.14018 -3.12833 0.02559 -0.00003 -3.12929 -0.14936 1.85863 -2.29006 3.02138 -1.25382 0.88068 -0.00535 3.13817 3.13828 -0.00139 -0.00130 -3.13769 3.12793 -0.00846 -3.14034 0.00410 -0.00065 -3.13939 -3.13952 -0.00078 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0.10000e-05 F 638 A 614 A 614 982 638 93 93 2246.3984144079 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402865210 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.505582 0.000000 3.154002 11.572077 0.000000 3.996719 11.060265 2.177227 0.000000 3.321570 11.871004 2.170593 2.174126 0.000000 2.646038 7.242165 5.614924 5.947251 5.661272 0.000000 4.210328 7.584531 6.957527 6.683982 6.141558 2.673691 0.000000 5.835358 5.550296 8.442136 7.914663 7.890966 3.667384 2.282279 0.000000 2.590251 7.493803 4.487132 4.066167 4.392455 2.346449 3.246360 4.065822 0.000000 2.576986 8.618185 3.439495 2.708275 3.305054 3.491369 4.259774 5.283159 1.365869 0.000000 6.778519 6.407749 9.262837 8.529627 8.395896 4.895507 2.785390 1.495985 5.032212 6.070803 0.000000 6.528236 4.110726 9.024174 8.489701 8.753411 4.191300 3.582374 1.439630 4.562011 5.824491 2.533404 0.000000 8.180240 6.102890 10.736658 10.008752 9.919055 6.083862 4.153694 2.493444 6.420094 7.514772 1.525620 2.898844 0.000000 6.946758 6.858867 9.013076 7.945547 8.016174 5.483871 3.407782 2.487771 4.930051 5.718817 1.529468 3.301511 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10.954503 6.188660 4.559499 6.002676 4.562790 7.287935 6.153026 7.025099 4.478505 4.809718 2.503558 4.964301 0.000000 8.250263 2.592970 9.936278 9.059221 10.071332 6.394330 6.490361 4.618099 5.872064 6.790219 5.363554 3.408170 5.500811 5.278774 5.383986 5.209553 3.881375 2.165949 3.407246 1.082632 2.144917 6.579969 7.949805 9.187977 6.382627 5.905905 6.367826 4.708676 6.171394 4.429321 5.544350 5.512748 4.327909 4.963961 2.502471 4.285312 0.000000 C14H13F4N3O2S 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 0 350.22731279999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;8;9;10;6;7;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3411,.2805,1.5074;5.4756,3.1317,-.6123;-5.9222,1.2122,-.0475;-5.2028,.6142,-2.0134;-5.692,-.8927,-.5246;-.7236,.3464,1.8898;.1488,-2.0202,1.0027;2.1535,-1.23,.2506;-1.5108,.4371,-.3188;-2.7036,.4419,-.9843;2.5354,-2.5547,-.3302;3.007,-.0918,.0303;4.0399,-2.7877,-.2315;2.0228,-2.6814,-1.7657;.9554,-1.0955,.8573;.6408,.2974,1.4159;3.9351,.2775,1.0044;2.9138,.6279,-1.1628;4.7729,1.3701,.7948;3.7482,1.72,-1.387;4.6575,2.0617,-.3995;-1.6734,.3568,.9729;-3.7256,.3699,-.1957;-5.138,.3294,-.7072;2.029,-3.292,.2924;4.394,-2.6822,.7964;4.2576,-3.8042,-.5676;4.5992,-2.095,-.8653;2.2151,-3.6922,-2.1355;2.5319,-1.9752,-2.4267;.9476,-2.4944,-1.8134;1.2484,.4927,2.2979;.8031,1.0854,.6827;4.0002,-.2879,1.9253;2.1832,.3414,-1.9079;5.4991,1.6791,1.5358;3.6941,2.2971,-2.3014; 0.4097780 0.0925846 0.0868844 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= 614 RedAO= T EigKep= 1.05D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 7.54D-07 NBFU= 613 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= 610 609 609 610 610 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1653.98920711724 -1653.98920712 1 1.648925402431e+03 -8.387051566666e+03 2.837765760639e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896591 LenY= 4245488909 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11489 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= 760000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.84D-14 1.00D-09 XBig12= 2.25D+02 5.09D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.84D-14 1.00D-09 XBig12= 6.75D+01 1.73D+00. 111 vectors produced by pass 2 Test12= 4.84D-14 1.00D-09 XBig12= 7.48D-01 1.03D-01. 111 vectors produced by pass 3 Test12= 4.84D-14 1.00D-09 XBig12= 5.21D-03 7.38D-03. 111 vectors produced by pass 4 Test12= 4.84D-14 1.00D-09 XBig12= 2.07D-05 3.81D-04. 104 vectors produced by pass 5 Test12= 4.84D-14 1.00D-09 XBig12= 4.09D-08 2.04D-05. 52 vectors produced by pass 6 Test12= 4.84D-14 1.00D-09 XBig12= 6.55D-11 5.94D-07. 3 vectors produced by pass 7 Test12= 4.84D-14 1.00D-09 XBig12= 1.00D-13 3.51D-08. 3 vectors produced by pass 8 Test12= 4.84D-14 1.00D-09 XBig12= 1.80D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 717 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.828 32.919 256.547 8.192 -13.616 288.630 345.244 40.340 272.361 1.846 -19.846 333.435 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95150.900S 2022-11-14T17:35:45.000 -88.92443 -24.73914 -24.73634 -24.73446 -24.69919 -19.20602 -19.10965 -14.38451 -14.36513 -14.35913 -10.46304 -10.32804 -10.29374 -10.27997 -10.26960 -10.25105 -10.22466 -10.21330 -10.19226 -10.19225 -10.19002 -10.19001 -10.15650 -10.15478 -8.01057 -5.97333 -5.97017 -5.96601 -1.34484 -1.25837 -1.25281 -1.23551 -1.13616 -1.06403 -1.05579 -0.96123 -0.87290 -0.87269 -0.84568 -0.79639 -0.77156 -0.76445 -0.75712 -0.74882 -0.68838 -0.66926 -0.65139 -0.64054 -0.63834 -0.62670 -0.62283 -0.60790 -0.57714 -0.56715 -0.55433 -0.53835 -0.53408 -0.51460 -0.50201 -0.49936 -0.49622 -0.48616 -0.48232 -0.47960 -0.46567 -0.46237 -0.45710 -0.45530 -0.44935 -0.44550 -0.44202 -0.43880 -0.43873 -0.42680 -0.41698 -0.41303 -0.40663 -0.39602 -0.38713 -0.37896 -0.37509 -0.36733 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2.57325 2.58264 2.59438 2.60495 2.62696 2.63929 2.64596 2.66073 2.67091 2.69194 2.71084 2.71366 2.71883 2.73314 2.73692 2.75185 2.76371 2.76770 2.77486 2.79346 2.80825 2.81075 2.81957 2.82812 2.84457 2.86358 2.86793 2.87457 2.87627 2.88420 2.90307 2.91527 2.94410 2.94918 2.95858 2.96259 2.96970 2.97801 2.98680 2.99483 3.01032 3.02278 3.02872 3.05043 3.08636 3.11503 3.13974 3.14351 3.18265 3.18935 3.21317 3.23175 3.28403 3.34089 3.34610 3.37715 3.38637 3.39051 3.44754 3.46527 3.50618 3.51330 3.55909 3.58864 3.63388 3.67257 3.68808 3.70994 3.72456 3.72571 3.74238 3.74720 3.75631 3.77888 3.79057 3.80002 3.81145 3.82083 3.84868 3.85219 3.86511 3.86915 3.88788 3.89288 3.90290 3.93868 3.96643 3.97060 3.98186 3.99054 4.00746 4.04320 4.09025 4.09257 4.10548 4.13909 4.15362 4.15628 4.18211 4.19642 4.20728 4.32339 4.39072 4.54546 4.66926 4.84191 4.85479 4.88142 4.89337 4.90711 4.99012 5.04388 5.13495 5.21468 5.27285 5.43458 5.76726 5.81337 6.28884 6.31904 6.32254 6.32284 6.33474 6.36072 6.36613 6.43380 6.44338 6.69611 6.71858 6.74623 7.94280 17.26188 17.44357 17.46165 23.49741 23.61778 23.75195 23.79879 23.82888 23.83926 23.92405 23.93221 23.96869 23.99330 24.00573 24.06471 24.09601 24.18750 35.52282 35.54319 35.61153 49.91428 50.02733 66.72046 66.74134 66.78948 66.80085 189.10655 1-A. Mulliken charges: 1 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 S F F F F O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.118520 -0.204717 -0.112219 -0.102884 -0.089457 -0.026615 -0.418636 0.559333 -0.132594 0.084481 0.202021 -0.368146 -0.607976 -0.481533 0.129341 -0.307951 -0.310128 -0.219513 0.128077 -0.009423 -0.312033 0.154360 -0.630517 0.544557 0.182321 0.165892 0.166302 0.174066 0.163296 0.160009 0.162087 0.252284 0.257148 0.182330 0.184300 0.181397 0.182219 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F F F F O O N N N C C C C C C C C C C C C C C 0.118520 -0.204717 -0.112219 -0.102884 -0.089457 -0.026615 -0.418636 0.559333 -0.132594 0.084481 0.384342 -0.368146 -0.101716 0.003859 0.129341 0.201480 -0.127797 -0.035213 0.309474 0.172797 -0.312033 0.154360 -0.630517 0.544557 0.00000 2.83379246e+00 3.54346620e-01 1.01208167e+00 3.27828325e+02 3.29189373e+01 2.56546775e+02 8.19198129e+00 -1.36159712e+01 2.88629692e+02 -6.6614 -0.0015 -0.0007 -0.0006 6.8727 8.9521 13.5799 21.8161 24.6479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4280 21.7222 24.3689 35.6697 47.0136 52.2551 57.4414 85.9789 109.3769 114.6298 127.5933 159.2763 192.3085 220.2770 241.3802 262.6551 272.5297 287.7489 301.8271 319.3996 327.5120 358.3798 384.6352 386.1776 411.4942 432.1160 437.6248 439.7020 477.2927 496.2329 519.4640 535.0854 542.0353 578.8186 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Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H13F4N3O2S)] 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 0 350.22731279999977 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/flufenac #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 flufenacet CONF8 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 32 19 19 19 19 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 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 0 1 1 1 1 0 0 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 638 A 614 A 614 982 638 93 93 2246.3984144079 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402865210 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.505582 0.000000 3.154002 11.572077 0.000000 3.996719 11.060265 2.177227 0.000000 3.321570 11.871004 2.170593 2.174126 0.000000 2.646038 7.242165 5.614924 5.947251 5.661272 0.000000 4.210328 7.584531 6.957527 6.683982 6.141558 2.673691 0.000000 5.835358 5.550296 8.442136 7.914663 7.890966 3.667384 2.282279 0.000000 2.590251 7.493803 4.487132 4.066167 4.392455 2.346449 3.246360 4.065822 0.000000 2.576986 8.618185 3.439495 2.708275 3.305054 3.491369 4.259774 5.283159 1.365869 0.000000 6.778519 6.407749 9.262837 8.529627 8.395896 4.895507 2.785390 1.495985 5.032212 6.070803 0.000000 6.528236 4.110726 9.024174 8.489701 8.753411 4.191300 3.582374 1.439630 4.562011 5.824491 2.533404 0.000000 8.180240 6.102890 10.736658 10.008752 9.919055 6.083862 4.153694 2.493444 6.420094 7.514772 1.525620 2.898844 0.000000 6.946758 6.858867 9.013076 7.945547 8.016174 5.483871 3.407782 2.487771 4.930051 5.718817 1.529468 3.301511 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8.091992 0.000000 8.313542 6.079112 11.059051 10.529026 10.328432 6.046335 4.301531 2.725202 6.770625 7.956598 2.177179 3.036635 1.092329 3.490982 3.787564 4.832027 3.002265 4.121486 4.069978 4.956192 4.899394 6.788232 8.730853 10.108930 2.493809 0.000000 8.873017 7.042149 11.360585 10.540953 10.366987 6.933874 4.746689 3.423898 7.164192 8.164657 2.140930 3.962751 1.092529 2.773151 4.502433 5.817094 4.385781 4.669468 5.375387 5.607819 5.881873 7.406995 9.016244 10.265666 2.443041 1.771428 0.000000 8.620906 5.305676 11.059147 10.234049 10.366802 6.471699 4.827111 2.823965 6.636426 7.731774 2.180990 2.711075 1.092864 2.791414 4.152514 5.157131 3.092793 3.216088 3.846153 3.943397 4.183069 6.981056 8.707767 10.035685 3.062463 1.774355 1.768251 0.000000 7.741027 7.714679 9.727656 8.578100 8.541323 6.414712 4.112553 3.429201 5.850951 6.527565 2.157643 4.275540 2.788059 1.093320 4.157643 5.568428 5.345583 4.483050 6.383996 5.674690 6.487347 6.416869 7.453460 8.501801 2.467665 3.789999 2.577396 3.138192 0.000000 7.420030 6.167492 9.342982 8.167048 8.510156 5.883871 4.176313 2.804716 5.158095 5.944183 2.175061 3.132019 2.784427 1.093059 3.747466 4.848338 4.337707 2.918856 5.156639 4.026763 4.992392 5.888958 7.045024 8.191151 3.062701 3.788914 3.127239 2.593417 1.770056 0.000000 6.092629 7.321119 8.003155 6.894184 6.950586 4.957453 2.965313 2.704271 4.107459 4.758174 2.173640 3.662336 3.485832 1.092465 3.014858 4.279797 4.954631 3.746787 6.030752 5.078016 6.043215 4.770964 5.714808 6.799373 2.498032 4.327206 3.771500 3.793760 1.773411 1.776447 0.000000 4.661882 5.770847 7.578624 7.760163 7.619436 2.019129 3.033329 2.824525 3.803085 5.137457 4.224864 2.928471 4.995060 5.214076 2.164120 1.088636 2.989553 3.842882 3.930771 4.618777 4.621646 3.211048 5.565412 7.059986 4.353709 4.714750 5.977356 5.284788 6.172650 5.482592 5.090710 0.000000 4.301368 5.262789 6.765924 6.600090 6.896167 2.081847 3.189867 2.715088 2.603316 3.935668 4.156618 2.582374 5.129706 4.655236 2.193208 1.088544 3.250505 2.840803 3.981593 3.655096 4.120802 2.597690 4.668206 6.148122 4.562586 5.206066 6.116001 5.188609 5.723733 4.693009 4.366496 1.777241 0.000000 7.375073 4.506657 10.227182 10.050981 10.015361 4.766340 4.322673 2.665038 5.994413 7.344328 3.517285 2.148512 3.301857 4.823073 3.326223 3.447817 1.082590 3.399304 2.150390 3.881561 3.370088 5.788962 8.038598 9.529831 3.946683 2.676208 4.317972 3.378144 5.591569 4.893122 5.307072 2.884493 3.694847 0.000000 6.495041 4.506065 8.361598 7.391746 8.090488 4.782498 4.264676 2.670160 4.022451 4.974327 3.316715 2.150116 4.006131 3.030398 3.349414 3.664532 3.399250 1.082223 3.881944 2.149671 3.370010 4.813820 6.151898 7.418995 4.250511 4.619928 4.825541 3.586083 4.040102 2.399449 3.094739 4.311082 3.028130 4.288521 0.000000 8.950186 2.593195 11.539955 11.325283 11.666288 6.373711 6.526520 4.616070 7.356726 8.669847 5.494614 3.407877 5.020460 6.480617 5.366989 5.052388 2.166399 3.882147 1.082598 3.407362 2.144781 7.315083 9.476684 10.954503 6.188660 4.559499 6.002676 4.562790 7.287935 6.153026 7.025099 4.478505 4.809718 2.503558 4.964301 0.000000 8.250263 2.592970 9.936278 9.059221 10.071332 6.394330 6.490361 4.618099 5.872064 6.790219 5.363554 3.408170 5.500811 5.278774 5.383986 5.209553 3.881375 2.165949 3.407246 1.082632 2.144917 6.579969 7.949805 9.187977 6.382627 5.905905 6.367826 4.708676 6.171394 4.429321 5.544350 5.512748 4.327909 4.963961 2.502471 4.285312 0.000000 C14H13F4N3O2S 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 0 350.22731279999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;8;9;10;6;7;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3411,.2805,1.5074;5.4756,3.1317,-.6123;-5.9222,1.2122,-.0475;-5.2028,.6142,-2.0134;-5.692,-.8927,-.5246;-.7236,.3464,1.8898;.1488,-2.0202,1.0027;2.1535,-1.23,.2506;-1.5108,.4371,-.3188;-2.7036,.4419,-.9843;2.5354,-2.5547,-.3302;3.007,-.0918,.0303;4.0399,-2.7877,-.2315;2.0228,-2.6814,-1.7657;.9554,-1.0955,.8573;.6408,.2974,1.4159;3.9351,.2775,1.0044;2.9138,.6279,-1.1628;4.7729,1.3701,.7948;3.7482,1.72,-1.387;4.6575,2.0617,-.3995;-1.6734,.3568,.9729;-3.7256,.3699,-.1957;-5.138,.3294,-.7072;2.029,-3.292,.2924;4.394,-2.6822,.7964;4.2576,-3.8042,-.5676;4.5992,-2.095,-.8653;2.2151,-3.6922,-2.1355;2.5319,-1.9752,-2.4267;.9476,-2.4944,-1.8134;1.2484,.4927,2.2979;.8031,1.0854,.6827;4.0002,-.2879,1.9253;2.1832,.3414,-1.9079;5.4991,1.6791,1.5358;3.6941,2.2971,-2.3014; 0.4097780 0.0925846 0.0868844 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= 614 RedAO= T EigKep= 1.05D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 7.54D-07 NBFU= 613 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= 610 609 609 610 610 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1653.98920711729 -1653.98920712 1 1.648925402125e+03 -8.387051567715e+03 2.837765761995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896591 LenY= 4245488909 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. PT1167.700S 2022-11-14T17:36:41.000 -88.92443 -24.73914 -24.73634 -24.73446 -24.69919 -19.20602 -19.10965 -14.38451 -14.36513 -14.35913 -10.46304 -10.32804 -10.29374 -10.27997 -10.26960 -10.25105 -10.22466 -10.21330 -10.19226 -10.19225 -10.19002 -10.19001 -10.15650 -10.15478 -8.01057 -5.97333 -5.97017 -5.96601 -1.34484 -1.25837 -1.25281 -1.23551 -1.13616 -1.06403 -1.05579 -0.96123 -0.87290 -0.87269 -0.84568 -0.79639 -0.77156 -0.76445 -0.75712 -0.74882 -0.68838 -0.66926 -0.65139 -0.64054 -0.63834 -0.62670 -0.62283 -0.60790 -0.57714 -0.56715 -0.55433 -0.53835 -0.53408 -0.51460 -0.50201 -0.49936 -0.49622 -0.48616 -0.48232 -0.47960 -0.46567 -0.46237 -0.45710 -0.45530 -0.44935 -0.44550 -0.44202 -0.43880 -0.43873 -0.42680 -0.41698 -0.41303 -0.40663 -0.39602 -0.38713 -0.37896 -0.37509 -0.36733 -0.36258 -0.35011 -0.34723 -0.34005 -0.32495 -0.30531 -0.29496 -0.28125 -0.27536 -0.26802 -0.25988 -0.06945 -0.03249 -0.03058 -0.02779 -0.00717 -0.00052 0.00107 0.00935 0.01810 0.02100 0.02598 0.02899 0.03326 0.03723 0.04354 0.04624 0.04993 0.05409 0.05449 0.05770 0.06333 0.06664 0.07187 0.07507 0.07697 0.07884 0.08261 0.08717 0.09642 0.09900 0.10469 0.10549 0.10939 0.11150 0.11525 0.11786 0.12178 0.12474 0.12681 0.12890 0.13278 0.13363 0.13703 0.14077 0.14439 0.14850 0.15143 0.15500 0.15748 0.16218 0.16273 0.16378 0.16750 0.16826 0.17217 0.17709 0.17836 0.18140 0.18474 0.18657 0.19064 0.19494 0.19511 0.19968 0.20159 0.20316 0.20820 0.21022 0.21540 0.21612 0.21711 0.22203 0.22727 0.22950 0.23243 0.23442 0.23979 0.24102 0.24186 0.24598 0.25053 0.25202 0.25639 0.26305 0.26552 0.26834 0.27178 0.27451 0.27935 0.28006 0.28265 0.28535 0.29182 0.29453 0.30059 0.30378 0.30558 0.31065 0.31560 0.31619 0.31965 0.32021 0.32848 0.33289 0.33658 0.33838 0.33991 0.34333 0.34839 0.34885 0.35366 0.35641 0.35911 0.36216 0.36332 0.36866 0.37015 0.37299 0.37604 0.37974 0.38775 0.39230 0.39266 0.39633 0.40466 0.40984 0.41309 0.41674 0.42639 0.43057 0.43617 0.44027 0.45008 0.45035 0.45105 0.46593 0.47106 0.47510 0.48220 0.49466 0.50547 0.51479 0.52196 0.53066 0.53558 0.53973 0.54603 0.55406 0.55920 0.56747 0.57228 0.57876 0.58919 0.60196 0.60854 0.61100 0.61375 0.61841 0.62687 0.62915 0.63602 0.64177 0.64748 0.65919 0.66348 0.66833 0.67949 0.68136 0.68467 0.68991 0.70462 0.70695 0.70780 0.71460 0.72184 0.72602 0.73010 0.73578 0.73838 0.74627 0.74881 0.75317 0.76272 0.76438 0.76880 0.77474 0.78589 0.78985 0.79447 0.80814 0.81332 0.81920 0.83384 0.83654 0.84688 0.85173 0.85658 0.87570 0.87834 0.88851 0.88961 0.89845 0.90577 0.90758 0.91435 0.92086 0.93574 0.94225 0.95302 0.96070 0.97168 0.98020 0.99263 1.00358 1.00933 1.02404 1.02745 1.04615 1.05091 1.05839 1.06196 1.06678 1.07670 1.08603 1.09471 1.11814 1.12051 1.14380 1.15232 1.16108 1.16649 1.19559 1.20576 1.21992 1.22740 1.24362 1.24662 1.25941 1.27259 1.27351 1.27827 1.29285 1.30034 1.30870 1.31632 1.35108 1.36314 1.36817 1.39284 1.40042 1.40465 1.41372 1.41466 1.41973 1.42919 1.43294 1.44424 1.45315 1.45480 1.46481 1.46783 1.47585 1.47939 1.48458 1.49444 1.50148 1.50584 1.51065 1.51933 1.52789 1.53311 1.54573 1.55167 1.56274 1.56797 1.57989 1.58346 1.59654 1.59831 1.60760 1.61221 1.62078 1.62700 1.63852 1.64530 1.65561 1.65707 1.66779 1.67516 1.68970 1.70074 1.70304 1.70319 1.71629 1.72259 1.73015 1.74332 1.74653 1.75968 1.77067 1.78261 1.79610 1.81478 1.83029 1.83674 1.85235 1.86258 1.87201 1.87681 1.88803 1.90164 1.90661 1.91528 1.92096 1.92545 1.93127 1.93890 1.94231 1.94757 1.96121 1.96959 1.98242 2.00045 2.00589 2.01626 2.03041 2.04446 2.05696 2.07721 2.08259 2.08599 2.09393 2.10948 2.11770 2.12583 2.13277 2.16540 2.17955 2.18093 2.19069 2.19426 2.22478 2.26019 2.26222 2.28579 2.29714 2.30553 2.33497 2.34511 2.37373 2.38858 2.40851 2.41273 2.41998 2.44563 2.46213 2.49549 2.52108 2.52902 2.53698 2.54085 2.56216 2.57325 2.58264 2.59438 2.60495 2.62696 2.63929 2.64596 2.66073 2.67091 2.69194 2.71084 2.71366 2.71883 2.73314 2.73692 2.75185 2.76371 2.76770 2.77486 2.79346 2.80825 2.81075 2.81957 2.82812 2.84457 2.86358 2.86793 2.87457 2.87627 2.88420 2.90307 2.91527 2.94410 2.94918 2.95858 2.96259 2.96970 2.97801 2.98680 2.99483 3.01032 3.02278 3.02872 3.05043 3.08636 3.11503 3.13974 3.14351 3.18265 3.18935 3.21317 3.23175 3.28403 3.34089 3.34610 3.37715 3.38637 3.39051 3.44754 3.46527 3.50618 3.51330 3.55909 3.58864 3.63388 3.67257 3.68808 3.70994 3.72456 3.72571 3.74238 3.74720 3.75631 3.77888 3.79057 3.80002 3.81145 3.82083 3.84868 3.85219 3.86511 3.86915 3.88788 3.89288 3.90290 3.93868 3.96643 3.97060 3.98186 3.99054 4.00746 4.04320 4.09025 4.09257 4.10548 4.13909 4.15362 4.15628 4.18211 4.19642 4.20728 4.32339 4.39072 4.54546 4.66926 4.84191 4.85479 4.88142 4.89337 4.90711 4.99012 5.04388 5.13495 5.21468 5.27285 5.43458 5.76726 5.81337 6.28884 6.31904 6.32254 6.32284 6.33474 6.36072 6.36613 6.43380 6.44338 6.69611 6.71858 6.74623 7.94280 17.26188 17.44357 17.46165 23.49741 23.61778 23.75195 23.79879 23.82888 23.83926 23.92405 23.93221 23.96869 23.99330 24.00573 24.06471 24.09601 24.18750 35.52282 35.54319 35.61153 49.91428 50.02733 66.72046 66.74134 66.78948 66.80085 189.10655 1-A. Mulliken charges: 1 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 S F F F F O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.118520 -0.204717 -0.112219 -0.102884 -0.089457 -0.026615 -0.418636 0.559333 -0.132594 0.084481 0.202021 -0.368146 -0.607976 -0.481533 0.129341 -0.307951 -0.310128 -0.219513 0.128077 -0.009423 -0.312033 0.154360 -0.630517 0.544557 0.182321 0.165892 0.166302 0.174066 0.163296 0.160009 0.162087 0.252284 0.257148 0.182330 0.184300 0.181398 0.182219 -0.00000 7.2028 0.9007 2.5725 7.7012 -148.8130 -151.9242 -140.2010 -12.7126 -2.3678 7.0084 -1.8336 -4.9448 6.7784 -12.7126 -2.3678 7.0084 -14.4956 -6.7566 0.3636 -30.5399 -58.4792 71.5969 14.8082 15.3621 -15.9776 4.0846 -11898.2446 -2108.8225 -1173.4016 -227.7627 162.6123 -149.5275 28.9660 37.5264 -26.9415 -2369.6468 -1973.1864 -537.4903 60.9585 25.7203 53.4500 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-324 APULGAR 2022-11-14T00:00:00.000 0 Wavefunction flufenacet CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1653.9892071 RMSD=2.961e-09 Dipole=-2.4349147,-1.3022884,1.2471914 Quadrupole=3.8688109,-9.4304834,5.5616724,0.4666092,4.34589,7.3105551 PG=C01 [X(C14H13F4N3O2S1)] 0 2.4153783568 2.6363548197 1.1425993752 0 -2.7044917186 -5.3318285868 1.949496031 0 5.4472512531 2.7095116058 0.2765043958 0 5.1566944833 1.6035925364 -1.5762877494 0 4.3575759804 3.6147788306 -1.3680542468 0 0.2028106684 1.2964696475 1.7000676673 0 -1.4160935505 1.7721721421 -0.3739327427 0 -2.4284219822 -0.2724884747 -0.3160401182 0 1.5537277638 0.5025970774 -0.0465327349 0 2.7272328479 0.8269555024 -0.6656258561 0 -3.2226184554 0.0095234661 -1.5520387522 0 -2.4909528911 -1.5824135979 0.2778623716 0 -4.5925350369 -0.6592900132 -1.4925872798 0 -2.4361267844 -0.3916501335 -2.8009439646 0 -1.5692174781 0.6609891042 0.1443449821 0 -0.7892212937 0.2862544839 1.4102204137 0 -3.3561250043 -1.8182078564 1.3467495266 0 -1.698126474 -2.6148647274 -0.2276615284 0 -3.4318137657 -3.0852826867 1.9198927826 0 -1.7668917154 -3.8874697906 0.3333590882 0 -2.6345402124 -4.0882995658 1.3942939643 0 1.257040479 1.3420430711 0.9067970413 0 3.2856632296 1.8842546154 -0.1740331799 0 4.5690535957 2.4457927852 -0.7178529657 0 -3.3644661262 1.0900621477 -1.5554689117 0 -5.1379026016 -0.3736380483 -0.5902795806 0 -5.1736837388 -0.3404082177 -2.361034571 0 -4.5125239719 -1.7488541352 -1.5208804208 0 -2.9835092913 -0.0798374583 -3.6945288225 0 -2.3003619534 -1.4752875535 -2.8465160592 0 -1.4537214951 0.0860695621 -2.8129331619 0 -1.4522933077 0.2921937971 2.2736018887 0 -0.3087928556 -0.6871709981 1.3292305723 0 -3.967466302 -1.0113142157 1.7303968091 0 -1.0215048039 -2.4201224903 -1.0495282182 0 -4.0924518434 -3.2935879443 2.751869468 0 -1.1607021532 -4.7044089792 -0.0370964398 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H13F4N3O2S)] 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 0 350.22731279999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;8;9;10;6;7;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4154,2.6364,1.1426;-2.7045,-5.3318,1.9495;5.4473,2.7095,.2765;5.1567,1.6036,-1.5763;4.3576,3.6148,-1.3681;.2028,1.2965,1.7001;-1.4161,1.7722,-.3739;-2.4284,-.2725,-.316;1.5537,.5026,-.0465;2.7272,.827,-.6656;-3.2226,.0095,-1.552;-2.491,-1.5824,.2779;-4.5925,-.6593,-1.4926;-2.4361,-.3916,-2.8009;-1.5692,.661,.1443;-.7892,.2863,1.4102;-3.3561,-1.8182,1.3467;-1.6981,-2.6149,-.2277;-3.4318,-3.0853,1.9199;-1.7669,-3.8875,.3334;-2.6345,-4.0883,1.3943;1.257,1.342,.9068;3.2857,1.8843,-.174;4.5691,2.4458,-.7179;-3.3645,1.0901,-1.5555;-5.1379,-.3736,-.5903;-5.1737,-.3404,-2.361;-4.5125,-1.7489,-1.5209;-2.9835,-.0798,-3.6945;-2.3004,-1.4753,-2.8465;-1.4537,.0861,-2.8129;-1.4523,.2922,2.2736;-.3088,-.6872,1.3292;-3.9675,-1.0113,1.7304;-1.0215,-2.4201,-1.0495;-4.0925,-3.2936,2.7519;-1.1607,-4.7044,-.0371; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/flufenac #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 flufenacet CONF8 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 32 19 19 19 19 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 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 0 1 1 1 1 0 0 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 638 A 614 A 614 982 638 93 93 2246.3984144079 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402865210 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.505582 0.000000 3.154002 11.572077 0.000000 3.996719 11.060265 2.177227 0.000000 3.321570 11.871004 2.170593 2.174126 0.000000 2.646038 7.242165 5.614924 5.947251 5.661272 0.000000 4.210328 7.584531 6.957527 6.683982 6.141558 2.673691 0.000000 5.835358 5.550296 8.442136 7.914663 7.890966 3.667384 2.282279 0.000000 2.590251 7.493803 4.487132 4.066167 4.392455 2.346449 3.246360 4.065822 0.000000 2.576986 8.618185 3.439495 2.708275 3.305054 3.491369 4.259774 5.283159 1.365869 0.000000 6.778519 6.407749 9.262837 8.529627 8.395896 4.895507 2.785390 1.495985 5.032212 6.070803 0.000000 6.528236 4.110726 9.024174 8.489701 8.753411 4.191300 3.582374 1.439630 4.562011 5.824491 2.533404 0.000000 8.180240 6.102890 10.736658 10.008752 9.919055 6.083862 4.153694 2.493444 6.420094 7.514772 1.525620 2.898844 0.000000 6.946758 6.858867 9.013076 7.945547 8.016174 5.483871 3.407782 2.487771 4.930051 5.718817 1.529468 3.301511 2.536439 0.000000 4.558024 6.360918 7.310591 7.006209 6.792577 2.442170 1.235632 1.349654 3.132780 4.375281 2.456799 2.429049 3.682816 3.245660 0.000000 3.982970 5.960028 6.786094 6.782958 6.729592 1.445224 2.405020 2.445230 2.767371 4.119095 3.843564 2.769485 4.877042 4.572281 1.533382 0.000000 7.293494 3.624012 9.957163 9.629172 9.817774 4.742581 4.428916 2.452499 5.606605 6.932084 3.429490 1.395221 3.306605 4.481610 3.284088 3.319907 0.000000 6.809834 3.624180 8.925222 8.161050 8.762448 4.756915 4.398526 2.455172 4.508429 5.623321 3.311414 1.396454 3.715092 3.479815 3.299428 3.453297 2.421238 0.000000 8.217723 2.361534 10.729313 10.390924 10.787771 5.697242 5.737563 3.730684 6.449445 7.741083 4.655738 2.416630 4.344851 5.525699 4.544930 4.313968 1.392731 2.799813 0.000000 7.791440 2.361602 9.775851 9.040717 9.832988 5.711466 5.714444 3.731947 5.517565 6.589456 4.567321 2.416739 4.662562 4.742624 4.556674 4.419892 2.799012 1.392479 2.435684 0.000000 8.413442 1.363637 10.619559 10.095808 10.763720 6.094243 6.241504 4.186662 6.379177 7.559869 5.081227 2.747090 4.891414 5.595052 5.025239 4.747860 2.382491 2.382986 1.384898 1.385182 0.000000 1.752881 7.830806 4.452539 4.630488 4.466945 1.320135 2.995150 4.205315 1.304427 2.213435 5.280987 4.795358 6.631735 5.512941 3.005479 2.356971 5.609103 5.067260 6.527858 6.068015 6.698558 0.000000 1.748305 9.615778 2.357222 2.354962 2.359957 3.655369 4.707339 6.109212 2.219197 1.292822 6.911675 6.752132 8.382972 6.694721 5.016733 4.654906 7.754635 6.714396 8.614251 7.687559 8.554523 2.361673 0.000000 2.852352 10.977732 1.352599 1.338482 1.354257 5.121656 6.032747 7.517657 3.649503 2.452685 8.206182 8.189114 9.704456 7.839828 6.450371 6.156575 9.233241 8.070198 10.077915 9.019948 9.952251 3.850608 1.502716 0.000000 6.563322 7.345817 9.144676 8.536646 8.126454 4.833900 2.378541 2.066133 5.177899 6.161967 1.089815 3.356524 2.138303 2.146740 2.509261 4.009153 4.108646 4.273903 5.432879 5.558394 6.004109 5.242573 6.838372 8.091992 0.000000 8.313542 6.079112 11.059051 10.529026 10.328432 6.046335 4.301531 2.725202 6.770625 7.956598 2.177179 3.036635 1.092329 3.490982 3.787564 4.832027 3.002265 4.121486 4.069978 4.956192 4.899394 6.788232 8.730853 10.108930 2.493809 0.000000 8.873017 7.042149 11.360585 10.540953 10.366987 6.933874 4.746689 3.423898 7.164192 8.164657 2.140930 3.962751 1.092529 2.773151 4.502433 5.817094 4.385781 4.669468 5.375387 5.607819 5.881873 7.406995 9.016244 10.265666 2.443041 1.771428 0.000000 8.620906 5.305676 11.059147 10.234049 10.366802 6.471699 4.827111 2.823965 6.636426 7.731774 2.180990 2.711075 1.092864 2.791414 4.152514 5.157131 3.092793 3.216088 3.846153 3.943397 4.183069 6.981056 8.707767 10.035685 3.062463 1.774355 1.768251 0.000000 7.741027 7.714679 9.727656 8.578100 8.541323 6.414712 4.112553 3.429201 5.850951 6.527565 2.157643 4.275540 2.788059 1.093320 4.157643 5.568428 5.345583 4.483050 6.383996 5.674690 6.487347 6.416869 7.453460 8.501801 2.467665 3.789999 2.577396 3.138192 0.000000 7.420030 6.167492 9.342982 8.167048 8.510156 5.883871 4.176313 2.804716 5.158095 5.944183 2.175061 3.132019 2.784427 1.093059 3.747466 4.848338 4.337707 2.918856 5.156639 4.026763 4.992392 5.888958 7.045024 8.191151 3.062701 3.788914 3.127239 2.593417 1.770056 0.000000 6.092629 7.321119 8.003155 6.894184 6.950586 4.957453 2.965313 2.704271 4.107459 4.758174 2.173640 3.662336 3.485832 1.092465 3.014858 4.279797 4.954631 3.746787 6.030752 5.078016 6.043215 4.770964 5.714808 6.799373 2.498032 4.327206 3.771500 3.793760 1.773411 1.776447 0.000000 4.661882 5.770847 7.578624 7.760163 7.619436 2.019129 3.033329 2.824525 3.803085 5.137457 4.224864 2.928471 4.995060 5.214076 2.164120 1.088636 2.989553 3.842882 3.930771 4.618777 4.621646 3.211048 5.565412 7.059986 4.353709 4.714750 5.977356 5.284788 6.172650 5.482592 5.090710 0.000000 4.301368 5.262789 6.765924 6.600090 6.896167 2.081847 3.189867 2.715088 2.603316 3.935668 4.156618 2.582374 5.129706 4.655236 2.193208 1.088544 3.250505 2.840803 3.981593 3.655096 4.120802 2.597690 4.668206 6.148122 4.562586 5.206066 6.116001 5.188609 5.723733 4.693009 4.366496 1.777241 0.000000 7.375073 4.506657 10.227182 10.050981 10.015361 4.766340 4.322673 2.665038 5.994413 7.344328 3.517285 2.148512 3.301857 4.823073 3.326223 3.447817 1.082590 3.399304 2.150390 3.881561 3.370088 5.788962 8.038598 9.529831 3.946683 2.676208 4.317972 3.378144 5.591569 4.893122 5.307072 2.884493 3.694847 0.000000 6.495041 4.506065 8.361598 7.391746 8.090488 4.782498 4.264676 2.670160 4.022451 4.974327 3.316715 2.150116 4.006131 3.030398 3.349414 3.664532 3.399250 1.082223 3.881944 2.149671 3.370010 4.813820 6.151898 7.418995 4.250511 4.619928 4.825541 3.586083 4.040102 2.399449 3.094739 4.311082 3.028130 4.288521 0.000000 8.950186 2.593195 11.539955 11.325283 11.666288 6.373711 6.526520 4.616070 7.356726 8.669847 5.494614 3.407877 5.020460 6.480617 5.366989 5.052388 2.166399 3.882147 1.082598 3.407362 2.144781 7.315083 9.476684 10.954503 6.188660 4.559499 6.002676 4.562790 7.287935 6.153026 7.025099 4.478505 4.809718 2.503558 4.964301 0.000000 8.250263 2.592970 9.936278 9.059221 10.071332 6.394330 6.490361 4.618099 5.872064 6.790219 5.363554 3.408170 5.500811 5.278774 5.383986 5.209553 3.881375 2.165949 3.407246 1.082632 2.144917 6.579969 7.949805 9.187977 6.382627 5.905905 6.367826 4.708676 6.171394 4.429321 5.544350 5.512748 4.327909 4.963961 2.502471 4.285312 0.000000 C14H13F4N3O2S 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 0 350.22731279999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;8;9;10;6;7;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3411,.2805,1.5074;5.4756,3.1317,-.6123;-5.9222,1.2122,-.0475;-5.2028,.6142,-2.0134;-5.692,-.8927,-.5246;-.7236,.3464,1.8898;.1488,-2.0202,1.0027;2.1535,-1.23,.2506;-1.5108,.4371,-.3188;-2.7036,.4419,-.9843;2.5354,-2.5547,-.3302;3.007,-.0918,.0303;4.0399,-2.7877,-.2315;2.0228,-2.6814,-1.7657;.9554,-1.0955,.8573;.6408,.2974,1.4159;3.9351,.2775,1.0044;2.9138,.6279,-1.1628;4.7729,1.3701,.7948;3.7482,1.72,-1.387;4.6575,2.0617,-.3995;-1.6734,.3568,.9729;-3.7256,.3699,-.1957;-5.138,.3294,-.7072;2.029,-3.292,.2924;4.394,-2.6822,.7964;4.2576,-3.8042,-.5676;4.5992,-2.095,-.8653;2.2151,-3.6922,-2.1355;2.5319,-1.9752,-2.4267;.9476,-2.4944,-1.8134;1.2484,.4927,2.2979;.8031,1.0854,.6827;4.0002,-.2879,1.9253;2.1832,.3414,-1.9079;5.4991,1.6791,1.5358;3.6941,2.2971,-2.3014; 0.4097780 0.0925846 0.0868844 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= 614 RedAO= T EigKep= 1.05D-06 NBF= 614 NBsUse= 613 1.00D-06 EigRej= 7.54D-07 NBFU= 613 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= 610 609 609 610 610 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1653.98920711729 -1653.98920712 1 1.648925402125e+03 -8.387051567715e+03 2.837765761995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245896591 LenY= 4245488909 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6976 263.93 0.0192 0.000 90 94 0.10892 93 94 0.68952 -1653.81657217 2 Singlet-A 4.8455 255.87 0.0325 0.000 92 94 0.69440 3 Singlet-A 5.0868 243.74 0.0036 0.000 88 94 0.66010 89 94 0.20292 90 94 0.11942 4 Singlet-A 5.1814 239.29 0.0513 0.000 90 94 -0.40440 91 94 0.56204 5 Singlet-A 5.1990 238.48 0.0527 0.000 88 94 -0.10157 90 94 0.53533 91 94 0.42302 6 Singlet-A 5.2576 235.82 0.0063 0.000 91 96 -0.13382 91 97 -0.35490 93 95 0.52225 93 96 -0.18281 93 97 0.14931 7 Singlet-A 5.5198 224.62 0.0879 0.000 88 94 -0.17022 89 94 0.59141 92 95 -0.18650 92 96 0.11791 92 97 0.19002 8 Singlet-A 5.5282 224.28 0.0105 0.000 89 94 -0.29988 92 95 -0.33272 92 96 0.26547 92 97 0.39191 93 97 0.19054 9 Singlet-A 5.5895 221.82 0.0006 0.000 89 96 0.14293 90 95 -0.14962 90 96 -0.34038 90 97 0.10196 92 95 0.35857 92 96 0.15658 92 97 0.22564 93 96 -0.28188 93 97 0.13542 10 Singlet-A 5.5977 221.49 0.0025 0.000 90 95 0.15480 90 96 0.22038 92 95 0.38551 92 96 -0.18478 92 97 0.36971 93 95 0.14545 93 96 0.24200 PT40559.100S 2022-11-14T18:05:03.000 -88.92443 -24.73914 -24.73634 -24.73446 -24.69919 -19.20602 -19.10965 -14.38451 -14.36513 -14.35913 -10.46304 -10.32804 -10.29374 -10.27997 -10.26960 -10.25105 -10.22466 -10.21330 -10.19226 -10.19225 -10.19002 -10.19001 -10.15650 -10.15478 -8.01057 -5.97333 -5.97017 -5.96601 -1.34484 -1.25837 -1.25281 -1.23551 -1.13616 -1.06403 -1.05579 -0.96123 -0.87290 -0.87269 -0.84568 -0.79639 -0.77156 -0.76445 -0.75712 -0.74882 -0.68838 -0.66926 -0.65139 -0.64054 -0.63834 -0.62670 -0.62283 -0.60790 -0.57714 -0.56715 -0.55433 -0.53835 -0.53408 -0.51460 -0.50201 -0.49936 -0.49622 -0.48616 -0.48232 -0.47960 -0.46567 -0.46237 -0.45710 -0.45530 -0.44935 -0.44550 -0.44202 -0.43880 -0.43873 -0.42680 -0.41698 -0.41303 -0.40663 -0.39602 -0.38713 -0.37896 -0.37509 -0.36733 -0.36258 -0.35011 -0.34723 -0.34005 -0.32495 -0.30531 -0.29496 -0.28125 -0.27536 -0.26802 -0.25988 -0.06945 -0.03249 -0.03058 -0.02779 -0.00717 -0.00052 0.00107 0.00935 0.01810 0.02100 0.02598 0.02899 0.03326 0.03723 0.04354 0.04624 0.04993 0.05409 0.05449 0.05770 0.06333 0.06664 0.07187 0.07507 0.07697 0.07884 0.08261 0.08717 0.09642 0.09900 0.10469 0.10549 0.10939 0.11150 0.11525 0.11786 0.12178 0.12474 0.12681 0.12890 0.13278 0.13363 0.13703 0.14077 0.14439 0.14850 0.15143 0.15500 0.15748 0.16218 0.16273 0.16378 0.16750 0.16826 0.17217 0.17709 0.17836 0.18140 0.18474 0.18657 0.19064 0.19494 0.19511 0.19968 0.20159 0.20316 0.20820 0.21022 0.21540 0.21612 0.21711 0.22203 0.22727 0.22950 0.23243 0.23442 0.23979 0.24102 0.24186 0.24598 0.25053 0.25202 0.25639 0.26305 0.26552 0.26834 0.27178 0.27451 0.27935 0.28006 0.28265 0.28535 0.29182 0.29453 0.30059 0.30378 0.30558 0.31065 0.31560 0.31619 0.31965 0.32021 0.32848 0.33289 0.33658 0.33838 0.33991 0.34333 0.34839 0.34885 0.35366 0.35641 0.35911 0.36216 0.36332 0.36866 0.37015 0.37299 0.37604 0.37974 0.38775 0.39230 0.39266 0.39633 0.40466 0.40984 0.41309 0.41674 0.42639 0.43057 0.43617 0.44027 0.45008 0.45035 0.45105 0.46593 0.47106 0.47510 0.48220 0.49466 0.50547 0.51479 0.52196 0.53066 0.53558 0.53973 0.54603 0.55406 0.55920 0.56747 0.57228 0.57876 0.58919 0.60196 0.60854 0.61100 0.61375 0.61841 0.62687 0.62915 0.63602 0.64177 0.64748 0.65919 0.66348 0.66833 0.67949 0.68136 0.68467 0.68991 0.70462 0.70695 0.70780 0.71460 0.72184 0.72602 0.73010 0.73578 0.73838 0.74627 0.74881 0.75317 0.76272 0.76438 0.76880 0.77474 0.78589 0.78985 0.79447 0.80814 0.81332 0.81920 0.83384 0.83654 0.84688 0.85173 0.85658 0.87570 0.87834 0.88851 0.88961 0.89845 0.90577 0.90758 0.91435 0.92086 0.93574 0.94225 0.95302 0.96070 0.97168 0.98020 0.99263 1.00358 1.00933 1.02404 1.02745 1.04615 1.05091 1.05839 1.06196 1.06678 1.07670 1.08603 1.09471 1.11814 1.12051 1.14380 1.15232 1.16108 1.16649 1.19559 1.20576 1.21992 1.22740 1.24362 1.24662 1.25941 1.27259 1.27351 1.27827 1.29285 1.30034 1.30870 1.31632 1.35108 1.36314 1.36817 1.39284 1.40042 1.40465 1.41372 1.41466 1.41973 1.42919 1.43294 1.44424 1.45315 1.45480 1.46481 1.46783 1.47585 1.47939 1.48458 1.49444 1.50148 1.50584 1.51065 1.51933 1.52789 1.53311 1.54573 1.55167 1.56274 1.56797 1.57989 1.58346 1.59654 1.59831 1.60760 1.61221 1.62078 1.62700 1.63852 1.64530 1.65561 1.65707 1.66779 1.67516 1.68970 1.70074 1.70304 1.70319 1.71629 1.72259 1.73015 1.74332 1.74653 1.75968 1.77067 1.78261 1.79610 1.81478 1.83029 1.83674 1.85235 1.86258 1.87201 1.87681 1.88803 1.90164 1.90661 1.91528 1.92096 1.92545 1.93127 1.93890 1.94231 1.94757 1.96121 1.96959 1.98242 2.00045 2.00589 2.01626 2.03041 2.04446 2.05696 2.07721 2.08259 2.08599 2.09393 2.10948 2.11770 2.12583 2.13277 2.16540 2.17955 2.18093 2.19069 2.19426 2.22478 2.26019 2.26222 2.28579 2.29714 2.30553 2.33497 2.34511 2.37373 2.38858 2.40851 2.41273 2.41998 2.44563 2.46213 2.49549 2.52108 2.52902 2.53698 2.54085 2.56216 2.57325 2.58264 2.59438 2.60495 2.62696 2.63929 2.64596 2.66073 2.67091 2.69194 2.71084 2.71366 2.71883 2.73314 2.73692 2.75185 2.76371 2.76770 2.77486 2.79346 2.80825 2.81075 2.81957 2.82812 2.84457 2.86358 2.86793 2.87457 2.87627 2.88420 2.90307 2.91527 2.94410 2.94918 2.95858 2.96259 2.96970 2.97801 2.98680 2.99483 3.01032 3.02278 3.02872 3.05043 3.08636 3.11503 3.13974 3.14351 3.18265 3.18935 3.21317 3.23175 3.28403 3.34089 3.34610 3.37715 3.38637 3.39051 3.44754 3.46527 3.50618 3.51330 3.55909 3.58864 3.63388 3.67257 3.68808 3.70994 3.72456 3.72571 3.74238 3.74720 3.75631 3.77888 3.79057 3.80002 3.81145 3.82083 3.84868 3.85219 3.86511 3.86915 3.88788 3.89288 3.90290 3.93868 3.96643 3.97060 3.98186 3.99054 4.00746 4.04320 4.09025 4.09257 4.10548 4.13909 4.15362 4.15628 4.18211 4.19642 4.20728 4.32339 4.39072 4.54546 4.66926 4.84191 4.85479 4.88142 4.89337 4.90711 4.99012 5.04388 5.13495 5.21468 5.27285 5.43458 5.76726 5.81337 6.28884 6.31904 6.32254 6.32284 6.33474 6.36072 6.36613 6.43380 6.44338 6.69611 6.71858 6.74623 7.94280 17.26188 17.44357 17.46165 23.49741 23.61778 23.75195 23.79879 23.82888 23.83926 23.92405 23.93221 23.96869 23.99330 24.00573 24.06471 24.09601 24.18750 35.52282 35.54319 35.61153 49.91428 50.02733 66.72046 66.74134 66.78948 66.80085 189.10655 1-A. Mulliken charges: 1 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 S F F F F O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.118520 -0.204717 -0.112219 -0.102884 -0.089457 -0.026615 -0.418636 0.559333 -0.132594 0.084481 0.202021 -0.368146 -0.607976 -0.481533 0.129341 -0.307951 -0.310128 -0.219513 0.128077 -0.009423 -0.312033 0.154360 -0.630517 0.544557 0.182321 0.165892 0.166302 0.174066 0.163296 0.160009 0.162087 0.252284 0.257148 0.182330 0.184300 0.181398 0.182219 -0.00000 7.2028 0.9007 2.5725 7.7012 -148.8130 -151.9242 -140.2010 -12.7126 -2.3678 7.0084 -1.8336 -4.9448 6.7784 -12.7126 -2.3678 7.0084 -14.4956 -6.7566 0.3636 -30.5399 -58.4792 71.5969 14.8082 15.3621 -15.9776 4.0846 -11898.2446 -2108.8225 -1173.4016 -227.7627 162.6123 -149.5275 28.9660 37.5264 -26.9415 -2369.6468 -1973.1864 -537.4903 60.9585 25.7203 53.4500 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-324 APULGAR 2022-11-14T00:00:00.000 0 Electronic spectrum flufenacet CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1653.9892071 RMSD=2.902e-09 PG=C01 [X(C14H13F4N3O2S1)] 0 2.4153783568 2.6363548197 1.1425993752 0 -2.7044917186 -5.3318285868 1.949496031 0 5.4472512531 2.7095116058 0.2765043958 0 5.1566944833 1.6035925364 -1.5762877494 0 4.3575759804 3.6147788306 -1.3680542468 0 0.2028106684 1.2964696475 1.7000676673 0 -1.4160935505 1.7721721421 -0.3739327427 0 -2.4284219822 -0.2724884747 -0.3160401182 0 1.5537277638 0.5025970774 -0.0465327349 0 2.7272328479 0.8269555024 -0.6656258561 0 -3.2226184554 0.0095234661 -1.5520387522 0 -2.4909528911 -1.5824135979 0.2778623716 0 -4.5925350369 -0.6592900132 -1.4925872798 0 -2.4361267844 -0.3916501335 -2.8009439646 0 -1.5692174781 0.6609891042 0.1443449821 0 -0.7892212937 0.2862544839 1.4102204137 0 -3.3561250043 -1.8182078564 1.3467495266 0 -1.698126474 -2.6148647274 -0.2276615284 0 -3.4318137657 -3.0852826867 1.9198927826 0 -1.7668917154 -3.8874697906 0.3333590882 0 -2.6345402124 -4.0882995658 1.3942939643 0 1.257040479 1.3420430711 0.9067970413 0 3.2856632296 1.8842546154 -0.1740331799 0 4.5690535957 2.4457927852 -0.7178529657 0 -3.3644661262 1.0900621477 -1.5554689117 0 -5.1379026016 -0.3736380483 -0.5902795806 0 -5.1736837388 -0.3404082177 -2.361034571 0 -4.5125239719 -1.7488541352 -1.5208804208 0 -2.9835092913 -0.0798374583 -3.6945288225 0 -2.3003619534 -1.4752875535 -2.8465160592 0 -1.4537214951 0.0860695621 -2.8129331619 0 -1.4522933077 0.2921937971 2.2736018887 0 -0.3087928556 -0.6871709981 1.3292305723 0 -3.967466302 -1.0113142157 1.7303968091 0 -1.0215048039 -2.4201224903 -1.0495282182 0 -4.0924518434 -3.2935879443 2.751869468 0 -1.1607021532 -4.7044089792 -0.0370964398 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H13F4N3O2S)] 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 0 350.22731279999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;8;9;10;6;7;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4154,2.6364,1.1426;-2.7045,-5.3318,1.9495;5.4473,2.7095,.2765;5.1567,1.6036,-1.5763;4.3576,3.6148,-1.3681;.2028,1.2965,1.7001;-1.4161,1.7722,-.3739;-2.4284,-.2725,-.316;1.5537,.5026,-.0465;2.7272,.827,-.6656;-3.2226,.0095,-1.552;-2.491,-1.5824,.2779;-4.5925,-.6593,-1.4926;-2.4361,-.3916,-2.8009;-1.5692,.661,.1443;-.7892,.2863,1.4102;-3.3561,-1.8182,1.3467;-1.6981,-2.6149,-.2277;-3.4318,-3.0853,1.9199;-1.7669,-3.8875,.3334;-2.6345,-4.0883,1.3943;1.257,1.342,.9068;3.2857,1.8843,-.174;4.5691,2.4458,-.7179;-3.3645,1.0901,-1.5555;-5.1379,-.3736,-.5903;-5.1737,-.3404,-2.361;-4.5125,-1.7489,-1.5209;-2.9835,-.0798,-3.6945;-2.3004,-1.4753,-2.8465;-1.4537,.0861,-2.8129;-1.4523,.2922,2.2736;-.3088,-.6872,1.3292;-3.9675,-1.0113,1.7304;-1.0215,-2.4201,-1.0495;-4.0925,-3.2936,2.7519;-1.1607,-4.7044,-.0371; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/flufenac #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 flufenacet CONF8 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 32 19 19 19 19 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 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 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 0 1 1 1 1 0 0 2 2 2 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 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 1205 A 1061 A 1061 1549 1205 93 93 2246.3984144079 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402865210 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.505582 0.000000 3.154002 11.572077 0.000000 3.996719 11.060265 2.177227 0.000000 3.321570 11.871004 2.170593 2.174126 0.000000 2.646038 7.242165 5.614924 5.947251 5.661272 0.000000 4.210328 7.584531 6.957527 6.683982 6.141558 2.673691 0.000000 5.835358 5.550296 8.442136 7.914663 7.890966 3.667384 2.282279 0.000000 2.590251 7.493803 4.487132 4.066167 4.392455 2.346449 3.246360 4.065822 0.000000 2.576986 8.618185 3.439495 2.708275 3.305054 3.491369 4.259774 5.283159 1.365869 0.000000 6.778519 6.407749 9.262837 8.529627 8.395896 4.895507 2.785390 1.495985 5.032212 6.070803 0.000000 6.528236 4.110726 9.024174 8.489701 8.753411 4.191300 3.582374 1.439630 4.562011 5.824491 2.533404 0.000000 8.180240 6.102890 10.736658 10.008752 9.919055 6.083862 4.153694 2.493444 6.420094 7.514772 1.525620 2.898844 0.000000 6.946758 6.858867 9.013076 7.945547 8.016174 5.483871 3.407782 2.487771 4.930051 5.718817 1.529468 3.301511 2.536439 0.000000 4.558024 6.360918 7.310591 7.006209 6.792577 2.442170 1.235632 1.349654 3.132780 4.375281 2.456799 2.429049 3.682816 3.245660 0.000000 3.982970 5.960028 6.786094 6.782958 6.729592 1.445224 2.405020 2.445230 2.767371 4.119095 3.843564 2.769485 4.877042 4.572281 1.533382 0.000000 7.293494 3.624012 9.957163 9.629172 9.817774 4.742581 4.428916 2.452499 5.606605 6.932084 3.429490 1.395221 3.306605 4.481610 3.284088 3.319907 0.000000 6.809834 3.624180 8.925222 8.161050 8.762448 4.756915 4.398526 2.455172 4.508429 5.623321 3.311414 1.396454 3.715092 3.479815 3.299428 3.453297 2.421238 0.000000 8.217723 2.361534 10.729313 10.390924 10.787771 5.697242 5.737563 3.730684 6.449445 7.741083 4.655738 2.416630 4.344851 5.525699 4.544930 4.313968 1.392731 2.799813 0.000000 7.791440 2.361602 9.775851 9.040717 9.832988 5.711466 5.714444 3.731947 5.517565 6.589456 4.567321 2.416739 4.662562 4.742624 4.556674 4.419892 2.799012 1.392479 2.435684 0.000000 8.413442 1.363637 10.619559 10.095808 10.763720 6.094243 6.241504 4.186662 6.379177 7.559869 5.081227 2.747090 4.891414 5.595052 5.025239 4.747860 2.382491 2.382986 1.384898 1.385182 0.000000 1.752881 7.830806 4.452539 4.630488 4.466945 1.320135 2.995150 4.205315 1.304427 2.213435 5.280987 4.795358 6.631735 5.512941 3.005479 2.356971 5.609103 5.067260 6.527858 6.068015 6.698558 0.000000 1.748305 9.615778 2.357222 2.354962 2.359957 3.655369 4.707339 6.109212 2.219197 1.292822 6.911675 6.752132 8.382972 6.694721 5.016733 4.654906 7.754635 6.714396 8.614251 7.687559 8.554523 2.361673 0.000000 2.852352 10.977732 1.352599 1.338482 1.354257 5.121656 6.032747 7.517657 3.649503 2.452685 8.206182 8.189114 9.704456 7.839828 6.450371 6.156575 9.233241 8.070198 10.077915 9.019948 9.952251 3.850608 1.502716 0.000000 6.563322 7.345817 9.144676 8.536646 8.126454 4.833900 2.378541 2.066133 5.177899 6.161967 1.089815 3.356524 2.138303 2.146740 2.509261 4.009153 4.108646 4.273903 5.432879 5.558394 6.004109 5.242573 6.838372 8.091992 0.000000 8.313542 6.079112 11.059051 10.529026 10.328432 6.046335 4.301531 2.725202 6.770625 7.956598 2.177179 3.036635 1.092329 3.490982 3.787564 4.832027 3.002265 4.121486 4.069978 4.956192 4.899394 6.788232 8.730853 10.108930 2.493809 0.000000 8.873017 7.042149 11.360585 10.540953 10.366987 6.933874 4.746689 3.423898 7.164192 8.164657 2.140930 3.962751 1.092529 2.773151 4.502433 5.817094 4.385781 4.669468 5.375387 5.607819 5.881873 7.406995 9.016244 10.265666 2.443041 1.771428 0.000000 8.620906 5.305676 11.059147 10.234049 10.366802 6.471699 4.827111 2.823965 6.636426 7.731774 2.180990 2.711075 1.092864 2.791414 4.152514 5.157131 3.092793 3.216088 3.846153 3.943397 4.183069 6.981056 8.707767 10.035685 3.062463 1.774355 1.768251 0.000000 7.741027 7.714679 9.727656 8.578100 8.541323 6.414712 4.112553 3.429201 5.850951 6.527565 2.157643 4.275540 2.788059 1.093320 4.157643 5.568428 5.345583 4.483050 6.383996 5.674690 6.487347 6.416869 7.453460 8.501801 2.467665 3.789999 2.577396 3.138192 0.000000 7.420030 6.167492 9.342982 8.167048 8.510156 5.883871 4.176313 2.804716 5.158095 5.944183 2.175061 3.132019 2.784427 1.093059 3.747466 4.848338 4.337707 2.918856 5.156639 4.026763 4.992392 5.888958 7.045024 8.191151 3.062701 3.788914 3.127239 2.593417 1.770056 0.000000 6.092629 7.321119 8.003155 6.894184 6.950586 4.957453 2.965313 2.704271 4.107459 4.758174 2.173640 3.662336 3.485832 1.092465 3.014858 4.279797 4.954631 3.746787 6.030752 5.078016 6.043215 4.770964 5.714808 6.799373 2.498032 4.327206 3.771500 3.793760 1.773411 1.776447 0.000000 4.661882 5.770847 7.578624 7.760163 7.619436 2.019129 3.033329 2.824525 3.803085 5.137457 4.224864 2.928471 4.995060 5.214076 2.164120 1.088636 2.989553 3.842882 3.930771 4.618777 4.621646 3.211048 5.565412 7.059986 4.353709 4.714750 5.977356 5.284788 6.172650 5.482592 5.090710 0.000000 4.301368 5.262789 6.765924 6.600090 6.896167 2.081847 3.189867 2.715088 2.603316 3.935668 4.156618 2.582374 5.129706 4.655236 2.193208 1.088544 3.250505 2.840803 3.981593 3.655096 4.120802 2.597690 4.668206 6.148122 4.562586 5.206066 6.116001 5.188609 5.723733 4.693009 4.366496 1.777241 0.000000 7.375073 4.506657 10.227182 10.050981 10.015361 4.766340 4.322673 2.665038 5.994413 7.344328 3.517285 2.148512 3.301857 4.823073 3.326223 3.447817 1.082590 3.399304 2.150390 3.881561 3.370088 5.788962 8.038598 9.529831 3.946683 2.676208 4.317972 3.378144 5.591569 4.893122 5.307072 2.884493 3.694847 0.000000 6.495041 4.506065 8.361598 7.391746 8.090488 4.782498 4.264676 2.670160 4.022451 4.974327 3.316715 2.150116 4.006131 3.030398 3.349414 3.664532 3.399250 1.082223 3.881944 2.149671 3.370010 4.813820 6.151898 7.418995 4.250511 4.619928 4.825541 3.586083 4.040102 2.399449 3.094739 4.311082 3.028130 4.288521 0.000000 8.950186 2.593195 11.539955 11.325283 11.666288 6.373711 6.526520 4.616070 7.356726 8.669847 5.494614 3.407877 5.020460 6.480617 5.366989 5.052388 2.166399 3.882147 1.082598 3.407362 2.144781 7.315083 9.476684 10.954503 6.188660 4.559499 6.002676 4.562790 7.287935 6.153026 7.025099 4.478505 4.809718 2.503558 4.964301 0.000000 8.250263 2.592970 9.936278 9.059221 10.071332 6.394330 6.490361 4.618099 5.872064 6.790219 5.363554 3.408170 5.500811 5.278774 5.383986 5.209553 3.881375 2.165949 3.407246 1.082632 2.144917 6.579969 7.949805 9.187977 6.382627 5.905905 6.367826 4.708676 6.171394 4.429321 5.544350 5.512748 4.327909 4.963961 2.502471 4.285312 0.000000 C14H13F4N3O2S 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 0 350.22731279999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;8;9;10;6;7;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0F0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3411,.2805,1.5074;5.4756,3.1317,-.6123;-5.9222,1.2122,-.0475;-5.2028,.6142,-2.0134;-5.692,-.8927,-.5246;-.7236,.3464,1.8898;.1488,-2.0202,1.0027;2.1535,-1.23,.2506;-1.5108,.4371,-.3188;-2.7036,.4419,-.9843;2.5354,-2.5547,-.3302;3.007,-.0918,.0303;4.0399,-2.7877,-.2315;2.0228,-2.6814,-1.7657;.9554,-1.0955,.8573;.6408,.2974,1.4159;3.9351,.2775,1.0044;2.9138,.6279,-1.1628;4.7729,1.3701,.7948;3.7482,1.72,-1.387;4.6575,2.0617,-.3995;-1.6734,.3568,.9729;-3.7256,.3699,-.1957;-5.138,.3294,-.7072;2.029,-3.292,.2924;4.394,-2.6822,.7964;4.2576,-3.8042,-.5676;4.5992,-2.095,-.8653;2.2151,-3.6922,-2.1355;2.5319,-1.9752,-2.4267;.9476,-2.4944,-1.8134;1.2484,.4927,2.2979;.8031,1.0854,.6827;4.0002,-.2879,1.9253;2.1832,.3414,-1.9079;5.4991,1.6791,1.5358;3.6941,2.2971,-2.3014; 0.4097780 0.0925846 0.0868844 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= 1061 RedAO= T EigKep= 1.67D-06 NBF= 1061 NBsUse= 1058 1.00D-06 EigRej= 9.91D-07 NBFU= 1058 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= 1146 1143 1146 1146 1146 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1653.99276146559 -1654.03660428624 -0.043842820647 -1654.08041373535 -0.043809449110 -1654.08125807945 -0.000844344104 -1654.08134608437 -0.000088004922 -1654.08135267070 -0.000006586322 -1654.08135486422 -0.000002193523 -1654.08135488858 -0.000000024363 -1654.08135489865 -0.000000010064 -1654.08135489900 -0.000000000352 -1654.08135489923 -0.000000000236 -1654.08135490 11 1.648463065585e+03 -8.387351450819e+03 2.838435833857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243789087 LenY= 4242335857 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. PT34411.700S 2022-11-14T18:29:02.000 -88.92099 -24.73631 -24.73359 -24.73184 -24.69903 -19.20405 -19.10813 -14.38147 -14.36236 -14.35746 -10.45678 -10.32336 -10.29032 -10.27528 -10.26704 -10.24823 -10.22225 -10.21179 -10.19019 -10.19015 -10.18788 -10.18786 -10.15522 -10.15352 -8.00583 -5.96840 -5.96537 -5.96206 -1.33804 -1.25297 -1.24757 -1.23252 -1.13100 -1.05817 -1.05126 -0.95843 -0.87027 -0.86719 -0.83970 -0.79465 -0.76944 -0.76161 -0.75243 -0.74601 -0.68780 -0.66440 -0.64822 -0.63849 -0.63590 -0.62304 -0.61861 -0.60372 -0.57469 -0.56484 -0.55255 -0.53579 -0.53115 -0.51245 -0.49960 -0.49667 -0.49444 -0.48380 -0.47994 -0.47907 -0.46339 -0.46026 -0.45544 -0.45332 -0.44797 -0.44356 -0.44033 -0.43714 -0.43706 -0.42418 -0.41539 -0.41148 -0.40553 -0.39449 -0.38665 -0.37797 -0.37422 -0.36616 -0.36108 -0.34948 -0.34453 -0.33950 -0.32257 -0.30293 -0.29317 -0.27941 -0.27466 -0.26716 -0.25865 -0.06797 -0.03389 -0.03168 -0.02707 -0.00821 -0.00086 0.00084 0.00844 0.01703 0.01999 0.02488 0.02804 0.03185 0.03585 0.04190 0.04506 0.04841 0.05260 0.05340 0.05507 0.06231 0.06505 0.06967 0.07395 0.07494 0.07766 0.08077 0.08576 0.09503 0.09872 0.10381 0.10460 0.10790 0.11010 0.11358 0.11607 0.12083 0.12245 0.12447 0.12738 0.13082 0.13129 0.13555 0.13842 0.14233 0.14611 0.14794 0.15169 0.15522 0.15840 0.15918 0.16057 0.16489 0.16643 0.17008 0.17344 0.17505 0.17919 0.18152 0.18244 0.18710 0.18958 0.19134 0.19476 0.19630 0.19979 0.20271 0.20519 0.20768 0.20896 0.21375 0.21638 0.22106 0.22329 0.22662 0.22752 0.23196 0.23377 0.23454 0.24080 0.24457 0.24548 0.24929 0.25258 0.25670 0.25805 0.26181 0.26442 0.26836 0.27095 0.27205 0.27733 0.27997 0.28473 0.28768 0.29015 0.29057 0.29565 0.29860 0.30260 0.30553 0.30767 0.31085 0.31523 0.31775 0.32041 0.32615 0.32780 0.33331 0.33563 0.33795 0.33954 0.34357 0.34559 0.34621 0.35145 0.35214 0.35819 0.35904 0.36391 0.36568 0.36940 0.37148 0.37277 0.37631 0.37871 0.38567 0.38761 0.38958 0.39461 0.39720 0.40127 0.40447 0.41092 0.41156 0.41476 0.41678 0.42268 0.42333 0.42873 0.43234 0.43583 0.44054 0.44430 0.45269 0.45432 0.45515 0.46351 0.46853 0.47538 0.48098 0.48379 0.49144 0.49364 0.49608 0.50017 0.50428 0.51131 0.51487 0.51983 0.52591 0.52825 0.53132 0.53362 0.53561 0.54910 0.55273 0.55636 0.55784 0.55959 0.56744 0.56846 0.57175 0.57780 0.58041 0.58337 0.58974 0.59687 0.60170 0.60641 0.60779 0.61244 0.61532 0.62117 0.62364 0.62962 0.63323 0.63536 0.64022 0.64118 0.64957 0.65386 0.65467 0.65975 0.66552 0.66867 0.67489 0.67594 0.68071 0.68411 0.68681 0.69654 0.69693 0.70462 0.70725 0.71622 0.71684 0.72476 0.72536 0.72695 0.73368 0.73553 0.74240 0.74611 0.75018 0.75357 0.75499 0.76024 0.76693 0.77158 0.77549 0.77644 0.78225 0.78515 0.79513 0.80250 0.80446 0.81366 0.81749 0.82530 0.83282 0.83677 0.84016 0.84495 0.84976 0.86050 0.86747 0.87197 0.87790 0.87943 0.88317 0.89126 0.90376 0.90994 0.92334 0.92879 0.93513 0.93867 0.94135 0.94617 0.95294 0.95762 0.96204 0.96743 0.97625 0.98833 0.99096 0.99940 1.00516 1.01006 1.01329 1.02668 1.02818 1.03454 1.03676 1.04257 1.04903 1.05390 1.05439 1.06042 1.06746 1.06963 1.07929 1.08146 1.08784 1.09504 1.09878 1.10509 1.10921 1.12009 1.12198 1.12443 1.13352 1.13653 1.14886 1.15649 1.16045 1.16062 1.16561 1.16681 1.17326 1.18171 1.18399 1.18862 1.19040 1.19489 1.19893 1.20338 1.20729 1.21216 1.22164 1.22747 1.23241 1.23298 1.23514 1.24610 1.24836 1.25192 1.25866 1.26048 1.26584 1.27614 1.27745 1.27898 1.28875 1.29152 1.29579 1.30164 1.30288 1.30809 1.31184 1.31310 1.31937 1.32468 1.32775 1.33562 1.33979 1.34572 1.34836 1.35160 1.35848 1.36474 1.37008 1.37343 1.37718 1.38195 1.38677 1.39379 1.39606 1.39900 1.40215 1.40837 1.41115 1.41341 1.41579 1.41683 1.42143 1.42904 1.43114 1.43506 1.44628 1.45502 1.45924 1.46979 1.47377 1.47732 1.48013 1.48709 1.49385 1.49920 1.50555 1.51218 1.52076 1.52579 1.53585 1.53715 1.54658 1.54882 1.55741 1.56598 1.56650 1.57083 1.57641 1.58275 1.58668 1.58936 1.59863 1.60309 1.61170 1.61664 1.62623 1.63182 1.63638 1.63875 1.64911 1.65822 1.66247 1.66704 1.67406 1.67943 1.68789 1.69192 1.69643 1.69790 1.71321 1.72363 1.72458 1.73218 1.73416 1.74261 1.74801 1.75958 1.77026 1.77148 1.78309 1.78774 1.80539 1.81118 1.81794 1.82591 1.83506 1.84345 1.86285 1.86848 1.87804 1.88196 1.88703 1.89924 1.91679 1.92334 1.93064 1.94067 1.94395 1.95553 1.96228 1.97695 1.98213 1.99008 2.00359 2.01028 2.01623 2.03314 2.03770 2.05439 2.05660 2.06243 2.07460 2.07874 2.08680 2.09699 2.10419 2.11313 2.12299 2.12853 2.13122 2.14160 2.15656 2.16508 2.17366 2.17981 2.18296 2.19109 2.20461 2.20514 2.21631 2.22518 2.22992 2.24872 2.25497 2.26416 2.28568 2.29260 2.30415 2.30956 2.33404 2.33982 2.36849 2.37761 2.38139 2.38457 2.39229 2.40708 2.41520 2.42116 2.43532 2.44477 2.46554 2.47027 2.48228 2.50316 2.51310 2.52433 2.52727 2.53988 2.54914 2.55544 2.56396 2.58398 2.60387 2.62807 2.64890 2.66116 2.66801 2.68223 2.70627 2.70782 2.72598 2.73587 2.75372 2.76838 2.78721 2.79334 2.80664 2.80912 2.82647 2.82935 2.83119 2.83969 2.84474 2.85055 2.86025 2.86295 2.87748 2.88004 2.89212 2.89490 2.90817 2.91581 2.92544 2.94002 2.94914 2.95585 2.96892 2.97879 2.98637 3.00759 3.01362 3.01733 3.02267 3.02680 3.03524 3.04502 3.05316 3.06247 3.06773 3.07858 3.08988 3.10036 3.10365 3.11100 3.11913 3.12557 3.13793 3.14090 3.15579 3.16110 3.16267 3.17832 3.19029 3.19679 3.20131 3.20858 3.22098 3.22788 3.23424 3.23705 3.24353 3.24916 3.25881 3.27259 3.27853 3.28264 3.28958 3.29852 3.31220 3.31646 3.32645 3.33314 3.33807 3.34857 3.36316 3.36447 3.38078 3.38570 3.38663 3.38849 3.40070 3.40590 3.41229 3.42718 3.43717 3.44122 3.45102 3.46533 3.46804 3.47661 3.49593 3.50458 3.51116 3.51996 3.54332 3.54541 3.55222 3.55533 3.56628 3.59123 3.59551 3.60832 3.62850 3.63403 3.63646 3.64524 3.65995 3.66808 3.67334 3.68454 3.70844 3.72219 3.72291 3.73061 3.74483 3.75883 3.76577 3.78031 3.79149 3.79316 3.80781 3.82306 3.82865 3.83858 3.84579 3.85567 3.87271 3.88559 3.89733 3.92875 3.93806 3.94334 3.96239 3.97672 3.98177 3.99182 4.01177 4.02653 4.03709 4.05691 4.07726 4.08444 4.09611 4.11648 4.12825 4.13446 4.16542 4.17530 4.17820 4.18681 4.20216 4.21448 4.23362 4.26879 4.28000 4.28665 4.29288 4.30661 4.31906 4.32400 4.32899 4.34194 4.34873 4.35782 4.36955 4.37325 4.38959 4.39615 4.40411 4.40877 4.41756 4.42437 4.42796 4.43689 4.45665 4.49507 4.49684 4.51566 4.51967 4.52519 4.53191 4.53686 4.54598 4.55910 4.57192 4.57292 4.58567 4.59943 4.60107 4.60859 4.61950 4.62820 4.63513 4.64314 4.65608 4.66141 4.66416 4.66903 4.67955 4.68348 4.69151 4.70132 4.71739 4.72175 4.72487 4.73020 4.74510 4.75222 4.75760 4.76555 4.77013 4.77398 4.79495 4.80208 4.80480 4.82430 4.83754 4.84393 4.85899 4.86628 4.87325 4.89988 4.90135 4.91757 4.92744 4.94042 4.98080 5.00582 5.02515 5.03362 5.03810 5.06777 5.08352 5.11078 5.12949 5.14167 5.14896 5.16258 5.17315 5.18462 5.22984 5.25424 5.28174 5.29481 5.37705 5.38889 5.40497 5.40964 5.42138 5.43200 5.46332 5.49804 5.51314 5.53004 5.55784 5.58016 5.60586 5.62340 5.65892 5.70873 5.72700 5.79889 5.80428 5.80958 5.82786 5.83480 5.83604 5.85224 5.86565 5.87560 5.89503 5.95308 5.97989 6.00447 6.01363 6.04065 6.08558 6.27219 6.28782 6.34891 6.35617 6.43350 6.43948 6.45204 6.49172 6.50338 6.51516 6.52611 6.56545 6.56658 6.56870 6.57877 6.58789 6.58972 6.59172 6.60536 6.61752 6.62465 6.64047 6.65590 6.69390 6.70852 6.71185 6.71791 6.74257 6.74439 6.76869 6.79575 6.81371 6.83248 6.83747 6.85302 6.85867 6.91294 6.92203 6.94595 6.97622 7.05070 7.09962 7.13960 7.15207 7.15686 7.18869 7.19223 7.21697 7.23464 7.25939 7.26802 7.27083 7.27803 7.28105 7.29392 7.30767 7.32229 7.33848 7.34592 7.34811 7.37299 7.40153 7.40673 7.40936 7.42595 7.43134 7.45755 7.46456 7.49359 7.51299 7.51566 7.52881 7.56812 7.58086 7.59492 7.60059 7.61957 7.64622 7.64931 7.65713 7.66937 7.71800 7.71805 7.72370 7.74167 7.80134 7.83787 7.85216 7.85357 7.90866 7.91737 7.94532 7.95437 7.96938 8.00929 8.02343 8.04145 8.07400 8.10871 8.12411 8.14886 8.15940 8.18723 8.22405 8.27964 8.31753 8.33044 8.37384 8.42254 8.47064 8.48710 8.54639 8.57127 8.59879 8.64766 8.71557 8.89116 9.08220 9.09801 9.37451 10.13538 10.26260 10.47227 10.48182 10.62102 10.64514 10.69730 10.78829 10.82172 10.88251 10.92994 11.27795 11.29481 11.40942 11.92400 14.39932 14.46463 14.47124 14.49181 14.57368 14.67506 14.82960 14.97085 15.06489 15.12296 17.43686 17.92631 17.93362 19.25763 19.26809 19.28437 19.32060 19.32506 19.32618 19.33339 19.33797 19.34455 19.35192 19.37513 19.37919 19.41719 19.42935 19.44495 19.47508 19.60977 19.73074 19.83221 19.84974 24.03730 24.31475 24.37858 24.38418 24.42827 24.54466 24.84387 24.97968 24.98543 24.99469 25.18390 25.40181 25.41951 25.81774 36.19638 36.22608 36.26467 50.26860 50.45201 66.94654 67.01064 67.02098 67.02475 189.53822 1-A. Mulliken charges: 1 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 S F F F F O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.164563 -0.554431 -0.445460 -0.455232 -0.445329 -0.533400 -0.858074 -0.006898 -0.504124 -0.649721 -0.040215 0.387354 -0.393236 -0.440057 0.542435 0.211186 -0.247829 -0.177836 -0.070014 -0.220884 0.050097 0.918852 0.122511 1.628648 0.148122 0.161895 0.166272 0.188813 0.165952 0.184502 0.175126 0.200490 0.253703 0.175441 0.182078 0.172401 0.171427 -0.00000 7.1373 0.9561 2.5650 7.6443 -147.1010 -150.9454 -139.3829 -12.1484 -2.5182 6.8846 -1.2912 -5.1356 6.4268 -12.1484 -2.5182 6.8846 -18.3427 -4.5399 0.8082 -30.0458 -54.6392 69.5616 12.1663 15.5555 -15.7311 3.5126 -11783.2689 -2098.2231 -1168.0129 -207.5965 153.7154 -137.3367 26.8844 39.0727 -27.0977 -2342.5303 -1962.9978 -536.2928 57.2345 24.9229 52.1563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-324 APULGAR 2022-11-14T00:00:00.000 0 Single Point flufenacet CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1654.0813549 RMSD=5.169e-09 Dipole=-2.4022281,-1.3024875,1.2561075 Quadrupole=3.71058,-8.999501,5.288921,0.8192309,4.2011512,7.1246932 PG=C01 [X(C14H13F4N3O2S1)] 0 2.4153783568 2.6363548197 1.1425993752 0 -2.7044917186 -5.3318285868 1.949496031 0 5.4472512531 2.7095116058 0.2765043958 0 5.1566944833 1.6035925364 -1.5762877494 0 4.3575759804 3.6147788306 -1.3680542468 0 0.2028106684 1.2964696475 1.7000676673 0 -1.4160935505 1.7721721421 -0.3739327427 0 -2.4284219822 -0.2724884747 -0.3160401182 0 1.5537277638 0.5025970774 -0.0465327349 0 2.7272328479 0.8269555024 -0.6656258561 0 -3.2226184554 0.0095234661 -1.5520387522 0 -2.4909528911 -1.5824135979 0.2778623716 0 -4.5925350369 -0.6592900132 -1.4925872798 0 -2.4361267844 -0.3916501335 -2.8009439646 0 -1.5692174781 0.6609891042 0.1443449821 0 -0.7892212937 0.2862544839 1.4102204137 0 -3.3561250043 -1.8182078564 1.3467495266 0 -1.698126474 -2.6148647274 -0.2276615284 0 -3.4318137657 -3.0852826867 1.9198927826 0 -1.7668917154 -3.8874697906 0.3333590882 0 -2.6345402124 -4.0882995658 1.3942939643 0 1.257040479 1.3420430711 0.9067970413 0 3.2856632296 1.8842546154 -0.1740331799 0 4.5690535957 2.4457927852 -0.7178529657 0 -3.3644661262 1.0900621477 -1.5554689117 0 -5.1379026016 -0.3736380483 -0.5902795806 0 -5.1736837388 -0.3404082177 -2.361034571 0 -4.5125239719 -1.7488541352 -1.5208804208 0 -2.9835092913 -0.0798374583 -3.6945288225 0 -2.3003619534 -1.4752875535 -2.8465160592 0 -1.4537214951 0.0860695621 -2.8129331619 0 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