Gaussian 16 GINC-BELVIS28 APULGAR Optimization oxyfluorfen CONF16 water EM64L-G16RevC.01 20-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 92 92 602 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C15H11ClF3NO4)] C1[X(C15H11ClF3NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 350.61300959999977 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5353,-1.4387,2.9826;-4.9577,1.628,-.3347;-5.1215,.1678,-1.9032;-5.7869,-.309,.0849;.2696,-1.6205,.7491;3.1337,2.0172,-.4775;5.3224,1.2001,-1.6396;6.1608,-.5084,-.6784;5.2168,.1957,-.972;1.4486,-1.1123,.3021;2.8758,.7265,-.3114;-.9245,-1.0854,.3839;1.636,.2467,.1076;3.9129,-.2069,-.5147;-3.4651,-.1872,-.2705;2.4759,-2.029,.1144;3.7066,-1.5615,-.2822;-1.9087,-.9867,1.3622;-1.2148,-.7194,-.9214;-3.1794,-.5477,1.0397;-2.4805,-.2653,-1.2465;2.1181,2.9929,-.2164;-4.8315,.3208,-.6084;2.7198,4.3501,-.4742;.8236,.9339,.2996;2.3081,-3.0852,.2712;4.5106,-2.2649,-.4437;-.4604,-.8032,-1.6927;-3.9298,-.4871,1.8168;-2.6843,.01,-2.2717;1.2604,2.8159,-.8705;1.7819,2.9082,.8205;3.5608,4.5489,.1897;3.0557,4.451,-1.5062;1.9636,5.1133,-.293; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890438/Gau-1729.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890438/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/oxyfluorfen/gaussian/water/C #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 oxyfluorfen CONF16 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 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 18 19 19 20 21 22 22 22 24 24 24 18 23 23 23 10 12 11 22 9 9 14 13 16 13 14 18 19 25 17 20 21 23 17 26 27 20 21 28 29 30 24 31 32 33 34 35 1.7232 1.3415 1.3357 1.3379 1.3595 1.3585 1.3266 1.4324 1.2106 1.2138 1.4393 1.3856 1.3895 1.3939 1.41 1.3913 1.3864 1.0813 1.3898 1.3886 1.3886 1.4964 1.3749 1.0809 1.0804 1.3825 1.3834 1.0821 1.082 1.0809 1.5068 1.0931 1.0933 1.0898 1.0899 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 7 8 5 5 13 6 6 13 5 5 18 10 10 11 9 9 11 20 20 21 10 10 17 14 14 16 1 1 12 12 12 21 15 15 18 15 15 19 6 6 6 24 24 31 2 2 2 3 3 4 22 22 22 33 33 34 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 22 8 14 14 13 16 16 13 14 14 18 19 19 11 25 25 11 17 17 21 23 23 17 26 26 16 27 27 12 20 20 21 28 28 18 29 29 19 30 30 24 31 32 31 32 32 3 4 15 4 15 15 33 34 35 34 35 35 121.7812 120.1358 123.1502 119.0997 117.7429 122.0096 116.0406 121.877 123.0566 118.8828 118.0118 117.4319 122.7667 119.6809 120.0085 119.7924 120.1892 121.803 117.404 120.7925 120.179 119.2794 120.5198 118.4481 120.6804 120.8706 120.8342 119.9413 119.1955 119.2954 120.121 120.5783 119.9685 120.3036 119.7195 119.4491 121.3595 119.1905 120.1328 121.2447 118.6163 107.4087 109.6968 109.762 110.9018 110.7806 108.2863 106.7953 106.6077 111.7549 107.0591 112.2252 112.0387 111.6117 111.6206 108.9857 108.7845 107.8461 107.8504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 22 22 11 11 11 7 7 8 8 5 5 16 16 5 5 13 13 6 6 14 14 6 6 13 13 5 5 19 19 5 5 18 18 9 9 11 11 21 21 23 23 20 20 23 23 20 20 20 21 21 21 10 10 26 26 1 1 12 12 12 12 28 28 6 6 6 31 31 31 32 32 32 5 5 5 5 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 10 10 12 12 11 11 22 22 22 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 13 16 18 19 13 14 24 31 32 11 17 11 17 11 25 11 25 17 26 17 26 10 25 10 25 9 17 9 17 1 20 1 20 21 28 21 28 16 27 16 27 18 29 18 29 19 30 19 30 2 3 4 2 3 4 14 27 14 27 15 29 15 29 15 30 15 30 33 34 35 33 34 35 33 34 35 35.8365 -147.212 -139.7203 44.2894 0.3789 -177.027 179.151 -60.2268 58.6376 -26.9675 152.8064 153.9777 -26.2484 177.9476 -0.9084 1.1733 -177.6827 -177.2826 3.0719 -0.3267 -179.9722 -177.9106 0.9408 -0.4835 178.3679 -3.7136 176.52 178.7491 -1.0173 4.1102 -175.0523 -179.7704 1.0671 175.5678 -3.3741 -0.3358 -179.2777 -177.8842 0.1421 1.8922 179.9185 -0.1248 179.5196 -178.4344 1.21 0.8498 179.9359 179.1383 -1.7756 82.8071 -157.25 -36.7663 -95.4967 24.4463 144.9299 -1.2004 -179.2412 178.4444 0.4036 -179.9893 0.3585 -0.8337 179.5141 -0.6153 -179.7252 178.3329 -0.777 -61.5868 60.3909 179.4074 178.5556 -59.4667 59.5498 58.28 -179.7424 -60.7258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 626 A 602 A 969 626 2182.7721632660 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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= 602 RedAO= T EigKep= 1.31D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.91D-07 NBFU= 599 Berny optimization. local minimum Step number 28 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00276 0.00379 0.00649 0.01074 0.01579 0.01715 0.01816 0.01898 0.02149 0.02193 0.02227 0.02253 0.02274 0.02284 0.02295 0.02305 0.02330 0.02344 0.02368 0.02417 0.02577 0.02764 0.02926 0.04152 0.05449 0.05718 0.05746 0.05966 0.10686 0.11025 0.11163 0.11374 0.13369 0.15435 0.15742 0.15949 0.15969 0.15999 0.16001 0.16028 0.16068 0.16148 0.20978 0.21950 0.22273 0.22422 0.23031 0.23344 0.23997 0.24262 0.24409 0.24707 0.24976 0.25004 0.25104 0.25164 0.25722 0.26885 0.28941 0.30291 0.31315 0.31681 0.32700 0.34363 0.34440 0.34610 0.34827 0.34848 0.34920 0.35131 0.35764 0.35780 0.35898 0.35914 0.36028 0.36231 0.38178 0.40330 0.43609 0.44062 0.44354 0.45057 0.46679 0.47517 0.47587 0.48562 0.48740 0.49150 0.49496 0.51043 0.54891 0.55424 0.57342 0.57979 0.61056 0.68165 0.91960 0.98639 -6.04017806e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.30765 2.57421 2.55262 2.56275 2.59813 2.62194 2.53115 2.75132 2.33392 2.34370 2.72222 2.62321 2.64497 2.64586 2.68546 2.64209 2.62278 2.03829 2.65123 2.63599 2.63265 2.83804 2.59926 2.04390 2.04228 2.62266 2.62722 2.04565 2.04532 2.04404 2.85531 2.06549 2.06589 2.06450 2.06449 2.06540 2.08514 2.09174 2.12646 2.09221 2.06440 2.13833 2.01505 2.12979 2.13878 2.08508 2.05894 2.10647 2.07478 2.10067 2.09675 2.09259 2.09384 2.13507 2.04569 2.10238 2.11415 2.06775 2.10069 2.06549 2.09454 2.12314 2.11293 2.07326 2.09687 2.09362 2.09208 2.09748 2.09297 2.07292 2.11730 2.07684 2.11226 2.09408 2.08425 2.10514 2.09380 1.86493 1.89798 1.89802 1.94471 1.94870 1.90793 1.85680 1.84995 1.95305 1.86572 1.96891 1.96143 1.93585 1.93554 1.90372 1.90225 1.89307 1.89243 -0.06015 3.08731 -1.43815 1.75735 0.07474 -3.03621 3.08720 -1.09483 0.98128 -0.35756 2.79464 2.79932 -0.33166 -3.13524 0.00845 0.00011 -3.13939 3.13888 0.00299 0.00312 -3.13277 -3.10699 0.03250 0.00440 -3.13929 -0.03054 3.10011 3.14029 -0.01225 0.05352 -3.09211 3.14040 -0.00522 3.09098 -0.05332 0.00311 -3.14119 -3.13607 -0.01160 0.01593 3.14039 -0.00143 -3.13920 -3.10598 0.03944 -0.00063 3.14075 3.10321 -0.03859 1.33515 -2.85486 -0.74399 -1.76969 0.32349 2.43436 -0.01109 -3.13532 3.12471 0.00047 -3.14129 -0.00348 0.00433 -3.14105 -0.00020 -3.14159 -3.13901 0.00279 -1.06030 1.05598 3.13894 -3.13127 -1.01499 1.06797 1.01296 3.12925 -1.07098 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -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 0.00000 -0.00001 -0.00000 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00000 0.00001 0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00037 0.00033 -0.00024 -0.00029 -0.00045 -0.00032 0.00031 0.00031 0.00031 0.00010 0.00010 0.00008 0.00008 -0.00003 0.00002 0.00002 0.00008 0.00005 0.00004 -0.00000 -0.00001 0.00008 0.00003 -0.00005 -0.00010 -0.00007 -0.00007 0.00005 0.00005 0.00001 -0.00005 0.00006 0.00000 0.00005 0.00003 -0.00000 -0.00001 -0.00003 -0.00000 -0.00003 -0.00000 0.00003 -0.00005 0.00009 0.00002 -0.00002 -0.00001 -0.00009 -0.00007 0.00016 0.00014 0.00019 0.00022 0.00021 0.00025 0.00000 -0.00002 0.00002 -0.00001 -0.00007 -0.00000 -0.00001 0.00006 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 3.30766 2.57423 2.55262 2.56274 2.59815 2.62194 2.53113 2.75134 2.33391 2.34370 2.72226 2.62320 2.64497 2.64587 2.68547 2.64208 2.62279 2.03829 2.65123 2.63599 2.63266 2.83805 2.59926 2.04389 2.04227 2.62266 2.62721 2.04565 2.04532 2.04403 2.85530 2.06549 2.06589 2.06450 2.06449 2.06540 2.08512 2.09174 2.12643 2.09222 2.06443 2.13830 2.01507 2.12980 2.13877 2.08508 2.05894 2.10646 2.07481 2.10066 2.09675 2.09259 2.09384 2.13506 2.04570 2.10237 2.11414 2.06777 2.10067 2.06548 2.09455 2.12314 2.11293 2.07326 2.09687 2.09361 2.09208 2.09749 2.09297 2.07291 2.11730 2.07684 2.11226 2.09408 2.08426 2.10513 2.09379 1.86492 1.89796 1.89802 1.94472 1.94870 1.90794 1.85678 1.84993 1.95305 1.86573 1.96894 1.96143 1.93585 1.93554 1.90372 1.90225 1.89307 1.89242 -0.05977 3.08764 -1.43839 1.75706 0.07429 -3.03654 3.08751 -1.09452 0.98159 -0.35746 2.79474 2.79940 -0.33158 -3.13527 0.00848 0.00013 -3.13931 3.13893 0.00302 0.00312 -3.13279 -3.10692 0.03252 0.00435 -3.13940 -0.03061 3.10004 3.14035 -0.01219 0.05353 -3.09215 3.14046 -0.00522 3.09103 -0.05329 0.00311 -3.14121 -3.13610 -0.01160 0.01589 3.14039 -0.00141 -3.13925 -3.10588 0.03946 -0.00066 3.14074 3.10312 -0.03866 1.33530 -2.85471 -0.74380 -1.76947 0.32370 2.43461 -0.01108 -3.13535 3.12473 0.00046 -3.14136 -0.00348 0.00432 -3.14099 -0.00019 3.14159 -3.13899 0.00279 -1.06034 1.05595 3.13891 -3.13129 -1.01500 1.06795 1.01292 3.12921 -1.07102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001063 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.463229e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 18 19 19 20 21 22 22 22 24 24 24 18 23 23 23 10 12 11 22 9 9 14 13 16 13 14 18 19 25 17 20 21 23 17 26 27 20 21 28 29 30 24 31 32 33 34 35 1.7503 1.3622 1.3508 1.3561 1.3749 1.3875 1.3394 1.4559 1.2351 1.2402 1.4405 1.3881 1.3997 1.4001 1.4211 1.3981 1.3879 1.0786 1.403 1.3949 1.3931 1.5018 1.3755 1.0816 1.0807 1.3879 1.3903 1.0825 1.0823 1.0817 1.511 1.093 1.0932 1.0925 1.0925 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 7 7 8 5 5 13 6 6 13 5 5 18 10 10 11 9 9 11 20 20 21 10 10 17 14 14 16 1 1 12 12 12 21 15 15 18 15 15 19 6 6 6 24 24 31 2 2 2 3 3 4 22 22 22 33 33 34 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 22 8 14 14 13 16 16 13 14 14 18 19 19 11 25 25 11 17 17 21 23 23 17 26 26 16 27 27 12 20 20 21 28 28 18 29 29 19 30 30 24 31 32 31 32 32 3 4 15 4 15 15 33 34 35 34 35 35 119.47 119.8477 121.8374 119.875 118.2815 122.5171 115.454 122.028 122.5428 119.4662 117.9687 120.6918 118.8763 120.3593 120.135 119.8967 119.9682 122.3305 117.2094 120.4573 121.1319 118.4734 120.3604 118.3438 120.0085 121.6468 121.0619 118.7891 120.1418 119.9556 119.8672 120.1768 119.9183 118.7693 121.3122 118.9943 121.0234 119.9819 119.4189 120.6154 119.9657 106.8526 108.7461 108.7487 111.4237 111.6523 109.3163 106.387 105.9945 111.9016 106.8977 112.8101 112.3814 110.9161 110.8983 109.075 108.9909 108.4647 108.428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 22 22 11 11 11 7 7 8 8 5 5 16 16 5 5 13 13 6 6 14 14 6 6 13 13 5 5 19 19 5 5 18 18 9 9 11 11 21 21 23 23 20 20 23 23 20 20 20 21 21 21 10 10 26 26 1 1 12 12 12 12 28 28 6 6 6 31 31 31 32 32 5 5 5 5 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 10 10 12 12 11 11 22 22 22 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 13 16 18 19 13 14 24 31 32 11 17 11 17 11 25 11 25 17 26 17 26 10 25 10 25 9 17 9 17 1 20 1 20 21 28 21 28 16 27 16 27 18 29 18 29 19 30 19 30 2 3 4 2 3 4 14 27 14 27 15 29 15 29 15 30 15 30 33 34 35 33 34 35 33 34 -3.4461 176.89 -82.4001 100.6886 4.2825 -173.9622 176.8838 -62.7293 56.2231 -20.4868 160.1211 160.3892 -19.0029 -179.636 0.4843 0.0061 -179.8736 179.8445 0.171 0.1788 -179.4947 -178.0177 1.862 0.252 -179.8683 -1.7498 177.623 179.9256 -0.7017 3.0662 -177.1646 179.9317 -0.2992 177.1003 -3.0552 0.1784 -179.977 -179.6834 -0.6646 0.9125 179.9313 -0.0821 -179.863 -177.9593 2.2599 -0.0364 179.9517 177.801 -2.211 76.4983 -163.5712 -42.6273 -101.3958 18.5347 139.4786 -0.6352 -179.6409 179.0327 0.027 -179.9825 -0.1994 0.2481 -179.9687 -0.0117 180.0002 -179.8522 0.1597 -60.7508 60.5034 179.8483 -179.4086 -58.1544 61.1905 58.0386 179.2928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0351245206 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5353,-1.4387,2.9826;-4.9577,1.628,-.3347;-5.1215,.1678,-1.9032;-5.7869,-.309,.0849;.2696,-1.6205,.7491;3.1337,2.0172,-.4775;5.3224,1.2001,-1.6396;6.1608,-.5084,-.6784;5.2168,.1957,-.972;1.4486,-1.1123,.3021;2.8758,.7265,-.3114;-.9245,-1.0854,.3839;1.636,.2467,.1076;3.9129,-.2068,-.5147;-3.4651,-.1872,-.2705;2.4759,-2.029,.1144;3.7065,-1.5615,-.2822;-1.9087,-.9867,1.3622;-1.2149,-.7194,-.9214;-3.1794,-.5477,1.0397;-2.4805,-.2653,-1.2465;2.1181,2.9929,-.2164;-4.8315,.3208,-.6084;2.7198,4.3501,-.4742;.8236,.9339,.2996;2.3081,-3.0852,.2712;4.5106,-2.2649,-.4437;-.4604,-.8032,-1.6927;-3.9298,-.4871,1.8168;-2.6843,.01,-2.2717;1.2604,2.8159,-.8705;1.7819,2.9082,.8205;3.5608,4.5489,.1897;3.0557,4.451,-1.5062;1.9637,5.1133,-.293; 0.000000 5.667579 0.000000 6.269948 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5.831369 6.874039 2.787979 1.390265 2.428169 0.000000 5.251313 6.221535 7.555260 7.629804 5.088440 1.455936 3.975260 5.487354 4.303692 4.206085 2.419701 4.930756 2.819896 3.723933 5.823206 5.078316 4.867559 4.995897 5.342805 5.456722 5.778048 0.000000 5.206753 1.362215 1.350789 1.356149 5.654900 7.664280 10.156359 10.918975 9.934551 6.469983 7.436281 4.268032 6.232162 8.647299 1.501827 7.824040 8.796145 3.764051 3.784159 2.489729 2.512234 6.708951 0.000000 6.555040 7.003228 8.535689 8.614635 6.598416 2.382917 4.265661 6.085211 4.934335 5.678689 3.654110 6.407395 4.298313 4.750483 7.016197 6.444975 6.041008 6.379986 6.751214 6.692942 7.050219 1.510965 7.706999 0.000000 3.465077 5.300848 6.104233 6.181315 2.674264 2.666764 4.933047 5.673522 4.649896 2.140782 2.152329 2.482192 1.078615 3.403240 4.037309 3.408826 3.867430 2.846315 3.059411 3.634303 3.803642 2.483343 5.287272 3.986025 0.000000 4.593516 8.774694 8.843346 8.805637 2.549779 5.253451 5.652727 4.733872 4.576783 2.154787 3.914735 3.935212 3.410526 3.408358 6.701478 1.081583 2.150081 4.768560 4.797159 6.126551 6.148932 6.128902 8.202597 7.515607 4.289054 0.000000 6.011298 10.122453 10.549275 10.538296 4.477281 4.525497 3.798998 2.373689 2.603653 3.370989 3.421655 5.723211 3.869628 2.143988 8.374446 2.133717 1.080726 6.423092 6.559503 7.747662 7.862723 5.820163 9.828825 6.891859 4.948078 2.485670 0.000000 4.863427 5.368774 4.805531 5.659545 2.593270 5.782654 7.526101 7.906311 7.068258 3.382793 4.979667 2.131743 3.748048 5.716621 3.395143 4.405055 5.466687 3.389169 1.082510 3.879480 2.160773 5.669068 4.669625 7.067514 3.458236 4.617659 6.347317 0.000000 2.859882 3.097466 3.990905 2.596816 4.561594 6.623092 9.011598 9.455797 8.621841 5.256091 6.270793 3.395722 5.109618 7.349848 2.161816 6.500240 7.428020 2.144503 3.879584 1.082337 3.411651 5.869628 2.697811 6.978502 4.346246 6.878244 8.411624 4.961758 0.000000 5.619935 3.488261 2.434866 3.879870 4.533084 7.024879 9.208252 9.916951 8.945172 5.378114 6.580112 3.385063 5.346136 7.629939 2.155379 6.619064 7.631442 3.869635 2.145938 3.408568 1.081657 6.392050 2.727937 7.576556 4.597228 6.917719 8.602860 2.493146 4.307006 0.000000 5.402631 5.665480 6.827738 7.173727 4.839444 2.082610 4.519515 6.035124 4.818054 4.119628 2.727431 4.543654 2.782892 4.085456 5.263522 5.128030 5.096155 4.787895 4.688679 5.145912 5.053622 1.093011 6.123478 2.164289 2.231309 6.132633 6.092816 4.936070 5.694522 5.545813 0.000000 4.394355 5.695784 7.149358 6.943686 4.786941 2.082800 4.611506 5.825580 4.735077 4.049549 2.684115 4.512815 2.751868 3.999334 5.285375 5.024851 4.984318 4.303581 5.104939 4.723823 5.467231 1.093220 6.161707 2.167279 2.271654 6.023889 5.971027 5.619213 5.006255 6.204913 1.783342 0.000000 6.699228 7.700129 9.323475 9.196759 7.034295 2.643879 4.129519 5.843694 4.807695 6.036300 3.907399 6.944533 4.710019 4.817399 7.681300 6.668194 6.135800 6.802244 7.459967 7.187164 7.816381 2.157579 8.397488 1.092485 4.539240 7.736200 6.903246 7.823827 7.369512 8.429396 3.073153 2.507210 0.000000 7.395842 7.678076 9.079292 9.370668 7.066747 2.641590 4.024205 6.048726 4.885972 6.079956 3.934101 6.961905 4.725166 4.885385 7.665078 6.742205 6.222855 7.115601 7.179863 7.469205 7.531936 2.157354 8.369021 1.092482 4.516942 7.816931 7.004569 7.347139 7.851066 7.956524 2.504122 3.075149 1.778715 0.000000 6.792955 6.450662 8.124182 8.197454 7.055865 3.336527 5.356553 7.154855 6.000223 6.297697 4.512363 6.655141 4.917161 5.715466 6.819170 7.210711 6.946683 6.499058 6.894380 6.583053 6.975972 2.134707 7.308773 1.092962 4.387617 8.258707 7.849007 7.298962 6.777089 7.440529 2.496066 2.500633 1.773259 1.772847 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8113,-1.5995,2.2023;-4.5938,2.0249,.1367;-5.5436,.7227,-1.3195;-5.623,.2312,.7973;.0441,-2.1328,-.6219;2.7667,1.7939,.0341;5.3156,1.3628,-.3531;6.0124,-.6214,.154;5.1002,.1652,-.1414;1.2535,-1.4928,-.4877;2.6136,.4809,-.1818;-1.1307,-1.4041,-.5037;1.3552,-.1204,-.3053;3.7613,-.354,-.255;-3.5384,-.0553,-.3063;2.3817,-2.3184,-.5547;3.6231,-1.7391,-.4308;-1.6662,-1.1128,.7545;-1.8022,-1.0234,-1.6571;-2.8723,-.4342,.8593;-3.0122,-.3453,-1.5632;1.5968,2.6353,.2418;-4.8189,.7192,-.1796;2.1051,4.0283,.5319;.4626,.4831,-.2567;2.2648,-3.3829,-.7059;4.5141,-2.3484,-.4839;-1.3643,-1.2624,-2.6178;-3.2837,-.2099,1.8349;-3.5362,-.0482,-2.4616;.9839,2.6143,-.6629;1.0196,2.2341,1.0791;2.7249,4.0379,1.4315;2.6902,4.4122,-.307;1.2527,4.6935,.6917; 0.4070528 0.1039336 0.0932577 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= 612 612 612 612 612 MxSgAt= 35 MxSgA2= 35. 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= 602 RedAO= T EigKep= 1.62D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.15D-07 NBFU= 599 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= 35 MxSgA2= 35. 1 -2.18269008e+00 2.65364283e-01 1.99009780e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001760607 -0.003284939 0.013853550 -0.002708244 0.017022897 0.003271146 -0.004020955 -0.000902891 -0.015498343 -0.012131815 -0.006698743 0.008475005 0.000923886 -0.009598348 0.005600202 0.006826716 0.006686095 -0.002831163 0.005162797 0.026489975 -0.018631024 0.026787389 -0.018328000 0.007038120 -0.021599316 -0.005895676 0.008415484 0.006005462 0.002592438 -0.003200722 -0.003399115 -0.005534318 0.000986291 -0.004707119 0.003873877 -0.002274619 -0.004579774 0.003880287 0.001419077 -0.001337269 -0.001900072 0.000010091 0.001150979 -0.001206100 0.000296951 0.001801153 -0.004893073 0.001027216 0.001970365 -0.006134377 0.000221142 -0.002752897 0.001100655 -0.005043914 0.002209306 -0.000376296 -0.005149457 -0.004464820 0.001235340 0.003980963 0.000231091 0.001365282 -0.005570414 -0.007656233 0.006891334 0.002452282 0.013665750 -0.006833582 0.002638056 0.000347238 0.003327654 -0.000454272 0.000497365 -0.001310634 -0.000342250 -0.001421433 -0.000234003 0.000240797 0.001681599 0.001145704 -0.000648978 0.001299961 -0.000217971 0.001077319 -0.000865394 0.000109714 -0.000524940 -0.001889684 0.000422455 -0.000527736 0.000142004 -0.001286606 -0.001233153 0.000691771 -0.001167868 0.000981374 0.001723838 -0.000876155 0.001295653 0.000624053 -0.001056258 -0.001863133 -0.001969264 0.001592201 0.000513401 0.026787389 0.006763612 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1693.91026700950 -1693.91027492087 -0.000007911372 -1693.91027483003 0.000000090836 -1693.91027507206 -0.000000242022 -1693.91027507302 -0.000000000967 -1693.91027507512 -0.000000002102 -1693.91027507530 -0.000000000171 -1693.91027507552 -0.000000000224 -1693.91027507540 0.000000000117 -1693.91027507562 -0.000000000221 -1693.91027508 10 1.688384680406e+03 -8.399102121749e+03 2.810401129168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774073223 LenY= 3773680721 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) PT222128.700S 2023-03-20T08:56:49.000 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 Cl F F F O O O O N C 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 0.328392 -0.080025 -0.134681 -0.119592 0.050850 -0.108719 -0.071401 -0.110744 -0.242792 -0.102405 -0.674908 -1.573570 0.661821 -0.273194 -0.843300 -0.294749 0.298633 0.648279 0.127000 0.323921 -0.098413 0.005993 0.910803 -0.655251 0.226638 0.173764 0.190909 0.196320 0.194079 0.180107 0.191410 0.187720 0.158786 0.158043 0.170276 -0.00000 -101.57240 -24.72671 -24.72435 -24.72152 -19.19590 -19.17638 -19.16779 -19.16572 -14.56428 -10.44298 -10.27978 -10.27338 -10.26949 -10.26124 -10.24163 -10.22900 -10.22140 -10.21222 -10.20648 -10.20543 -10.20177 -10.19337 -10.18932 -10.16050 -9.48708 -7.25180 -7.24189 -7.24140 -1.32960 -1.24375 -1.24116 -1.23838 -1.11512 -1.09380 -1.06283 -0.91894 -0.89551 -0.86969 -0.83069 -0.80199 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0.21507 0.21640 0.22110 0.22221 0.22451 0.22869 0.22972 0.23279 0.23692 0.23759 0.24116 0.24499 0.25015 0.25331 0.25532 0.25935 0.26178 0.26240 0.26832 0.26906 0.27402 0.27638 0.27863 0.28234 0.28556 0.28596 0.28989 0.29517 0.29658 0.30243 0.30327 0.30640 0.31443 0.31637 0.31991 0.32497 0.33026 0.33494 0.33879 0.33967 0.34912 0.35426 0.35773 0.35967 0.36257 0.36628 0.37235 0.37731 0.37857 0.38209 0.38755 0.39133 0.39594 0.40006 0.40962 0.41265 0.41751 0.41895 0.42236 0.43694 0.43881 0.44627 0.45103 0.45813 0.46442 0.46593 0.48462 0.49024 0.49603 0.49911 0.50629 0.51364 0.51995 0.52449 0.53610 0.53833 0.54602 0.55611 0.55777 0.56199 0.56517 0.57850 0.58039 0.59083 0.60152 0.60259 0.60832 0.61639 0.62060 0.62793 0.63104 0.63283 0.63981 0.64309 0.65039 0.65742 0.66691 0.67325 0.67961 0.68334 0.68951 0.69360 0.69864 0.70459 0.71257 0.72210 0.72465 0.73083 0.73274 0.74071 0.74830 0.75223 0.75956 0.76054 0.77302 0.78159 0.78978 0.80608 0.82205 0.83162 0.84134 0.84442 0.85457 0.85990 0.86851 0.87223 0.87447 0.88031 0.89202 0.89842 0.90723 0.91539 0.91904 0.92811 0.93265 0.93884 0.95142 0.96362 0.96672 0.98254 0.99033 0.99808 1.00859 1.01148 1.01369 1.02648 1.02948 1.03314 1.04520 1.05008 1.06064 1.06362 1.06726 1.06893 1.07791 1.08727 1.09882 1.10581 1.11206 1.12391 1.14242 1.15124 1.15781 1.17380 1.18733 1.20330 1.21896 1.22536 1.24674 1.25381 1.26016 1.26926 1.27465 1.28027 1.28759 1.29913 1.31472 1.32932 1.34044 1.35588 1.36578 1.38949 1.39828 1.41381 1.41441 1.42602 1.43296 1.43816 1.45213 1.45967 1.46375 1.47448 1.48647 1.49330 1.51078 1.51490 1.51857 1.52629 1.53188 1.54171 1.54737 1.55500 1.55810 1.56506 1.57250 1.57512 1.57756 1.58916 1.59554 1.60643 1.61654 1.62862 1.63161 1.64998 1.65694 1.67300 1.67812 1.67998 1.69507 1.69947 1.71211 1.72729 1.73929 1.74884 1.75638 1.76311 1.77640 1.79470 1.80869 1.81348 1.82234 1.83467 1.84280 1.84727 1.87213 1.88165 1.88537 1.88870 1.90919 1.91624 1.92320 1.92808 1.94800 1.96365 1.97846 1.98082 1.99046 1.99530 2.01082 2.01592 2.02770 2.03313 2.03959 2.05393 2.07591 2.08611 2.10016 2.10954 2.13490 2.14281 2.15667 2.16861 2.17323 2.19106 2.19816 2.21225 2.22992 2.24151 2.25283 2.26802 2.28586 2.30967 2.31458 2.33136 2.35082 2.35501 2.39211 2.41616 2.44234 2.46353 2.46869 2.48265 2.49598 2.49881 2.52743 2.53869 2.56328 2.56512 2.59635 2.60219 2.61940 2.62962 2.64598 2.66272 2.67296 2.67809 2.68339 2.68811 2.70234 2.72301 2.73671 2.74293 2.74803 2.76181 2.76693 2.78170 2.78354 2.79510 2.80260 2.81023 2.81233 2.82484 2.83397 2.85194 2.86145 2.87203 2.87267 2.88348 2.88478 2.91350 2.92137 2.92647 2.93116 2.96412 3.00789 3.04267 3.04991 3.06333 3.07602 3.09652 3.10168 3.10436 3.13087 3.14374 3.15881 3.17766 3.19225 3.23465 3.25093 3.27443 3.30522 3.31939 3.32837 3.33019 3.34679 3.38233 3.39444 3.42527 3.45235 3.51163 3.52217 3.55300 3.59291 3.61394 3.64071 3.65092 3.66188 3.70557 3.73911 3.74347 3.75352 3.75655 3.76431 3.77084 3.78769 3.81175 3.82186 3.82284 3.83779 3.84150 3.87936 3.90242 3.91880 3.95430 4.04953 4.07386 4.08879 4.10576 4.11666 4.15643 4.15878 4.18703 4.19372 4.20333 4.24959 4.29795 4.50824 4.68801 4.72603 4.82452 4.83634 4.89543 4.92047 5.00210 5.02175 5.03766 5.09073 5.13539 5.16962 5.40688 5.42909 5.69602 5.83009 5.89782 6.22212 6.30891 6.34019 6.36254 6.36638 6.37716 6.41087 6.46583 6.70896 6.74363 9.81408 23.46327 23.59342 23.60548 23.86631 23.89681 23.90062 23.90728 23.91596 23.98103 23.99158 24.02420 24.06559 24.09181 24.15693 24.17650 25.96106 26.25943 26.77029 35.39038 49.88315 49.96656 49.97733 49.98724 66.74362 66.76077 66.81252 215.81504 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 Cl F F F O O O O N C 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 0.294423 -0.089486 -0.144784 -0.112747 -0.019229 -0.116123 -0.077308 -0.118440 -0.289903 -0.161250 -0.663164 -1.324299 0.814504 -0.319951 -0.708706 -0.464246 0.449968 0.940900 -0.076351 0.270539 -0.331463 0.021848 0.834249 -0.687006 0.255405 0.176169 0.193032 0.184547 0.198667 0.185589 0.195865 0.195219 0.160186 0.160278 0.173069 -0.00000 -3.22705069e+00 -3.04970942e-01 -8.55170403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2023 -0.7752 -2.1736 8.5208 -223.0270 -139.2870 -136.6178 -7.2440 1.9988 5.9571 -56.7164 27.0236 29.6928 -7.2440 1.9988 5.9571 -376.0922 34.3371 -8.0375 1.1898 -79.4336 -10.5715 -31.5935 8.4802 -0.4526 9.9097 -13372.7187 -2274.0129 -879.7952 -221.2879 -37.9307 -110.1971 16.1402 47.2415 -2.9070 -2166.2098 -1770.6707 -557.6473 63.5112 0.2405 -9.5101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1693.9102751 4.996E-9 5.973E-6 -41.9272208,22.0121871,19.9150337,-5.7202221,3.5482585,4.5327152 C01 [X(C15H11Cl1F3N1O4)] -3.2311422 -0.5360793 -0.7145061 -0.000004665 0.000000056 -0.000001932 -0.000001762 0.000008387 -0.000006931 0.000002227 0.000015518 -0.000007140 0.000002223 0.000011985 -0.000010457 -0.000004906 -0.000000132 0.000001693 0.000010070 -0.000013079 0.000020487 0.000002653 -0.000015250 0.000012746 0.000001980 0.000001011 0.000006412 0.000001929 -0.000000367 0.000003912 0.000004267 0.000004285 0.000000798 0.000004672 0.000005913 -0.000014337 -0.000003383 0.000003860 0.000000983 -0.000007085 -0.000008127 0.000007089 -0.000008012 -0.000004330 0.000006147 -0.000001719 0.000004822 0.000001426 -0.000003070 -0.000003341 0.000002155 -0.000002439 -0.000006811 0.000002116 -0.000000575 0.000001617 -0.000009383 -0.000006015 0.000003731 -0.000010612 -0.000002744 -0.000002474 -0.000003846 0.000006847 0.000001698 -0.000008123 -0.000004631 0.000002460 -0.000002477 -0.000003501 -0.000006139 -0.000010788 0.000005082 -0.000003148 0.000004309 -0.000000503 -0.000001688 0.000002634 -0.000005350 -0.000002113 0.000001132 -0.000004489 -0.000004255 0.000006075 0.000000957 0.000003156 -0.000002998 -0.000002964 0.000005260 -0.000005369 0.000001297 0.000005007 -0.000005307 0.000005770 -0.000001482 0.000003063 0.000002507 0.000000324 0.000003066 0.000003470 -0.000002710 0.000005200 0.000006258 -0.000002793 0.000005131 0.000005607 -0.000000851 0.000003131 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5364,-.89,2.5385;-4.403,2.1164,-.2403;-5.3476,.5038,-1.3475;-5.3942,.5063,.8266;.2951,-2.0407,-.1028;2.9587,1.9693,-.3988;5.5098,1.4964,-.7161;6.2457,-.3104,.2186;5.317,.3756,-.2343;1.495,-1.3703,-.1361;2.8252,.6396,-.3079;-.8903,-1.3205,-.1358;1.5758,.0087,-.2723;3.9858,-.1742,-.2065;-3.3179,.0047,-.2142;2.6361,-2.1739,-.0304;3.8689,-1.5646,-.0603;-1.4161,-.7576,1.0311;-1.5814,-1.2217,-1.3353;-2.6321,-.0896,.9968;-2.8016,-.5568,-1.38;1.7773,2.8197,-.3704;-4.6097,.77,-.2478;2.2654,4.249,-.4126;.6737,.5951,-.3489;2.5354,-3.2464,.0664;4.7694,-2.1577,.0132;-1.1507,-1.6672,-2.223;-3.0359,.3454,1.9019;-3.3408,-.4794,-2.3144;1.1544,2.5847,-1.2372;1.2166,2.6118,.5448;2.8953,4.4718,.4517;2.8342,4.4398,-1.3256;1.4038,4.9213,-.3955; Gaussian 16 GINC-BELVIS28 APULGAR Optimization oxyfluorfen CONF16 water EM64L-G16RevC.01 99 C1[X(C15H11ClF3NO4)] 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5364,-.89,2.5385;-4.403,2.1164,-.2403;-5.3476,.5038,-1.3475;-5.3942,.5063,.8266;.2951,-2.0407,-.1028;2.9587,1.9693,-.3988;5.5098,1.4964,-.7161;6.2457,-.3104,.2186;5.317,.3756,-.2343;1.495,-1.3703,-.1361;2.8252,.6396,-.3079;-.8903,-1.3205,-.1358;1.5758,.0087,-.2723;3.9858,-.1742,-.2065;-3.3179,.0047,-.2142;2.6361,-2.1739,-.0304;3.8689,-1.5646,-.0603;-1.4161,-.7576,1.0311;-1.5814,-1.2217,-1.3353;-2.6321,-.0896,.9968;-2.8016,-.5568,-1.38;1.7773,2.8197,-.3704;-4.6097,.77,-.2478;2.2654,4.249,-.4126;.6737,.5951,-.3489;2.5354,-3.2464,.0664;4.7694,-2.1577,.0132;-1.1507,-1.6672,-2.223;-3.0359,.3454,1.9019;-3.3408,-.4794,-2.3144;1.1544,2.5848,-1.2372;1.2166,2.6118,.5448;2.8953,4.4718,.4517;2.8342,4.4398,-1.3256;1.4038,4.9213,-.3955; Optimization oxyfluorfen CONF16 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 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/oxyfluorfen/gaussian/water/CONF16/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 1 2 3 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 18 19 19 20 21 22 22 22 24 24 24 18 23 23 23 10 12 11 22 9 9 14 13 16 13 14 18 19 25 17 20 21 23 17 26 27 20 21 28 29 30 24 31 32 33 34 35 1.7503 1.3622 1.3508 1.3561 1.3749 1.3875 1.3394 1.4559 1.2351 1.2402 1.4405 1.3881 1.3997 1.4001 1.4211 1.3981 1.3879 1.0786 1.403 1.3949 1.3931 1.5018 1.3755 1.0816 1.0807 1.3879 1.3903 1.0825 1.0823 1.0817 1.511 1.093 1.0932 1.0925 1.0925 1.093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 11 7 7 8 5 5 13 6 6 13 5 5 18 10 10 11 9 9 11 20 20 21 10 10 17 14 14 16 1 1 12 12 12 21 15 15 18 15 15 19 6 6 6 24 24 31 2 2 2 3 3 4 22 22 22 33 33 34 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 22 8 14 14 13 16 16 13 14 14 18 19 19 11 25 25 11 17 17 21 23 23 17 26 26 16 27 27 12 20 20 21 28 28 18 29 29 19 30 30 24 31 32 31 32 32 3 4 15 4 15 15 33 34 35 34 35 35 119.47 119.8477 121.8374 119.875 118.2815 122.5171 115.454 122.028 122.5428 119.4662 117.9687 120.6918 118.8763 120.3593 120.135 119.8967 119.9682 122.3305 117.2094 120.4573 121.1319 118.4734 120.3604 118.3438 120.0085 121.6468 121.0619 118.7891 120.1418 119.9556 119.8672 120.1768 119.9183 118.7693 121.3122 118.9943 121.0234 119.9819 119.4189 120.6154 119.9657 106.8526 108.7461 108.7487 111.4237 111.6523 109.3163 106.387 105.9945 111.9016 106.8977 112.8101 112.3814 110.9161 110.8983 109.075 108.9909 108.4647 108.428 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 10 10 22 22 11 11 11 7 7 8 8 5 5 16 16 5 5 13 13 6 6 14 14 6 6 13 13 5 5 19 19 5 5 18 18 9 9 11 11 21 21 23 23 20 20 23 23 20 20 20 21 21 21 10 10 26 26 1 1 12 12 12 12 28 28 6 6 6 31 31 31 32 32 32 5 5 5 5 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 10 10 12 12 11 11 22 22 22 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 13 16 18 19 13 14 24 31 32 11 17 11 17 11 25 11 25 17 26 17 26 10 25 10 25 9 17 9 17 1 20 1 20 21 28 21 28 16 27 16 27 18 29 18 29 19 30 19 30 2 3 4 2 3 4 14 27 14 27 15 29 15 29 15 30 15 30 33 34 35 33 34 35 33 34 35 -3.4461 176.89 -82.4001 100.6886 4.2825 -173.9622 176.8838 -62.7293 56.2231 -20.4868 160.1211 160.3892 -19.0029 -179.636 0.4843 0.0061 -179.8736 179.8445 0.171 0.1788 -179.4947 -178.0177 1.862 0.252 -179.8683 -1.7498 177.623 179.9256 -0.7017 3.0662 -177.1646 179.9317 -0.2992 177.1003 -3.0552 0.1784 -179.977 -179.6834 -0.6646 0.9125 179.9313 -0.0821 -179.863 -177.9593 2.2599 -0.0364 179.9517 177.801 -2.211 76.4983 -163.5712 -42.6273 -101.3958 18.5347 139.4786 -0.6352 -179.6409 179.0327 0.027 -179.9825 -0.1994 0.2481 -179.9687 -0.0117 -179.9998 -179.8522 0.1597 -60.7508 60.5034 179.8483 -179.4086 -58.1544 61.1905 58.0386 179.2928 -61.3624 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00217 0.00262 0.00429 0.00483 0.01254 0.01533 0.01583 0.01620 0.01720 0.01820 0.01831 0.01883 0.01927 0.02020 0.02113 0.02219 0.02539 0.02674 0.02803 0.02928 0.03083 0.03228 0.03455 0.03859 0.04296 0.04408 0.04585 0.06291 0.09833 0.10881 0.10996 0.11086 0.11146 0.11774 0.11893 0.12185 0.12234 0.12377 0.12422 0.12488 0.13367 0.15391 0.16597 0.17122 0.17428 0.17962 0.18763 0.19183 0.19637 0.20041 0.20813 0.21533 0.21973 0.22731 0.23063 0.23310 0.23588 0.24001 0.25652 0.26228 0.26663 0.28127 0.30839 0.31309 0.31639 0.31804 0.32002 0.33042 0.33282 0.33555 0.33680 0.33914 0.34278 0.34788 0.35745 0.36184 0.36299 0.36363 0.36518 0.36554 0.37160 0.38370 0.39611 0.42307 0.43018 0.43380 0.45612 0.46718 0.47137 0.47627 0.49062 0.50243 0.50472 0.51369 0.53624 0.55028 0.61585 0.70904 Angle between quadratic step and forces= 71.52 degrees. 1 2 0.00035627 0.00000038 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.30765 2.57421 2.55262 2.56275 2.59813 2.62194 2.53115 2.75132 2.33392 2.34370 2.72222 2.62321 2.64497 2.64586 2.68546 2.64209 2.62278 2.03829 2.65123 2.63599 2.63265 2.83804 2.59926 2.04390 2.04228 2.62266 2.62722 2.04565 2.04532 2.04404 2.85531 2.06549 2.06589 2.06450 2.06449 2.06540 2.08514 2.09174 2.12646 2.09221 2.06440 2.13833 2.01505 2.12979 2.13878 2.08508 2.05894 2.10647 2.07478 2.10067 2.09675 2.09259 2.09384 2.13507 2.04569 2.10238 2.11415 2.06775 2.10069 2.06549 2.09454 2.12314 2.11293 2.07326 2.09687 2.09362 2.09208 2.09748 2.09297 2.07292 2.11730 2.07684 2.11226 2.09408 2.08425 2.10514 2.09380 1.86493 1.89798 1.89802 1.94471 1.94870 1.90793 1.85680 1.84995 1.95305 1.86572 1.96891 1.96143 1.93585 1.93554 1.90372 1.90225 1.89307 1.89243 -0.06015 3.08731 -1.43815 1.75735 0.07474 -3.03621 3.08720 -1.09483 0.98128 -0.35756 2.79464 2.79932 -0.33166 -3.13524 0.00845 0.00011 -3.13939 3.13888 0.00299 0.00312 -3.13277 -3.10699 0.03250 0.00440 -3.13929 -0.03054 3.10011 3.14029 -0.01225 0.05352 -3.09211 3.14040 -0.00522 3.09098 -0.05332 0.00311 -3.14119 -3.13607 -0.01160 0.01593 3.14039 -0.00143 -3.13920 -3.10598 0.03944 -0.00063 3.14075 3.10321 -0.03859 1.33515 -2.85486 -0.74399 -1.76969 0.32349 2.43436 -0.01109 -3.13532 3.12471 0.00047 -3.14129 -0.00348 0.00433 -3.14105 -0.00020 -3.14159 -3.13901 0.00279 -1.06030 1.05598 3.13894 -3.13127 -1.01499 1.06797 1.01296 3.12925 -1.07098 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -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 0.00000 -0.00001 -0.00000 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00002 -0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00039 0.00033 -0.00017 -0.00018 -0.00110 -0.00092 0.00088 0.00087 0.00088 -0.00003 -0.00008 -0.00003 -0.00008 0.00001 0.00006 0.00007 0.00012 0.00002 0.00004 -0.00003 -0.00002 0.00012 0.00007 -0.00006 -0.00010 -0.00021 -0.00015 -0.00004 0.00002 -0.00000 -0.00003 0.00001 -0.00002 0.00004 0.00002 0.00003 0.00001 0.00007 0.00006 0.00002 0.00001 0.00004 -0.00005 0.00014 0.00005 -0.00002 -0.00002 -0.00012 -0.00012 0.00017 0.00013 0.00020 0.00027 0.00023 0.00030 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00004 -0.00002 0.00007 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00002 -0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00039 0.00033 -0.00017 -0.00018 -0.00110 -0.00092 0.00088 0.00087 0.00088 -0.00003 -0.00008 -0.00003 -0.00008 0.00001 0.00006 0.00007 0.00012 0.00002 0.00004 -0.00003 -0.00002 0.00012 0.00007 -0.00006 -0.00010 -0.00021 -0.00015 -0.00004 0.00002 -0.00000 -0.00003 0.00001 -0.00002 0.00004 0.00002 0.00003 0.00001 0.00007 0.00006 0.00002 0.00001 0.00004 -0.00005 0.00014 0.00005 -0.00002 -0.00002 -0.00012 -0.00012 0.00017 0.00013 0.00020 0.00027 0.00023 0.00030 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00004 -0.00002 0.00007 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00004 3.30765 2.57424 2.55261 2.56273 2.59815 2.62195 2.53112 2.75134 2.33391 2.34370 2.72225 2.62320 2.64498 2.64588 2.68546 2.64207 2.62280 2.03828 2.65123 2.63599 2.63267 2.83805 2.59926 2.04389 2.04227 2.62267 2.62721 2.04565 2.04532 2.04404 2.85530 2.06548 2.06589 2.06450 2.06449 2.06540 2.08515 2.09176 2.12645 2.09221 2.06442 2.13832 2.01505 2.12980 2.13880 2.08505 2.05893 2.10645 2.07480 2.10067 2.09675 2.09259 2.09384 2.13504 2.04570 2.10239 2.11414 2.06777 2.10067 2.06549 2.09454 2.12315 2.11292 2.07326 2.09688 2.09362 2.09207 2.09749 2.09296 2.07291 2.11731 2.07684 2.11226 2.09408 2.08426 2.10512 2.09380 1.86492 1.89796 1.89802 1.94472 1.94870 1.90795 1.85677 1.84993 1.95304 1.86574 1.96894 1.96144 1.93586 1.93553 1.90372 1.90225 1.89306 1.89243 -0.05976 3.08765 -1.43832 1.75716 0.07365 -3.03713 3.08808 -1.09396 0.98216 -0.35760 2.79456 2.79929 -0.33174 -3.13523 0.00851 0.00017 -3.13927 3.13890 0.00302 0.00309 -3.13279 -3.10687 0.03257 0.00434 -3.13940 -0.03074 3.09995 3.14026 -0.01223 0.05351 -3.09214 3.14041 -0.00524 3.09103 -0.05330 0.00314 -3.14119 -3.13600 -0.01154 0.01594 3.14041 -0.00140 -3.13925 -3.10584 0.03949 -0.00066 3.14073 3.10309 -0.03871 1.33532 -2.85472 -0.74379 -1.76942 0.32372 2.43466 -0.01110 -3.13533 3.12468 0.00045 -3.14133 -0.00343 0.00431 -3.14098 -0.00022 3.14159 -3.13900 0.00280 -1.06033 1.05596 3.13891 -3.13127 -1.01498 1.06797 1.01293 3.12922 -1.07101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001753 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.456014e-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 1 2 3 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 18 19 19 20 21 22 22 22 24 24 24 18 23 23 23 10 12 11 22 9 9 14 13 16 13 14 18 19 25 17 20 21 23 17 26 27 20 21 28 29 30 24 31 32 33 34 35 1.7503 1.3622 1.3508 1.3561 1.3749 1.3875 1.3394 1.4559 1.2351 1.2402 1.4405 1.3881 1.3997 1.4001 1.4211 1.3981 1.3879 1.0786 1.403 1.3949 1.3931 1.5018 1.3755 1.0816 1.0807 1.3879 1.3903 1.0825 1.0823 1.0817 1.511 1.093 1.0932 1.0925 1.0925 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 7 7 8 5 5 13 6 6 13 5 5 18 10 10 11 9 9 11 20 20 21 10 10 17 14 14 16 1 1 12 12 12 21 15 15 18 15 15 19 6 6 6 24 24 31 2 2 2 3 3 4 22 22 22 33 33 34 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 22 8 14 14 13 16 16 13 14 14 18 19 19 11 25 25 11 17 17 21 23 23 17 26 26 16 27 27 12 20 20 21 28 28 18 29 29 19 30 30 24 31 32 31 32 32 3 4 15 4 15 15 33 34 35 34 35 35 119.47 119.8477 121.8374 119.875 118.2815 122.5171 115.454 122.028 122.5428 119.4662 117.9687 120.6918 118.8763 120.3593 120.135 119.8967 119.9682 122.3305 117.2094 120.4573 121.1319 118.4734 120.3604 118.3438 120.0085 121.6468 121.0619 118.7891 120.1418 119.9556 119.8672 120.1768 119.9183 118.7693 121.3122 118.9943 121.0234 119.9819 119.4189 120.6154 119.9657 106.8526 108.7461 108.7487 111.4237 111.6523 109.3163 106.387 105.9945 111.9016 106.8977 112.8101 112.3814 110.9161 110.8983 109.075 108.9909 108.4647 108.428 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 22 22 11 11 11 7 7 8 8 5 5 16 16 5 5 13 13 6 6 14 14 6 6 13 13 5 5 19 19 5 5 18 18 9 9 11 11 21 21 23 23 20 20 23 23 20 20 20 21 21 21 10 10 26 26 1 1 12 12 12 12 28 28 6 6 6 31 31 31 32 32 5 5 5 5 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 10 10 12 12 11 11 22 22 22 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 13 16 18 19 13 14 24 31 32 11 17 11 17 11 25 11 25 17 26 17 26 10 25 10 25 9 17 9 17 1 20 1 20 21 28 21 28 16 27 16 27 18 29 18 29 19 30 19 30 2 3 4 2 3 4 14 27 14 27 15 29 15 29 15 30 15 30 33 34 35 33 34 35 33 34 -3.4461 176.89 -82.4001 100.6886 4.2825 -173.9622 176.8838 -62.7293 56.2231 -20.4868 160.1211 160.3892 -19.0029 -179.636 0.4843 0.0061 -179.8736 179.8445 0.171 0.1788 -179.4947 -178.0177 1.862 0.252 -179.8683 -1.7498 177.623 179.9256 -0.7017 3.0662 -177.1646 179.9317 -0.2992 177.1003 -3.0552 0.1784 -179.977 -179.6834 -0.6646 0.9125 179.9313 -0.0821 -179.863 -177.9593 2.2599 -0.0364 179.9517 177.801 -2.211 76.4983 -163.5712 -42.6273 -101.3958 18.5347 139.4786 -0.6352 -179.6409 179.0327 0.027 -179.9825 -0.1994 0.2481 -179.9687 -0.0117 180.0002 -179.8522 0.1597 -60.7508 60.5034 179.8483 -179.4086 -58.1544 61.1905 58.0386 179.2928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 602 A 602 969 626 92 92 2206.4249426879 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0367177732 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.631179 0.000000 6.339607 2.172214 0.000000 5.336472 2.170907 2.174555 0.000000 2.998676 6.274746 6.313762 6.302288 0.000000 5.386865 7.364840 8.487716 8.568038 4.823075 0.000000 7.269402 9.943585 10.920941 11.056984 6.330909 2.613954 0.000000 7.191296 10.931347 11.726868 11.684292 6.205390 4.047526 2.163236 0.000000 6.599456 9.874663 10.723306 10.764378 5.574559 2.851056 1.235059 1.240233 0.000000 3.392744 6.852335 7.197280 7.204798 1.374871 3.655714 4.967217 4.880403 4.203082 0.000000 4.662844 7.377827 8.239749 8.298355 3.691550 1.339428 2.847434 3.588794 2.506841 2.416363 0.000000 2.731731 4.915455 4.966208 4.954575 1.387473 5.070135 7.016647 7.215862 6.435658 2.385855 4.204365 0.000000 3.628975 6.339454 7.023795 7.073528 2.422615 2.402513 4.229290 4.706496 3.759402 1.388144 1.400129 2.804822 0.000000 5.338347 8.695966 9.427282 9.461191 4.137169 2.384575 2.317961 2.303547 1.440538 2.764049 1.421087 5.009574 2.417881 0.000000 4.014263 2.374310 2.377613 2.376059 4.153297 6.579434 8.966930 9.578567 8.642913 5.006085 6.176541 2.766824 4.894009 7.305911 0.000000 4.279358 8.246207 8.523170 8.509038 2.345942 4.171977 4.711582 4.069831 3.705235 1.399660 2.833454 3.629796 2.438605 2.419005 6.342762 0.000000 5.159075 9.055747 9.533040 9.533099 3.605651 3.664851 3.534401 2.701822 2.427280 2.383058 2.451337 4.766108 2.789065 1.402971 7.357771 1.375467 0.000000 1.750331 4.335650 4.765005 4.179044 2.420776 5.349660 7.490093 7.717708 6.944079 3.195640 4.661942 1.398135 3.352198 5.572487 2.397639 4.421896 5.456533 0.000000 4.026002 4.505913 4.142627 4.711353 2.389833 5.627803 7.619548 8.031772 7.166080 3.305277 4.892715 1.387915 3.551344 5.776336 2.403409 4.516352 5.608003 2.417150 0.000000 2.721990 3.087520 3.636165 2.830734 3.685731 6.119082 8.469968 8.914568 8.057331 4.467302 5.658286 2.414887 4.396179 6.726955 1.394908 5.757947 6.749559 1.387852 2.797255 0.000000 4.538279 3.318005 2.758274 3.566574 3.663668 6.365829 8.586918 9.190695 8.251866 4.546380 5.851582 2.404984 4.550563 6.898683 1.393137 5.831369 6.874039 2.787979 1.390265 2.428169 0.000000 5.251313 6.221535 7.555260 7.629804 5.088440 1.455936 3.975260 5.487354 4.303692 4.206085 2.419701 4.930756 2.819896 3.723933 5.823206 5.078316 4.867559 4.995897 5.342805 5.456722 5.778048 0.000000 5.206753 1.362215 1.350789 1.356149 5.654900 7.664280 10.156359 10.918975 9.934551 6.469983 7.436281 4.268032 6.232162 8.647299 1.501827 7.824040 8.796145 3.764051 3.784159 2.489729 2.512234 6.708951 0.000000 6.555040 7.003228 8.535689 8.614635 6.598416 2.382917 4.265661 6.085211 4.934335 5.678689 3.654110 6.407395 4.298313 4.750483 7.016197 6.444975 6.041008 6.379986 6.751214 6.692942 7.050219 1.510965 7.706999 0.000000 3.465077 5.300848 6.104233 6.181315 2.674264 2.666764 4.933047 5.673522 4.649896 2.140782 2.152329 2.482192 1.078615 3.403240 4.037309 3.408826 3.867430 2.846315 3.059411 3.634303 3.803642 2.483343 5.287272 3.986025 0.000000 4.593516 8.774694 8.843346 8.805637 2.549779 5.253451 5.652727 4.733872 4.576783 2.154787 3.914735 3.935212 3.410526 3.408358 6.701478 1.081583 2.150081 4.768560 4.797159 6.126551 6.148932 6.128902 8.202597 7.515607 4.289054 0.000000 6.011298 10.122453 10.549275 10.538296 4.477281 4.525497 3.798998 2.373689 2.603653 3.370989 3.421655 5.723211 3.869628 2.143988 8.374446 2.133717 1.080726 6.423092 6.559503 7.747662 7.862723 5.820163 9.828825 6.891859 4.948078 2.485670 0.000000 4.863427 5.368774 4.805531 5.659545 2.593270 5.782654 7.526101 7.906311 7.068258 3.382793 4.979667 2.131743 3.748048 5.716621 3.395143 4.405055 5.466687 3.389169 1.082510 3.879480 2.160773 5.669068 4.669625 7.067514 3.458236 4.617659 6.347317 0.000000 2.859882 3.097466 3.990905 2.596816 4.561594 6.623092 9.011598 9.455797 8.621841 5.256091 6.270793 3.395722 5.109618 7.349848 2.161816 6.500240 7.428020 2.144503 3.879584 1.082337 3.411651 5.869628 2.697811 6.978502 4.346246 6.878244 8.411624 4.961758 0.000000 5.619935 3.488261 2.434866 3.879870 4.533084 7.024879 9.208252 9.916951 8.945172 5.378114 6.580112 3.385063 5.346136 7.629939 2.155379 6.619064 7.631442 3.869635 2.145938 3.408568 1.081657 6.392050 2.727937 7.576556 4.597228 6.917719 8.602860 2.493146 4.307006 0.000000 5.402631 5.665480 6.827738 7.173727 4.839444 2.082610 4.519515 6.035124 4.818054 4.119628 2.727431 4.543654 2.782892 4.085456 5.263522 5.128030 5.096155 4.787895 4.688679 5.145912 5.053622 1.093011 6.123478 2.164289 2.231309 6.132633 6.092816 4.936070 5.694522 5.545813 0.000000 4.394355 5.695784 7.149358 6.943686 4.786941 2.082800 4.611506 5.825580 4.735077 4.049549 2.684115 4.512815 2.751868 3.999334 5.285375 5.024851 4.984318 4.303581 5.104939 4.723823 5.467231 1.093220 6.161707 2.167279 2.271654 6.023889 5.971027 5.619213 5.006255 6.204913 1.783342 0.000000 6.699228 7.700129 9.323475 9.196759 7.034295 2.643879 4.129519 5.843694 4.807695 6.036300 3.907399 6.944533 4.710019 4.817399 7.681300 6.668194 6.135800 6.802244 7.459967 7.187164 7.816381 2.157579 8.397488 1.092485 4.539240 7.736200 6.903246 7.823827 7.369512 8.429396 3.073153 2.507210 0.000000 7.395842 7.678076 9.079292 9.370668 7.066747 2.641590 4.024205 6.048726 4.885972 6.079956 3.934101 6.961905 4.725166 4.885385 7.665078 6.742205 6.222855 7.115601 7.179863 7.469205 7.531936 2.157354 8.369021 1.092482 4.516942 7.816931 7.004569 7.347139 7.851066 7.956524 2.504122 3.075149 1.778715 0.000000 6.792955 6.450662 8.124182 8.197454 7.055865 3.336527 5.356553 7.154855 6.000223 6.297697 4.512363 6.655141 4.917161 5.715466 6.819170 7.210711 6.946683 6.499058 6.894380 6.583053 6.975972 2.134707 7.308773 1.092962 4.387617 8.258707 7.849007 7.298962 6.777089 7.440529 2.496066 2.500633 1.773259 1.772847 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8113,-1.5995,2.2023;-4.5938,2.0249,.1367;-5.5436,.7227,-1.3195;-5.623,.2312,.7973;.0441,-2.1328,-.6219;2.7667,1.7939,.0341;5.3156,1.3628,-.3531;6.0124,-.6214,.154;5.1002,.1652,-.1414;1.2535,-1.4928,-.4877;2.6136,.4809,-.1818;-1.1307,-1.4041,-.5037;1.3552,-.1204,-.3053;3.7613,-.354,-.255;-3.5384,-.0553,-.3063;2.3817,-2.3184,-.5547;3.6231,-1.7391,-.4308;-1.6662,-1.1128,.7545;-1.8022,-1.0234,-1.6571;-2.8723,-.4342,.8593;-3.0122,-.3453,-1.5632;1.5968,2.6353,.2418;-4.8189,.7192,-.1796;2.1051,4.0283,.5319;.4626,.4831,-.2567;2.2648,-3.3829,-.7059;4.5141,-2.3484,-.4839;-1.3643,-1.2624,-2.6178;-3.2837,-.2099,1.8349;-3.5362,-.0482,-2.4616;.9839,2.6143,-.6629;1.0196,2.2341,1.0791;2.7249,4.0379,1.4315;2.6902,4.4122,-.307;1.2527,4.6935,.6917; 0.4070528 0.1039336 0.0932577 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= 602 RedAO= T EigKep= 1.62D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.15D-07 NBFU= 599 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= 35 MxSgA2= 35. 1 Closed 1 1 1 -1693.91027507548 -1693.91027508 1 1.688384681447e+03 -8.399102122405e+03 2.810401128784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774073223 LenY= 3773680721 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10844 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.66D-14 1.00D-09 XBig12= 3.74D+02 1.17D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.66D-14 1.00D-09 XBig12= 8.21D+01 2.01D+00. 105 vectors produced by pass 2 Test12= 4.66D-14 1.00D-09 XBig12= 5.13D-01 6.56D-02. 105 vectors produced by pass 3 Test12= 4.66D-14 1.00D-09 XBig12= 3.36D-03 6.77D-03. 105 vectors produced by pass 4 Test12= 4.66D-14 1.00D-09 XBig12= 1.27D-05 4.17D-04. 100 vectors produced by pass 5 Test12= 4.66D-14 1.00D-09 XBig12= 2.55D-08 1.20D-05. 61 vectors produced by pass 6 Test12= 4.66D-14 1.00D-09 XBig12= 4.33D-11 4.90D-07. 3 vectors produced by pass 7 Test12= 4.66D-14 1.00D-09 XBig12= 5.52D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 689 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.558 -14.706 307.057 18.269 2.189 254.329 415.602 -16.848 341.815 21.316 -0.850 280.419 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78018.600S 2023-03-20T10:18:20.000 -101.57240 -24.72671 -24.72435 -24.72152 -19.19590 -19.17638 -19.16779 -19.16572 -14.56428 -10.44298 -10.27978 -10.27338 -10.26949 -10.26124 -10.24163 -10.22900 -10.22140 -10.21222 -10.20648 -10.20543 -10.20177 -10.19337 -10.18932 -10.16050 -9.48708 -7.25180 -7.24189 -7.24139 -1.32960 -1.24375 -1.24116 -1.23838 -1.11512 -1.09380 -1.06283 -0.91894 -0.89551 -0.86969 -0.83069 -0.80199 -0.79186 -0.76641 -0.75928 -0.73581 -0.70199 -0.67007 -0.65092 -0.64447 -0.61640 -0.61166 -0.60835 -0.60636 -0.58407 -0.57733 -0.57029 -0.55034 -0.54158 -0.52985 -0.52025 -0.50272 -0.49289 -0.48972 -0.48631 -0.47847 -0.47228 -0.46251 -0.45907 -0.45191 -0.44798 -0.44325 -0.43707 -0.43289 -0.42766 -0.41521 -0.40973 -0.40088 -0.39826 -0.39219 -0.38485 -0.37810 -0.36064 -0.35894 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2.70234 2.72301 2.73671 2.74293 2.74803 2.76181 2.76693 2.78170 2.78354 2.79510 2.80260 2.81023 2.81233 2.82484 2.83397 2.85194 2.86145 2.87203 2.87267 2.88348 2.88478 2.91350 2.92137 2.92647 2.93116 2.96412 3.00789 3.04267 3.04991 3.06333 3.07602 3.09652 3.10168 3.10436 3.13087 3.14374 3.15881 3.17766 3.19225 3.23465 3.25093 3.27443 3.30522 3.31939 3.32837 3.33019 3.34679 3.38233 3.39444 3.42527 3.45235 3.51163 3.52217 3.55300 3.59291 3.61394 3.64071 3.65092 3.66188 3.70557 3.73911 3.74347 3.75352 3.75655 3.76431 3.77084 3.78769 3.81175 3.82186 3.82284 3.83779 3.84150 3.87936 3.90242 3.91880 3.95430 4.04953 4.07386 4.08879 4.10576 4.11666 4.15643 4.15878 4.18703 4.19372 4.20333 4.24959 4.29795 4.50824 4.68801 4.72603 4.82452 4.83634 4.89543 4.92047 5.00210 5.02175 5.03766 5.09073 5.13539 5.16962 5.40688 5.42909 5.69602 5.83009 5.89782 6.22212 6.30891 6.34019 6.36254 6.36638 6.37716 6.41087 6.46583 6.70896 6.74363 9.81408 23.46327 23.59342 23.60548 23.86631 23.89681 23.90062 23.90728 23.91596 23.98103 23.99158 24.02420 24.06559 24.09181 24.15693 24.17650 25.96106 26.25943 26.77029 35.39038 49.88315 49.96656 49.97733 49.98724 66.74362 66.76077 66.81252 215.81504 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 Cl F F F O O O O N C 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 0.294423 -0.089486 -0.144784 -0.112747 -0.019229 -0.116123 -0.077308 -0.118440 -0.289903 -0.161250 -0.663164 -1.324299 0.814504 -0.319951 -0.708706 -0.464246 0.449968 0.940900 -0.076351 0.270539 -0.331463 0.021848 0.834249 -0.687006 0.255405 0.176169 0.193032 0.184547 0.198667 0.185589 0.195865 0.195219 0.160186 0.160278 0.173069 -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 Cl F F F O O O O N C C C C C C C C C C C C C C C 0.294423 -0.089486 -0.144784 -0.112747 -0.019229 -0.116123 -0.077308 -0.118440 -0.289903 -0.161250 -0.663164 -1.324299 1.069910 -0.319951 -0.708706 -0.288077 0.643000 0.940900 0.108195 0.469206 -0.145874 0.412931 0.834249 -0.193473 0.00000 -3.22705064e+00 -3.04970977e-01 -8.55170106e-01 4.11557672e+02 -1.47064454e+01 3.07057219e+02 1.82694374e+01 2.18930977e+00 2.54328722e+02 0.0007 0.0009 0.0019 4.3795 6.8674 9.0457 16.1563 20.0262 25.2252 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7720 19.2933 24.9257 34.8871 38.8075 82.8678 86.1995 92.5616 112.0911 133.2656 148.1936 153.9052 178.5798 213.7379 247.0594 250.9680 265.5462 292.8656 295.0160 326.8601 332.4979 366.5188 375.8186 414.2049 429.8885 452.6526 458.8780 482.8004 511.3266 524.3712 572.3111 583.1684 588.7855 630.9336 643.2960 654.2914 674.4896 701.6992 704.4998 721.8250 760.0580 764.1369 789.1773 825.5336 845.9618 852.0883 859.1911 867.1893 881.9335 905.9226 907.2729 976.4338 985.0544 1015.5802 1026.4703 1043.9786 1066.7021 1073.7457 1101.2391 1108.1865 1128.4710 1167.7488 1168.6727 1173.7457 1188.4758 1226.8229 1248.7780 1281.6155 1303.1453 1311.4341 1323.5453 1326.5559 1334.0527 1369.1580 1401.1437 1426.3357 1427.8490 1433.8528 1465.1956 1475.0808 1483.4242 1497.7421 1517.8746 1521.4814 1605.1203 1616.0007 1629.3953 1643.5952 3037.1693 3041.7714 3088.7366 3108.7329 3115.1719 3205.8296 3207.0440 3213.0644 3219.2400 3229.3200 3242.5558 8.0897 13.4777 10.6751 7.0202 11.2374 4.4833 7.5118 5.6635 1.7384 4.8579 11.3229 6.3973 9.2883 6.2148 3.8908 8.1975 1.5812 6.4780 6.7084 7.4120 8.2665 7.2672 6.9347 7.4022 7.3487 3.9230 3.1643 6.9326 7.7932 8.2729 8.3591 8.0389 7.0713 6.2939 4.3805 6.9503 4.4609 8.2978 3.6490 6.9074 3.6620 3.8689 8.1820 1.8590 1.3234 3.0189 2.4709 1.3992 4.7634 1.8769 2.4055 1.3296 1.3952 3.9870 2.9692 9.9663 9.2718 2.9489 6.3297 3.6618 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2.343 14 0.644 1.820 2.012 15 0.661 1.768 1.751 16 0.663 1.761 1.724 17 0.671 1.736 1.625 18 0.688 1.687 1.457 19 0.689 1.683 1.445 20 0.711 1.622 1.276 21 0.714 1.611 1.248 22 0.739 1.541 1.094 23 0.747 1.522 1.056 24 0.778 1.439 0.912 25 0.791 1.405 0.859 26 0.811 1.355 0.788 27 0.817 1.341 0.769 28 0.839 1.288 0.703 29 0.866 1.225 0.630 30 0.879 1.196 0.600 31 0.929 1.091 0.500 32 0.940 1.068 0.480 33 0.946 1.056 0.469 0.136224e-85 -85.865747 -197.713189 0.126911e+26 25.103500 57.802945 0.340646e+10 9.532304 21.948941 0.100000e+01 0.000000 0.000000 0.269634e+09 8.430774 19.412575 0.138173e+08 7.140422 16.441430 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2023 -0.7752 -2.1736 8.5208 -223.0270 -139.2870 -136.6178 -7.2440 1.9988 5.9571 -56.7164 27.0236 29.6928 -7.2440 1.9988 5.9571 -376.0922 34.3371 -8.0375 1.1898 -79.4336 -10.5715 -31.5935 8.4802 -0.4526 9.9097 -13372.7183 -2274.0128 -879.7952 -221.2879 -37.9307 -110.1971 16.1402 47.2415 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3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H11ClF3NO4)] 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 0 350.61300959999977 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/oxyfluorfen/gaussian/wate #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 oxyfluorfen CONF16 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 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 602 A 602 969 626 92 92 2206.4249426879 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0367177732 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.631179 0.000000 6.339607 2.172214 0.000000 5.336472 2.170907 2.174555 0.000000 2.998676 6.274746 6.313762 6.302288 0.000000 5.386865 7.364840 8.487716 8.568038 4.823075 0.000000 7.269402 9.943585 10.920941 11.056984 6.330909 2.613954 0.000000 7.191296 10.931347 11.726868 11.684292 6.205390 4.047526 2.163236 0.000000 6.599456 9.874663 10.723306 10.764378 5.574559 2.851056 1.235059 1.240233 0.000000 3.392744 6.852335 7.197280 7.204798 1.374871 3.655714 4.967217 4.880403 4.203082 0.000000 4.662844 7.377827 8.239749 8.298355 3.691550 1.339428 2.847434 3.588794 2.506841 2.416363 0.000000 2.731731 4.915455 4.966208 4.954575 1.387473 5.070135 7.016647 7.215862 6.435658 2.385855 4.204365 0.000000 3.628975 6.339454 7.023795 7.073528 2.422615 2.402513 4.229290 4.706496 3.759402 1.388144 1.400129 2.804822 0.000000 5.338347 8.695966 9.427282 9.461191 4.137169 2.384575 2.317961 2.303547 1.440538 2.764049 1.421087 5.009574 2.417881 0.000000 4.014263 2.374310 2.377613 2.376059 4.153297 6.579434 8.966930 9.578567 8.642913 5.006085 6.176541 2.766824 4.894009 7.305911 0.000000 4.279358 8.246207 8.523170 8.509038 2.345942 4.171977 4.711582 4.069831 3.705235 1.399660 2.833454 3.629796 2.438605 2.419005 6.342762 0.000000 5.159075 9.055747 9.533040 9.533099 3.605651 3.664851 3.534401 2.701822 2.427280 2.383058 2.451337 4.766108 2.789065 1.402971 7.357771 1.375467 0.000000 1.750331 4.335650 4.765005 4.179044 2.420776 5.349660 7.490093 7.717708 6.944079 3.195640 4.661942 1.398135 3.352198 5.572487 2.397639 4.421896 5.456533 0.000000 4.026002 4.505913 4.142627 4.711353 2.389833 5.627803 7.619548 8.031772 7.166080 3.305277 4.892715 1.387915 3.551344 5.776336 2.403409 4.516352 5.608003 2.417150 0.000000 2.721990 3.087520 3.636165 2.830734 3.685731 6.119082 8.469968 8.914568 8.057331 4.467302 5.658286 2.414887 4.396179 6.726955 1.394908 5.757947 6.749559 1.387852 2.797255 0.000000 4.538279 3.318005 2.758274 3.566574 3.663668 6.365829 8.586918 9.190695 8.251866 4.546380 5.851582 2.404984 4.550563 6.898683 1.393137 5.831369 6.874039 2.787979 1.390265 2.428169 0.000000 5.251313 6.221535 7.555260 7.629804 5.088440 1.455936 3.975260 5.487354 4.303692 4.206085 2.419701 4.930756 2.819896 3.723933 5.823206 5.078316 4.867559 4.995897 5.342805 5.456722 5.778048 0.000000 5.206753 1.362215 1.350789 1.356149 5.654900 7.664280 10.156359 10.918975 9.934551 6.469983 7.436281 4.268032 6.232162 8.647299 1.501827 7.824040 8.796145 3.764051 3.784159 2.489729 2.512234 6.708951 0.000000 6.555040 7.003228 8.535689 8.614635 6.598416 2.382917 4.265661 6.085211 4.934335 5.678689 3.654110 6.407395 4.298313 4.750483 7.016197 6.444975 6.041008 6.379986 6.751214 6.692942 7.050219 1.510965 7.706999 0.000000 3.465077 5.300848 6.104233 6.181315 2.674264 2.666764 4.933047 5.673522 4.649896 2.140782 2.152329 2.482192 1.078615 3.403240 4.037309 3.408826 3.867430 2.846315 3.059411 3.634303 3.803642 2.483343 5.287272 3.986025 0.000000 4.593516 8.774694 8.843346 8.805637 2.549779 5.253451 5.652727 4.733872 4.576783 2.154787 3.914735 3.935212 3.410526 3.408358 6.701478 1.081583 2.150081 4.768560 4.797159 6.126551 6.148932 6.128902 8.202597 7.515607 4.289054 0.000000 6.011298 10.122453 10.549275 10.538296 4.477281 4.525497 3.798998 2.373689 2.603653 3.370989 3.421655 5.723211 3.869628 2.143988 8.374446 2.133717 1.080726 6.423092 6.559503 7.747662 7.862723 5.820163 9.828825 6.891859 4.948078 2.485670 0.000000 4.863427 5.368774 4.805531 5.659545 2.593270 5.782654 7.526101 7.906311 7.068258 3.382793 4.979667 2.131743 3.748048 5.716621 3.395143 4.405055 5.466687 3.389169 1.082510 3.879480 2.160773 5.669068 4.669625 7.067514 3.458236 4.617659 6.347317 0.000000 2.859882 3.097466 3.990905 2.596816 4.561594 6.623092 9.011598 9.455797 8.621841 5.256091 6.270793 3.395722 5.109618 7.349848 2.161816 6.500240 7.428020 2.144503 3.879584 1.082337 3.411651 5.869628 2.697811 6.978502 4.346246 6.878244 8.411624 4.961758 0.000000 5.619935 3.488261 2.434866 3.879870 4.533084 7.024879 9.208252 9.916951 8.945172 5.378114 6.580112 3.385063 5.346136 7.629939 2.155379 6.619064 7.631442 3.869635 2.145938 3.408568 1.081657 6.392050 2.727937 7.576556 4.597228 6.917719 8.602860 2.493146 4.307006 0.000000 5.402631 5.665480 6.827738 7.173727 4.839444 2.082610 4.519515 6.035124 4.818054 4.119628 2.727431 4.543654 2.782892 4.085456 5.263522 5.128030 5.096155 4.787895 4.688679 5.145912 5.053622 1.093011 6.123478 2.164289 2.231309 6.132633 6.092816 4.936070 5.694522 5.545813 0.000000 4.394355 5.695784 7.149358 6.943686 4.786941 2.082800 4.611506 5.825580 4.735077 4.049549 2.684115 4.512815 2.751868 3.999334 5.285375 5.024851 4.984318 4.303581 5.104939 4.723823 5.467231 1.093220 6.161707 2.167279 2.271654 6.023889 5.971027 5.619213 5.006255 6.204913 1.783342 0.000000 6.699228 7.700129 9.323475 9.196759 7.034295 2.643879 4.129519 5.843694 4.807695 6.036300 3.907399 6.944533 4.710019 4.817399 7.681300 6.668194 6.135800 6.802244 7.459967 7.187164 7.816381 2.157579 8.397488 1.092485 4.539240 7.736200 6.903246 7.823827 7.369512 8.429396 3.073153 2.507210 0.000000 7.395842 7.678076 9.079292 9.370668 7.066747 2.641590 4.024205 6.048726 4.885972 6.079956 3.934101 6.961905 4.725166 4.885385 7.665078 6.742205 6.222855 7.115601 7.179863 7.469205 7.531936 2.157354 8.369021 1.092482 4.516942 7.816931 7.004569 7.347139 7.851066 7.956524 2.504122 3.075149 1.778715 0.000000 6.792955 6.450662 8.124182 8.197454 7.055865 3.336527 5.356553 7.154855 6.000223 6.297697 4.512363 6.655141 4.917161 5.715466 6.819170 7.210711 6.946683 6.499058 6.894380 6.583053 6.975972 2.134707 7.308773 1.092962 4.387617 8.258707 7.849007 7.298962 6.777089 7.440529 2.496066 2.500633 1.773259 1.772847 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8113,-1.5995,2.2023;-4.5938,2.0249,.1367;-5.5436,.7227,-1.3195;-5.623,.2312,.7973;.0441,-2.1328,-.6219;2.7667,1.7939,.0341;5.3156,1.3628,-.3531;6.0124,-.6214,.154;5.1002,.1652,-.1414;1.2535,-1.4928,-.4877;2.6136,.4809,-.1818;-1.1307,-1.4041,-.5037;1.3552,-.1204,-.3053;3.7613,-.354,-.255;-3.5384,-.0553,-.3063;2.3817,-2.3184,-.5547;3.6231,-1.7391,-.4308;-1.6662,-1.1128,.7545;-1.8022,-1.0234,-1.6571;-2.8723,-.4342,.8593;-3.0122,-.3453,-1.5632;1.5968,2.6353,.2418;-4.8189,.7192,-.1796;2.1051,4.0283,.5319;.4626,.4831,-.2567;2.2648,-3.3829,-.7059;4.5141,-2.3484,-.4839;-1.3643,-1.2624,-2.6178;-3.2837,-.2099,1.8349;-3.5362,-.0482,-2.4616;.9839,2.6143,-.6629;1.0196,2.2341,1.0791;2.7249,4.0379,1.4315;2.6902,4.4122,-.307;1.2527,4.6935,.6917; 0.4070528 0.1039336 0.0932577 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= 602 RedAO= T EigKep= 1.62D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.15D-07 NBFU= 599 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= 35 MxSgA2= 35. 1 Closed 1 1 1 -1693.91027507551 -1693.91027507520 0.000000000308 -1693.91027508 2 1.688384680823e+03 -8.399102121105e+03 2.810401128107e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774073223 LenY= 3773680721 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. PT1352.400S 2023-03-20T10:19:53.000 -101.57240 -24.72671 -24.72435 -24.72152 -19.19590 -19.17638 -19.16779 -19.16572 -14.56428 -10.44298 -10.27978 -10.27338 -10.26949 -10.26124 -10.24163 -10.22900 -10.22140 -10.21222 -10.20648 -10.20543 -10.20177 -10.19337 -10.18932 -10.16050 -9.48708 -7.25180 -7.24189 -7.24139 -1.32960 -1.24375 -1.24116 -1.23838 -1.11512 -1.09380 -1.06283 -0.91894 -0.89551 -0.86969 -0.83069 -0.80199 -0.79186 -0.76641 -0.75928 -0.73581 -0.70199 -0.67007 -0.65092 -0.64447 -0.61640 -0.61166 -0.60835 -0.60636 -0.58407 -0.57733 -0.57029 -0.55034 -0.54158 -0.52985 -0.52025 -0.50272 -0.49289 -0.48972 -0.48631 -0.47847 -0.47228 -0.46251 -0.45907 -0.45191 -0.44798 -0.44325 -0.43707 -0.43289 -0.42766 -0.41521 -0.40973 -0.40088 -0.39826 -0.39219 -0.38485 -0.37810 -0.36064 -0.35894 -0.35763 -0.33645 -0.33478 -0.32848 -0.32718 -0.30809 -0.28469 -0.27266 -0.26926 -0.25116 -0.10653 -0.05237 -0.04398 -0.02390 -0.00947 -0.00465 0.00248 0.01513 0.01967 0.02658 0.03076 0.03182 0.03696 0.04368 0.04653 0.05019 0.05387 0.05818 0.06401 0.06636 0.07213 0.07606 0.07737 0.08237 0.08658 0.09013 0.09214 0.09476 0.09851 0.10538 0.10703 0.11467 0.11606 0.11763 0.11884 0.12389 0.12674 0.12777 0.13276 0.13671 0.13934 0.14051 0.14571 0.14788 0.15400 0.15484 0.15834 0.15930 0.16382 0.17051 0.17177 0.17354 0.17740 0.18159 0.18447 0.18884 0.18983 0.19067 0.19286 0.19674 0.20118 0.20228 0.20446 0.20734 0.21059 0.21507 0.21640 0.22110 0.22221 0.22451 0.22869 0.22972 0.23279 0.23692 0.23759 0.24116 0.24499 0.25015 0.25331 0.25532 0.25935 0.26178 0.26240 0.26832 0.26906 0.27402 0.27638 0.27863 0.28234 0.28556 0.28596 0.28989 0.29517 0.29658 0.30243 0.30327 0.30640 0.31443 0.31637 0.31991 0.32497 0.33026 0.33494 0.33879 0.33967 0.34912 0.35426 0.35773 0.35967 0.36257 0.36628 0.37235 0.37731 0.37857 0.38209 0.38755 0.39133 0.39594 0.40006 0.40962 0.41265 0.41751 0.41895 0.42236 0.43694 0.43881 0.44627 0.45103 0.45813 0.46442 0.46593 0.48462 0.49024 0.49603 0.49911 0.50629 0.51364 0.51995 0.52449 0.53610 0.53833 0.54602 0.55611 0.55777 0.56199 0.56517 0.57850 0.58039 0.59083 0.60152 0.60259 0.60832 0.61639 0.62060 0.62793 0.63104 0.63283 0.63981 0.64309 0.65039 0.65742 0.66691 0.67325 0.67961 0.68334 0.68951 0.69360 0.69864 0.70459 0.71257 0.72210 0.72465 0.73083 0.73274 0.74071 0.74830 0.75223 0.75956 0.76054 0.77302 0.78159 0.78978 0.80608 0.82205 0.83162 0.84134 0.84442 0.85457 0.85990 0.86851 0.87223 0.87447 0.88031 0.89202 0.89842 0.90723 0.91539 0.91904 0.92811 0.93265 0.93884 0.95142 0.96362 0.96672 0.98254 0.99033 0.99808 1.00859 1.01148 1.01369 1.02648 1.02948 1.03314 1.04520 1.05008 1.06064 1.06362 1.06726 1.06893 1.07791 1.08727 1.09882 1.10581 1.11206 1.12391 1.14242 1.15124 1.15781 1.17380 1.18733 1.20330 1.21896 1.22536 1.24674 1.25381 1.26016 1.26926 1.27465 1.28027 1.28759 1.29913 1.31472 1.32932 1.34044 1.35588 1.36578 1.38949 1.39828 1.41381 1.41441 1.42602 1.43296 1.43816 1.45213 1.45967 1.46375 1.47448 1.48647 1.49330 1.51078 1.51490 1.51857 1.52629 1.53188 1.54171 1.54737 1.55500 1.55810 1.56506 1.57250 1.57512 1.57756 1.58916 1.59554 1.60643 1.61654 1.62862 1.63161 1.64998 1.65694 1.67300 1.67812 1.67998 1.69507 1.69947 1.71211 1.72729 1.73929 1.74884 1.75638 1.76311 1.77640 1.79470 1.80869 1.81348 1.82234 1.83467 1.84280 1.84727 1.87213 1.88165 1.88537 1.88870 1.90919 1.91624 1.92320 1.92808 1.94800 1.96365 1.97846 1.98082 1.99046 1.99530 2.01082 2.01592 2.02770 2.03313 2.03959 2.05393 2.07591 2.08611 2.10016 2.10954 2.13490 2.14281 2.15667 2.16861 2.17323 2.19106 2.19816 2.21225 2.22992 2.24151 2.25283 2.26802 2.28586 2.30967 2.31458 2.33136 2.35082 2.35501 2.39211 2.41616 2.44234 2.46353 2.46869 2.48265 2.49598 2.49881 2.52743 2.53869 2.56328 2.56512 2.59635 2.60219 2.61940 2.62962 2.64598 2.66272 2.67296 2.67809 2.68339 2.68811 2.70234 2.72301 2.73671 2.74293 2.74803 2.76181 2.76693 2.78170 2.78354 2.79510 2.80260 2.81023 2.81233 2.82484 2.83397 2.85194 2.86145 2.87203 2.87267 2.88348 2.88478 2.91350 2.92137 2.92647 2.93116 2.96412 3.00789 3.04267 3.04991 3.06333 3.07602 3.09652 3.10168 3.10436 3.13087 3.14374 3.15881 3.17766 3.19225 3.23465 3.25093 3.27443 3.30522 3.31939 3.32837 3.33019 3.34679 3.38233 3.39444 3.42527 3.45235 3.51163 3.52217 3.55300 3.59291 3.61394 3.64071 3.65092 3.66188 3.70557 3.73911 3.74347 3.75352 3.75655 3.76431 3.77084 3.78769 3.81175 3.82186 3.82284 3.83779 3.84150 3.87936 3.90242 3.91880 3.95430 4.04953 4.07386 4.08879 4.10576 4.11666 4.15643 4.15878 4.18703 4.19372 4.20333 4.24959 4.29795 4.50824 4.68801 4.72603 4.82452 4.83634 4.89543 4.92047 5.00210 5.02175 5.03766 5.09073 5.13539 5.16962 5.40688 5.42909 5.69602 5.83009 5.89782 6.22212 6.30891 6.34019 6.36254 6.36638 6.37716 6.41087 6.46583 6.70896 6.74363 9.81408 23.46327 23.59342 23.60548 23.86631 23.89681 23.90062 23.90728 23.91596 23.98103 23.99158 24.02420 24.06559 24.09181 24.15693 24.17650 25.96106 26.25943 26.77029 35.39038 49.88315 49.96656 49.97733 49.98724 66.74362 66.76077 66.81252 215.81504 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 Cl F F F O O O O N C 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 0.294423 -0.089486 -0.144784 -0.112747 -0.019229 -0.116123 -0.077308 -0.118440 -0.289903 -0.161250 -0.663164 -1.324299 0.814504 -0.319951 -0.708706 -0.464246 0.449968 0.940900 -0.076351 0.270539 -0.331463 0.021848 0.834249 -0.687006 0.255405 0.176169 0.193032 0.184547 0.198667 0.185589 0.195865 0.195219 0.160186 0.160278 0.173069 -0.00000 -8.2023 -0.7752 -2.1736 8.5208 -223.0270 -139.2870 -136.6178 -7.2440 1.9988 5.9571 -56.7164 27.0236 29.6928 -7.2440 1.9988 5.9571 -376.0922 34.3371 -8.0375 1.1898 -79.4336 -10.5715 -31.5935 8.4802 -0.4526 9.9097 -13372.7185 -2274.0129 -879.7952 -221.2879 -37.9307 -110.1971 16.1402 47.2415 -2.9070 -2166.2098 -1770.6707 -557.6473 63.5112 0.2405 -9.5101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2023-03-20T00:00:00.000 0 Wavefunction oxyfluorfenCONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1693.9102751 RMSD=4.276e-09 Dipole=-3.2311421,-0.5360793,-0.7145061 Quadrupole=-41.92722,22.0121864,19.9150336,-5.7202225,3.5482583,4.5327149 PG=C01 [X(C15H11Cl1F3N1O4)] 0 -0.5364220052 -0.8899578268 2.5384862306 0 -4.4029944469 2.1163742935 -0.2403205499 0 -5.3475717022 0.5037888023 -1.3475045609 0 -5.3941554932 0.5063359987 0.8265504181 0 0.2951044544 -2.0407156101 -0.1027975577 0 2.9586703027 1.9692544069 -0.3987820982 0 5.5098286893 1.4963560618 -0.7161351592 0 6.2456929192 -0.3103854678 0.2186268045 0 5.3170241473 0.3756333643 -0.2342860267 0 1.4950069041 -1.370344052 -0.1360672912 0 2.8252060975 0.6395929916 -0.3079229002 0 -0.8903266067 -1.3204759387 -0.1357914585 0 1.5757610778 0.0087367929 -0.2722944413 0 3.9858170162 -0.1741529417 -0.2064955388 0 -3.3179010003 0.004684007 -0.2142027655 0 2.6361440951 -2.1738932236 -0.0304117272 0 3.8689277774 -1.564583704 -0.0603261048 0 -1.4160919493 -0.7576228546 1.0310621841 0 -1.5814374709 -1.2217386456 -1.3353430835 0 -2.6320992302 -0.0895753894 0.9968128151 0 -2.8015554086 -0.5567873743 -1.3799504941 0 1.7772886593 2.8197125637 -0.3703588384 0 -4.6096893481 0.7699528786 -0.2478144469 0 2.2653804814 4.2490462649 -0.4126300063 0 0.6737256873 0.5951497649 -0.3488578853 0 2.5354248149 -3.2464163114 0.0663921912 0 4.7693545846 -2.157711041 0.0131652787 0 -1.1507492031 -1.6672468939 -2.2229570155 0 -3.0359375717 0.3453939022 1.9018928333 0 -3.3408162045 -0.4793828562 -2.3143960473 0 1.154385742 2.584749764 -1.237224832 0 1.2166155497 2.6118326885 0.5448256428 0 2.8952961475 4.4717963685 0.451726943 0 2.8341856708 4.4397642869 -1.3256490242 0 1.4038188322 4.921345432 -0.395531979 Gaussian 16 20-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H11ClF3NO4)] 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5364,-.89,2.5385;-4.403,2.1164,-.2403;-5.3476,.5038,-1.3475;-5.3942,.5063,.8266;.2951,-2.0407,-.1028;2.9587,1.9693,-.3988;5.5098,1.4964,-.7161;6.2457,-.3104,.2186;5.317,.3756,-.2343;1.495,-1.3703,-.1361;2.8252,.6396,-.3079;-.8903,-1.3205,-.1358;1.5758,.0087,-.2723;3.9858,-.1742,-.2065;-3.3179,.0047,-.2142;2.6361,-2.1739,-.0304;3.8689,-1.5646,-.0603;-1.4161,-.7576,1.0311;-1.5814,-1.2217,-1.3353;-2.6321,-.0896,.9968;-2.8016,-.5568,-1.38;1.7773,2.8197,-.3704;-4.6097,.77,-.2478;2.2654,4.249,-.4126;.6737,.5951,-.3489;2.5354,-3.2464,.0664;4.7694,-2.1577,.0132;-1.1507,-1.6672,-2.223;-3.0359,.3454,1.9019;-3.3408,-.4794,-2.3144;1.1544,2.5848,-1.2372;1.2166,2.6118,.5448;2.8953,4.4718,.4517;2.8342,4.4398,-1.3256;1.4038,4.9213,-.3955; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/oxyfluorfen/gaussian/wate #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 oxyfluorfen CONF16 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 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 602 A 602 969 626 92 92 2206.4249426879 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0367177732 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.631179 0.000000 6.339607 2.172214 0.000000 5.336472 2.170907 2.174555 0.000000 2.998676 6.274746 6.313762 6.302288 0.000000 5.386865 7.364840 8.487716 8.568038 4.823075 0.000000 7.269402 9.943585 10.920941 11.056984 6.330909 2.613954 0.000000 7.191296 10.931347 11.726868 11.684292 6.205390 4.047526 2.163236 0.000000 6.599456 9.874663 10.723306 10.764378 5.574559 2.851056 1.235059 1.240233 0.000000 3.392744 6.852335 7.197280 7.204798 1.374871 3.655714 4.967217 4.880403 4.203082 0.000000 4.662844 7.377827 8.239749 8.298355 3.691550 1.339428 2.847434 3.588794 2.506841 2.416363 0.000000 2.731731 4.915455 4.966208 4.954575 1.387473 5.070135 7.016647 7.215862 6.435658 2.385855 4.204365 0.000000 3.628975 6.339454 7.023795 7.073528 2.422615 2.402513 4.229290 4.706496 3.759402 1.388144 1.400129 2.804822 0.000000 5.338347 8.695966 9.427282 9.461191 4.137169 2.384575 2.317961 2.303547 1.440538 2.764049 1.421087 5.009574 2.417881 0.000000 4.014263 2.374310 2.377613 2.376059 4.153297 6.579434 8.966930 9.578567 8.642913 5.006085 6.176541 2.766824 4.894009 7.305911 0.000000 4.279358 8.246207 8.523170 8.509038 2.345942 4.171977 4.711582 4.069831 3.705235 1.399660 2.833454 3.629796 2.438605 2.419005 6.342762 0.000000 5.159075 9.055747 9.533040 9.533099 3.605651 3.664851 3.534401 2.701822 2.427280 2.383058 2.451337 4.766108 2.789065 1.402971 7.357771 1.375467 0.000000 1.750331 4.335650 4.765005 4.179044 2.420776 5.349660 7.490093 7.717708 6.944079 3.195640 4.661942 1.398135 3.352198 5.572487 2.397639 4.421896 5.456533 0.000000 4.026002 4.505913 4.142627 4.711353 2.389833 5.627803 7.619548 8.031772 7.166080 3.305277 4.892715 1.387915 3.551344 5.776336 2.403409 4.516352 5.608003 2.417150 0.000000 2.721990 3.087520 3.636165 2.830734 3.685731 6.119082 8.469968 8.914568 8.057331 4.467302 5.658286 2.414887 4.396179 6.726955 1.394908 5.757947 6.749559 1.387852 2.797255 0.000000 4.538279 3.318005 2.758274 3.566574 3.663668 6.365829 8.586918 9.190695 8.251866 4.546380 5.851582 2.404984 4.550563 6.898683 1.393137 5.831369 6.874039 2.787979 1.390265 2.428169 0.000000 5.251313 6.221535 7.555260 7.629804 5.088440 1.455936 3.975260 5.487354 4.303692 4.206085 2.419701 4.930756 2.819896 3.723933 5.823206 5.078316 4.867559 4.995897 5.342805 5.456722 5.778048 0.000000 5.206753 1.362215 1.350789 1.356149 5.654900 7.664280 10.156359 10.918975 9.934551 6.469983 7.436281 4.268032 6.232162 8.647299 1.501827 7.824040 8.796145 3.764051 3.784159 2.489729 2.512234 6.708951 0.000000 6.555040 7.003228 8.535689 8.614635 6.598416 2.382917 4.265661 6.085211 4.934335 5.678689 3.654110 6.407395 4.298313 4.750483 7.016197 6.444975 6.041008 6.379986 6.751214 6.692942 7.050219 1.510965 7.706999 0.000000 3.465077 5.300848 6.104233 6.181315 2.674264 2.666764 4.933047 5.673522 4.649896 2.140782 2.152329 2.482192 1.078615 3.403240 4.037309 3.408826 3.867430 2.846315 3.059411 3.634303 3.803642 2.483343 5.287272 3.986025 0.000000 4.593516 8.774694 8.843346 8.805637 2.549779 5.253451 5.652727 4.733872 4.576783 2.154787 3.914735 3.935212 3.410526 3.408358 6.701478 1.081583 2.150081 4.768560 4.797159 6.126551 6.148932 6.128902 8.202597 7.515607 4.289054 0.000000 6.011298 10.122453 10.549275 10.538296 4.477281 4.525497 3.798998 2.373689 2.603653 3.370989 3.421655 5.723211 3.869628 2.143988 8.374446 2.133717 1.080726 6.423092 6.559503 7.747662 7.862723 5.820163 9.828825 6.891859 4.948078 2.485670 0.000000 4.863427 5.368774 4.805531 5.659545 2.593270 5.782654 7.526101 7.906311 7.068258 3.382793 4.979667 2.131743 3.748048 5.716621 3.395143 4.405055 5.466687 3.389169 1.082510 3.879480 2.160773 5.669068 4.669625 7.067514 3.458236 4.617659 6.347317 0.000000 2.859882 3.097466 3.990905 2.596816 4.561594 6.623092 9.011598 9.455797 8.621841 5.256091 6.270793 3.395722 5.109618 7.349848 2.161816 6.500240 7.428020 2.144503 3.879584 1.082337 3.411651 5.869628 2.697811 6.978502 4.346246 6.878244 8.411624 4.961758 0.000000 5.619935 3.488261 2.434866 3.879870 4.533084 7.024879 9.208252 9.916951 8.945172 5.378114 6.580112 3.385063 5.346136 7.629939 2.155379 6.619064 7.631442 3.869635 2.145938 3.408568 1.081657 6.392050 2.727937 7.576556 4.597228 6.917719 8.602860 2.493146 4.307006 0.000000 5.402631 5.665480 6.827738 7.173727 4.839444 2.082610 4.519515 6.035124 4.818054 4.119628 2.727431 4.543654 2.782892 4.085456 5.263522 5.128030 5.096155 4.787895 4.688679 5.145912 5.053622 1.093011 6.123478 2.164289 2.231309 6.132633 6.092816 4.936070 5.694522 5.545813 0.000000 4.394355 5.695784 7.149358 6.943686 4.786941 2.082800 4.611506 5.825580 4.735077 4.049549 2.684115 4.512815 2.751868 3.999334 5.285375 5.024851 4.984318 4.303581 5.104939 4.723823 5.467231 1.093220 6.161707 2.167279 2.271654 6.023889 5.971027 5.619213 5.006255 6.204913 1.783342 0.000000 6.699228 7.700129 9.323475 9.196759 7.034295 2.643879 4.129519 5.843694 4.807695 6.036300 3.907399 6.944533 4.710019 4.817399 7.681300 6.668194 6.135800 6.802244 7.459967 7.187164 7.816381 2.157579 8.397488 1.092485 4.539240 7.736200 6.903246 7.823827 7.369512 8.429396 3.073153 2.507210 0.000000 7.395842 7.678076 9.079292 9.370668 7.066747 2.641590 4.024205 6.048726 4.885972 6.079956 3.934101 6.961905 4.725166 4.885385 7.665078 6.742205 6.222855 7.115601 7.179863 7.469205 7.531936 2.157354 8.369021 1.092482 4.516942 7.816931 7.004569 7.347139 7.851066 7.956524 2.504122 3.075149 1.778715 0.000000 6.792955 6.450662 8.124182 8.197454 7.055865 3.336527 5.356553 7.154855 6.000223 6.297697 4.512363 6.655141 4.917161 5.715466 6.819170 7.210711 6.946683 6.499058 6.894380 6.583053 6.975972 2.134707 7.308773 1.092962 4.387617 8.258707 7.849007 7.298962 6.777089 7.440529 2.496066 2.500633 1.773259 1.772847 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8113,-1.5995,2.2023;-4.5938,2.0249,.1367;-5.5436,.7227,-1.3195;-5.623,.2312,.7973;.0441,-2.1328,-.6219;2.7667,1.7939,.0341;5.3156,1.3628,-.3531;6.0124,-.6214,.154;5.1002,.1652,-.1414;1.2535,-1.4928,-.4877;2.6136,.4809,-.1818;-1.1307,-1.4041,-.5037;1.3552,-.1204,-.3053;3.7613,-.354,-.255;-3.5384,-.0553,-.3063;2.3817,-2.3184,-.5547;3.6231,-1.7391,-.4308;-1.6662,-1.1128,.7545;-1.8022,-1.0234,-1.6571;-2.8723,-.4342,.8593;-3.0122,-.3453,-1.5632;1.5968,2.6353,.2418;-4.8189,.7192,-.1796;2.1051,4.0283,.5319;.4626,.4831,-.2567;2.2648,-3.3829,-.7059;4.5141,-2.3484,-.4839;-1.3643,-1.2624,-2.6178;-3.2837,-.2099,1.8349;-3.5362,-.0482,-2.4616;.9839,2.6143,-.6629;1.0196,2.2341,1.0791;2.7249,4.0379,1.4315;2.6902,4.4122,-.307;1.2527,4.6935,.6917; 0.4070528 0.1039336 0.0932577 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= 602 RedAO= T EigKep= 1.62D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.15D-07 NBFU= 599 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= 35 MxSgA2= 35. 1 Closed 1 1 1 -1693.91027507551 -1693.91027507543 0.000000000085 -1693.91027508 2 1.688384680823e+03 -8.399102121105e+03 2.810401128107e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774073223 LenY= 3773680721 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.3669 368.24 0.1686 0.000 91 93 -0.18214 92 93 0.67378 -1693.78654374 2 Singlet-A 3.6633 338.45 0.0868 0.000 88 93 0.49359 90 93 -0.15888 91 93 -0.45376 92 93 -0.10225 3 Singlet-A 4.0020 309.81 0.1330 0.000 88 93 0.41119 90 93 -0.22613 91 93 0.49821 92 93 0.14097 4 Singlet-A 4.0574 305.57 0.0933 0.000 88 93 0.25980 90 93 0.64160 92 93 0.10131 5 Singlet-A 4.3792 283.12 0.0011 0.000 89 93 0.70324 6 Singlet-A 4.5000 275.52 0.0090 0.000 82 93 0.12290 84 93 0.28782 86 93 0.61004 7 Singlet-A 4.8274 256.84 0.0030 0.000 92 94 0.69898 8 Singlet-A 5.0395 246.02 0.0117 0.000 89 94 -0.14382 89 95 -0.25790 90 94 0.33397 91 94 -0.25970 91 95 0.14428 92 95 0.44359 9 Singlet-A 5.1028 242.97 0.0202 0.000 89 95 0.21811 90 94 -0.27193 90 95 0.12630 91 94 0.23512 92 95 0.53365 10 Singlet-A 5.2005 238.41 0.0035 0.000 90 94 0.38526 91 94 0.57222 PT28535.700S 2023-03-20T10:49:48.000 -101.57240 -24.72671 -24.72435 -24.72152 -19.19590 -19.17638 -19.16779 -19.16572 -14.56428 -10.44298 -10.27978 -10.27338 -10.26949 -10.26124 -10.24163 -10.22900 -10.22140 -10.21222 -10.20648 -10.20543 -10.20177 -10.19337 -10.18932 -10.16050 -9.48708 -7.25180 -7.24189 -7.24139 -1.32960 -1.24375 -1.24116 -1.23838 -1.11512 -1.09380 -1.06283 -0.91894 -0.89551 -0.86969 -0.83069 -0.80199 -0.79186 -0.76641 -0.75928 -0.73581 -0.70199 -0.67007 -0.65092 -0.64447 -0.61640 -0.61166 -0.60835 -0.60636 -0.58407 -0.57733 -0.57029 -0.55034 -0.54158 -0.52985 -0.52025 -0.50272 -0.49289 -0.48972 -0.48631 -0.47847 -0.47228 -0.46251 -0.45907 -0.45191 -0.44798 -0.44325 -0.43707 -0.43289 -0.42766 -0.41521 -0.40973 -0.40088 -0.39826 -0.39219 -0.38485 -0.37810 -0.36064 -0.35894 -0.35763 -0.33645 -0.33478 -0.32848 -0.32718 -0.30809 -0.28469 -0.27266 -0.26926 -0.25116 -0.10653 -0.05237 -0.04398 -0.02390 -0.00947 -0.00465 0.00248 0.01513 0.01967 0.02658 0.03076 0.03182 0.03696 0.04368 0.04653 0.05019 0.05387 0.05818 0.06401 0.06636 0.07213 0.07606 0.07737 0.08237 0.08658 0.09013 0.09214 0.09476 0.09851 0.10538 0.10703 0.11467 0.11606 0.11763 0.11884 0.12389 0.12674 0.12777 0.13276 0.13671 0.13934 0.14051 0.14571 0.14788 0.15400 0.15484 0.15834 0.15930 0.16382 0.17051 0.17177 0.17354 0.17740 0.18159 0.18447 0.18884 0.18983 0.19067 0.19286 0.19674 0.20118 0.20228 0.20446 0.20734 0.21059 0.21507 0.21640 0.22110 0.22221 0.22451 0.22869 0.22972 0.23279 0.23692 0.23759 0.24116 0.24499 0.25015 0.25331 0.25532 0.25935 0.26178 0.26240 0.26832 0.26906 0.27402 0.27638 0.27863 0.28234 0.28556 0.28596 0.28989 0.29517 0.29658 0.30243 0.30327 0.30640 0.31443 0.31637 0.31991 0.32497 0.33026 0.33494 0.33879 0.33967 0.34912 0.35426 0.35773 0.35967 0.36257 0.36628 0.37235 0.37731 0.37857 0.38209 0.38755 0.39133 0.39594 0.40006 0.40962 0.41265 0.41751 0.41895 0.42236 0.43694 0.43881 0.44627 0.45103 0.45813 0.46442 0.46593 0.48462 0.49024 0.49603 0.49911 0.50629 0.51364 0.51995 0.52449 0.53610 0.53833 0.54602 0.55611 0.55777 0.56199 0.56517 0.57850 0.58039 0.59083 0.60152 0.60259 0.60832 0.61639 0.62060 0.62793 0.63104 0.63283 0.63981 0.64309 0.65039 0.65742 0.66691 0.67325 0.67961 0.68334 0.68951 0.69360 0.69864 0.70459 0.71257 0.72210 0.72465 0.73083 0.73274 0.74071 0.74830 0.75223 0.75956 0.76054 0.77302 0.78159 0.78978 0.80608 0.82205 0.83162 0.84134 0.84442 0.85457 0.85990 0.86851 0.87223 0.87447 0.88031 0.89202 0.89842 0.90723 0.91539 0.91904 0.92811 0.93265 0.93884 0.95142 0.96362 0.96672 0.98254 0.99033 0.99808 1.00859 1.01148 1.01369 1.02648 1.02948 1.03314 1.04520 1.05008 1.06064 1.06362 1.06726 1.06893 1.07791 1.08727 1.09882 1.10581 1.11206 1.12391 1.14242 1.15124 1.15781 1.17380 1.18733 1.20330 1.21896 1.22536 1.24674 1.25381 1.26016 1.26926 1.27465 1.28027 1.28759 1.29913 1.31472 1.32932 1.34044 1.35588 1.36578 1.38949 1.39828 1.41381 1.41441 1.42602 1.43296 1.43816 1.45213 1.45967 1.46375 1.47448 1.48647 1.49330 1.51078 1.51490 1.51857 1.52629 1.53188 1.54171 1.54737 1.55500 1.55810 1.56506 1.57250 1.57512 1.57756 1.58916 1.59554 1.60643 1.61654 1.62862 1.63161 1.64998 1.65694 1.67300 1.67812 1.67998 1.69507 1.69947 1.71211 1.72729 1.73929 1.74884 1.75638 1.76311 1.77640 1.79470 1.80869 1.81348 1.82234 1.83467 1.84280 1.84727 1.87213 1.88165 1.88537 1.88870 1.90919 1.91624 1.92320 1.92808 1.94800 1.96365 1.97846 1.98082 1.99046 1.99530 2.01082 2.01592 2.02770 2.03313 2.03959 2.05393 2.07591 2.08611 2.10016 2.10954 2.13490 2.14281 2.15667 2.16861 2.17323 2.19106 2.19816 2.21225 2.22992 2.24151 2.25283 2.26802 2.28586 2.30967 2.31458 2.33136 2.35082 2.35501 2.39211 2.41616 2.44234 2.46353 2.46869 2.48265 2.49598 2.49881 2.52743 2.53869 2.56328 2.56512 2.59635 2.60219 2.61940 2.62962 2.64598 2.66272 2.67296 2.67809 2.68339 2.68811 2.70234 2.72301 2.73671 2.74293 2.74803 2.76181 2.76693 2.78170 2.78354 2.79510 2.80260 2.81023 2.81233 2.82484 2.83397 2.85194 2.86145 2.87203 2.87267 2.88348 2.88478 2.91350 2.92137 2.92647 2.93116 2.96412 3.00789 3.04267 3.04991 3.06333 3.07602 3.09652 3.10168 3.10436 3.13087 3.14374 3.15881 3.17766 3.19225 3.23465 3.25093 3.27443 3.30522 3.31939 3.32837 3.33019 3.34679 3.38233 3.39444 3.42527 3.45235 3.51163 3.52217 3.55300 3.59291 3.61394 3.64071 3.65092 3.66188 3.70557 3.73911 3.74347 3.75352 3.75655 3.76431 3.77084 3.78769 3.81175 3.82186 3.82284 3.83779 3.84150 3.87936 3.90242 3.91880 3.95430 4.04953 4.07386 4.08879 4.10576 4.11666 4.15643 4.15878 4.18703 4.19372 4.20333 4.24959 4.29795 4.50824 4.68801 4.72603 4.82452 4.83634 4.89543 4.92047 5.00210 5.02175 5.03766 5.09073 5.13539 5.16962 5.40688 5.42909 5.69602 5.83009 5.89782 6.22212 6.30891 6.34019 6.36254 6.36638 6.37716 6.41087 6.46583 6.70896 6.74363 9.81408 23.46327 23.59342 23.60548 23.86631 23.89681 23.90062 23.90728 23.91596 23.98103 23.99158 24.02420 24.06559 24.09181 24.15693 24.17650 25.96106 26.25943 26.77029 35.39038 49.88315 49.96656 49.97733 49.98724 66.74362 66.76077 66.81252 215.81504 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 Cl F F F O O O O N C 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 0.294423 -0.089486 -0.144784 -0.112747 -0.019229 -0.116123 -0.077308 -0.118440 -0.289903 -0.161250 -0.663164 -1.324299 0.814504 -0.319951 -0.708706 -0.464246 0.449968 0.940900 -0.076351 0.270539 -0.331463 0.021848 0.834249 -0.687006 0.255405 0.176169 0.193032 0.184547 0.198667 0.185589 0.195865 0.195219 0.160186 0.160278 0.173069 -0.00000 -8.2023 -0.7752 -2.1736 8.5208 -223.0270 -139.2870 -136.6178 -7.2440 1.9988 5.9571 -56.7164 27.0236 29.6928 -7.2440 1.9988 5.9571 -376.0922 34.3371 -8.0375 1.1898 -79.4336 -10.5715 -31.5935 8.4802 -0.4526 9.9097 -13372.7185 -2274.0129 -879.7952 -221.2879 -37.9307 -110.1971 16.1402 47.2415 -2.9070 -2166.2098 -1770.6707 -557.6473 63.5112 0.2405 -9.5101 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2023-03-20T00:00:00.000 0 Electronic spectrum oxyfluorfen CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1693.9102751 RMSD=4.314e-09 PG=C01 [X(C15H11Cl1F3N1O4)] 0 -0.5364220052 -0.8899578268 2.5384862306 0 -4.4029944469 2.1163742935 -0.2403205499 0 -5.3475717022 0.5037888023 -1.3475045609 0 -5.3941554932 0.5063359987 0.8265504181 0 0.2951044544 -2.0407156101 -0.1027975577 0 2.9586703027 1.9692544069 -0.3987820982 0 5.5098286893 1.4963560618 -0.7161351592 0 6.2456929192 -0.3103854678 0.2186268045 0 5.3170241473 0.3756333643 -0.2342860267 0 1.4950069041 -1.370344052 -0.1360672912 0 2.8252060975 0.6395929916 -0.3079229002 0 -0.8903266067 -1.3204759387 -0.1357914585 0 1.5757610778 0.0087367929 -0.2722944413 0 3.9858170162 -0.1741529417 -0.2064955388 0 -3.3179010003 0.004684007 -0.2142027655 0 2.6361440951 -2.1738932236 -0.0304117272 0 3.8689277774 -1.564583704 -0.0603261048 0 -1.4160919493 -0.7576228546 1.0310621841 0 -1.5814374709 -1.2217386456 -1.3353430835 0 -2.6320992302 -0.0895753894 0.9968128151 0 -2.8015554086 -0.5567873743 -1.3799504941 0 1.7772886593 2.8197125637 -0.3703588384 0 -4.6096893481 0.7699528786 -0.2478144469 0 2.2653804814 4.2490462649 -0.4126300063 0 0.6737256873 0.5951497649 -0.3488578853 0 2.5354248149 -3.2464163114 0.0663921912 0 4.7693545846 -2.157711041 0.0131652787 0 -1.1507492031 -1.6672468939 -2.2229570155 0 -3.0359375717 0.3453939022 1.9018928333 0 -3.3408162045 -0.4793828562 -2.3143960473 0 1.154385742 2.584749764 -1.237224832 0 1.2166155497 2.6118326885 0.5448256428 0 2.8952961475 4.4717963685 0.451726943 0 2.8341856708 4.4397642869 -1.3256490242 0 1.4038188322 4.921345432 -0.395531979 Gaussian 16 20-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H11ClF3NO4)] 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5364,-.89,2.5385;-4.403,2.1164,-.2403;-5.3476,.5038,-1.3475;-5.3942,.5063,.8266;.2951,-2.0407,-.1028;2.9587,1.9693,-.3988;5.5098,1.4964,-.7161;6.2457,-.3104,.2186;5.317,.3756,-.2343;1.495,-1.3703,-.1361;2.8252,.6396,-.3079;-.8903,-1.3205,-.1358;1.5758,.0087,-.2723;3.9858,-.1742,-.2065;-3.3179,.0047,-.2142;2.6361,-2.1739,-.0304;3.8689,-1.5646,-.0603;-1.4161,-.7576,1.0311;-1.5814,-1.2217,-1.3353;-2.6321,-.0896,.9968;-2.8016,-.5568,-1.38;1.7773,2.8197,-.3704;-4.6097,.77,-.2478;2.2654,4.249,-.4126;.6737,.5951,-.3489;2.5354,-3.2464,.0664;4.7694,-2.1577,.0132;-1.1507,-1.6672,-2.223;-3.0359,.3454,1.9019;-3.3408,-.4794,-2.3144;1.1544,2.5848,-1.2372;1.2166,2.6118,.5448;2.8953,4.4718,.4517;2.8342,4.4398,-1.3256;1.4038,4.9213,-.3955; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/oxyfluorfen/gaussian/wate #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 oxyfluorfen CONF16 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 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1187 A 1043 A 1043 1530 1187 92 92 2206.4249426879 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0367177732 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.631179 0.000000 6.339607 2.172214 0.000000 5.336472 2.170907 2.174555 0.000000 2.998676 6.274746 6.313762 6.302288 0.000000 5.386865 7.364840 8.487716 8.568038 4.823075 0.000000 7.269402 9.943585 10.920941 11.056984 6.330909 2.613954 0.000000 7.191296 10.931347 11.726868 11.684292 6.205390 4.047526 2.163236 0.000000 6.599456 9.874663 10.723306 10.764378 5.574559 2.851056 1.235059 1.240233 0.000000 3.392744 6.852335 7.197280 7.204798 1.374871 3.655714 4.967217 4.880403 4.203082 0.000000 4.662844 7.377827 8.239749 8.298355 3.691550 1.339428 2.847434 3.588794 2.506841 2.416363 0.000000 2.731731 4.915455 4.966208 4.954575 1.387473 5.070135 7.016647 7.215862 6.435658 2.385855 4.204365 0.000000 3.628975 6.339454 7.023795 7.073528 2.422615 2.402513 4.229290 4.706496 3.759402 1.388144 1.400129 2.804822 0.000000 5.338347 8.695966 9.427282 9.461191 4.137169 2.384575 2.317961 2.303547 1.440538 2.764049 1.421087 5.009574 2.417881 0.000000 4.014263 2.374310 2.377613 2.376059 4.153297 6.579434 8.966930 9.578567 8.642913 5.006085 6.176541 2.766824 4.894009 7.305911 0.000000 4.279358 8.246207 8.523170 8.509038 2.345942 4.171977 4.711582 4.069831 3.705235 1.399660 2.833454 3.629796 2.438605 2.419005 6.342762 0.000000 5.159075 9.055747 9.533040 9.533099 3.605651 3.664851 3.534401 2.701822 2.427280 2.383058 2.451337 4.766108 2.789065 1.402971 7.357771 1.375467 0.000000 1.750331 4.335650 4.765005 4.179044 2.420776 5.349660 7.490093 7.717708 6.944079 3.195640 4.661942 1.398135 3.352198 5.572487 2.397639 4.421896 5.456533 0.000000 4.026002 4.505913 4.142627 4.711353 2.389833 5.627803 7.619548 8.031772 7.166080 3.305277 4.892715 1.387915 3.551344 5.776336 2.403409 4.516352 5.608003 2.417150 0.000000 2.721990 3.087520 3.636165 2.830734 3.685731 6.119082 8.469968 8.914568 8.057331 4.467302 5.658286 2.414887 4.396179 6.726955 1.394908 5.757947 6.749559 1.387852 2.797255 0.000000 4.538279 3.318005 2.758274 3.566574 3.663668 6.365829 8.586918 9.190695 8.251866 4.546380 5.851582 2.404984 4.550563 6.898683 1.393137 5.831369 6.874039 2.787979 1.390265 2.428169 0.000000 5.251313 6.221535 7.555260 7.629804 5.088440 1.455936 3.975260 5.487354 4.303692 4.206085 2.419701 4.930756 2.819896 3.723933 5.823206 5.078316 4.867559 4.995897 5.342805 5.456722 5.778048 0.000000 5.206753 1.362215 1.350789 1.356149 5.654900 7.664280 10.156359 10.918975 9.934551 6.469983 7.436281 4.268032 6.232162 8.647299 1.501827 7.824040 8.796145 3.764051 3.784159 2.489729 2.512234 6.708951 0.000000 6.555040 7.003228 8.535689 8.614635 6.598416 2.382917 4.265661 6.085211 4.934335 5.678689 3.654110 6.407395 4.298313 4.750483 7.016197 6.444975 6.041008 6.379986 6.751214 6.692942 7.050219 1.510965 7.706999 0.000000 3.465077 5.300848 6.104233 6.181315 2.674264 2.666764 4.933047 5.673522 4.649896 2.140782 2.152329 2.482192 1.078615 3.403240 4.037309 3.408826 3.867430 2.846315 3.059411 3.634303 3.803642 2.483343 5.287272 3.986025 0.000000 4.593516 8.774694 8.843346 8.805637 2.549779 5.253451 5.652727 4.733872 4.576783 2.154787 3.914735 3.935212 3.410526 3.408358 6.701478 1.081583 2.150081 4.768560 4.797159 6.126551 6.148932 6.128902 8.202597 7.515607 4.289054 0.000000 6.011298 10.122453 10.549275 10.538296 4.477281 4.525497 3.798998 2.373689 2.603653 3.370989 3.421655 5.723211 3.869628 2.143988 8.374446 2.133717 1.080726 6.423092 6.559503 7.747662 7.862723 5.820163 9.828825 6.891859 4.948078 2.485670 0.000000 4.863427 5.368774 4.805531 5.659545 2.593270 5.782654 7.526101 7.906311 7.068258 3.382793 4.979667 2.131743 3.748048 5.716621 3.395143 4.405055 5.466687 3.389169 1.082510 3.879480 2.160773 5.669068 4.669625 7.067514 3.458236 4.617659 6.347317 0.000000 2.859882 3.097466 3.990905 2.596816 4.561594 6.623092 9.011598 9.455797 8.621841 5.256091 6.270793 3.395722 5.109618 7.349848 2.161816 6.500240 7.428020 2.144503 3.879584 1.082337 3.411651 5.869628 2.697811 6.978502 4.346246 6.878244 8.411624 4.961758 0.000000 5.619935 3.488261 2.434866 3.879870 4.533084 7.024879 9.208252 9.916951 8.945172 5.378114 6.580112 3.385063 5.346136 7.629939 2.155379 6.619064 7.631442 3.869635 2.145938 3.408568 1.081657 6.392050 2.727937 7.576556 4.597228 6.917719 8.602860 2.493146 4.307006 0.000000 5.402631 5.665480 6.827738 7.173727 4.839444 2.082610 4.519515 6.035124 4.818054 4.119628 2.727431 4.543654 2.782892 4.085456 5.263522 5.128030 5.096155 4.787895 4.688679 5.145912 5.053622 1.093011 6.123478 2.164289 2.231309 6.132633 6.092816 4.936070 5.694522 5.545813 0.000000 4.394355 5.695784 7.149358 6.943686 4.786941 2.082800 4.611506 5.825580 4.735077 4.049549 2.684115 4.512815 2.751868 3.999334 5.285375 5.024851 4.984318 4.303581 5.104939 4.723823 5.467231 1.093220 6.161707 2.167279 2.271654 6.023889 5.971027 5.619213 5.006255 6.204913 1.783342 0.000000 6.699228 7.700129 9.323475 9.196759 7.034295 2.643879 4.129519 5.843694 4.807695 6.036300 3.907399 6.944533 4.710019 4.817399 7.681300 6.668194 6.135800 6.802244 7.459967 7.187164 7.816381 2.157579 8.397488 1.092485 4.539240 7.736200 6.903246 7.823827 7.369512 8.429396 3.073153 2.507210 0.000000 7.395842 7.678076 9.079292 9.370668 7.066747 2.641590 4.024205 6.048726 4.885972 6.079956 3.934101 6.961905 4.725166 4.885385 7.665078 6.742205 6.222855 7.115601 7.179863 7.469205 7.531936 2.157354 8.369021 1.092482 4.516942 7.816931 7.004569 7.347139 7.851066 7.956524 2.504122 3.075149 1.778715 0.000000 6.792955 6.450662 8.124182 8.197454 7.055865 3.336527 5.356553 7.154855 6.000223 6.297697 4.512363 6.655141 4.917161 5.715466 6.819170 7.210711 6.946683 6.499058 6.894380 6.583053 6.975972 2.134707 7.308773 1.092962 4.387617 8.258707 7.849007 7.298962 6.777089 7.440529 2.496066 2.500633 1.773259 1.772847 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8113,-1.5995,2.2023;-4.5938,2.0249,.1367;-5.5436,.7227,-1.3195;-5.623,.2312,.7973;.0441,-2.1328,-.6219;2.7667,1.7939,.0341;5.3156,1.3628,-.3531;6.0124,-.6214,.154;5.1002,.1652,-.1414;1.2535,-1.4928,-.4877;2.6136,.4809,-.1818;-1.1307,-1.4041,-.5037;1.3552,-.1204,-.3053;3.7613,-.354,-.255;-3.5384,-.0553,-.3063;2.3817,-2.3184,-.5547;3.6231,-1.7391,-.4308;-1.6662,-1.1128,.7545;-1.8022,-1.0234,-1.6571;-2.8723,-.4342,.8593;-3.0122,-.3453,-1.5632;1.5968,2.6353,.2418;-4.8189,.7192,-.1796;2.1051,4.0283,.5319;.4626,.4831,-.2567;2.2648,-3.3829,-.7059;4.5141,-2.3484,-.4839;-1.3643,-1.2624,-2.6178;-3.2837,-.2099,1.8349;-3.5362,-.0482,-2.4616;.9839,2.6143,-.6629;1.0196,2.2341,1.0791;2.7249,4.0379,1.4315;2.6902,4.4122,-.307;1.2527,4.6935,.6917; 0.4070528 0.1039336 0.0932577 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= 1043 RedAO= T EigKep= 1.08D-06 NBF= 1043 NBsUse= 1038 1.00D-06 EigRej= 9.15D-07 NBFU= 1038 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1156 1152 1156 1156 1156 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1693.91352746241 -1693.95640531177 -0.042877849357 -1693.99932773636 -0.042922424585 -1694.00006186805 -0.000734131691 -1694.00013905441 -0.000077186359 -1694.00014352362 -0.000004469209 -1694.00014441067 -0.000000887054 -1694.00014443449 -0.000000023822 -1694.00014444987 -0.000000015374 -1694.00014445062 -0.000000000752 -1694.00014445078 -0.000000000164 -1694.00014445062 0.000000000166 -1694.00014445068 -0.000000000063 -1694.00014445078 -0.000000000102 -1694.00014445 14 1.687924063188e+03 -8.399387787179e+03 2.811057542440e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772026171 LenY= 3770616015 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. 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4.25804 4.26443 4.26963 4.28176 4.29045 4.30434 4.31052 4.31914 4.32594 4.33755 4.33891 4.35556 4.36608 4.36841 4.37014 4.38188 4.39160 4.40201 4.40557 4.43581 4.46475 4.47284 4.47743 4.49029 4.50358 4.51346 4.52793 4.53716 4.55222 4.57076 4.58090 4.59278 4.59932 4.60649 4.62165 4.62567 4.63598 4.64282 4.64542 4.65706 4.67169 4.68917 4.69290 4.69962 4.70795 4.71060 4.72332 4.73789 4.75237 4.75780 4.77500 4.78557 4.79235 4.80769 4.82695 4.84739 4.88405 4.89887 4.91321 4.92161 4.93175 4.93912 4.96020 4.97168 5.00548 5.02398 5.02639 5.06546 5.08451 5.08932 5.09632 5.13371 5.15527 5.16771 5.18578 5.18704 5.19767 5.20971 5.24322 5.27424 5.28724 5.30177 5.31276 5.33198 5.34222 5.35032 5.36397 5.39938 5.41958 5.42706 5.46043 5.47666 5.51304 5.53278 5.56423 5.57043 5.58693 5.61111 5.63186 5.63661 5.64251 5.66169 5.67846 5.71608 5.72378 5.75039 5.78269 5.79597 5.83576 5.85785 5.87969 5.89946 5.91294 5.92058 5.92516 5.98098 5.99180 6.02182 6.08627 6.11758 6.22770 6.31636 6.33191 6.36276 6.38112 6.38901 6.41246 6.46413 6.48635 6.51367 6.51648 6.52142 6.52927 6.57674 6.58241 6.59120 6.59442 6.60756 6.61261 6.61894 6.64723 6.67681 6.69934 6.71507 6.72953 6.73566 6.76245 6.77182 6.78045 6.82861 6.83573 6.84461 6.88850 6.89215 6.92332 7.00933 7.04166 7.09442 7.09769 7.12250 7.13269 7.14532 7.16123 7.16782 7.18554 7.20378 7.21931 7.23807 7.24667 7.26034 7.26513 7.27352 7.28519 7.30485 7.31567 7.33356 7.34822 7.35978 7.37180 7.39417 7.40272 7.42897 7.43126 7.44312 7.44725 7.45062 7.45976 7.47856 7.50803 7.52104 7.52440 7.54315 7.56457 7.58341 7.60409 7.61515 7.64904 7.65725 7.66976 7.68119 7.68889 7.71146 7.76980 7.78675 7.83960 7.84625 7.87410 7.89497 7.90437 7.92829 7.93801 7.96059 7.97096 7.98149 7.99265 8.05268 8.09302 8.09703 8.10571 8.12436 8.17204 8.22634 8.24504 8.27037 8.30362 8.32074 8.33279 8.34168 8.40449 8.41850 8.44351 8.48772 8.54304 8.61373 8.73815 8.98034 9.09114 9.11813 9.35975 9.37520 10.09290 10.35266 10.37768 10.74651 11.20434 11.28092 14.30360 14.31237 14.34635 14.35643 14.43099 14.45011 14.49997 14.54017 14.55862 14.57264 14.59743 14.61769 14.65421 14.83311 14.98649 15.02463 15.04762 15.10800 15.13311 15.41202 19.28226 19.28959 19.30643 19.33899 19.34730 19.35129 19.36294 19.36547 19.39322 19.44045 19.45508 19.45595 19.61487 19.84069 19.85690 23.97726 24.19117 24.27036 24.41205 24.52181 24.91718 24.92149 24.99053 25.00267 25.28961 25.35755 25.40675 25.44134 25.77685 25.78718 26.27851 27.10619 28.42648 36.09693 50.27878 50.29699 50.31075 50.48846 66.96007 67.02772 67.04384 216.11325 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 Cl F F F O O O O N C 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 -0.598862 -0.464072 -0.534905 -0.485849 -0.761311 -0.688014 -0.440903 -0.477702 -0.123052 0.552819 0.310442 -0.517203 -0.428638 0.488351 0.129663 -0.166915 0.265409 1.451585 -0.219032 -0.429392 -0.003086 0.135203 1.626654 -0.581672 0.226231 0.168547 0.179957 0.171732 0.171000 0.164978 0.192110 0.202064 0.160784 0.160586 0.162491 -0.00000 -8.1344 -0.7568 -2.1427 8.4459 -220.6764 -138.1262 -136.2331 -6.6857 1.9812 5.8812 -55.6645 26.8857 28.7788 -6.6857 1.9812 5.8812 -372.7825 34.1107 -7.9109 1.1501 -76.9488 -9.7789 -31.9097 8.5338 -0.6137 9.5183 -13236.6246 -2265.7876 -880.1021 -216.2425 -34.7001 -106.1008 15.5984 46.2768 -3.0572 -2147.7264 -1760.5032 -555.9466 59.7096 -0.3566 -9.7362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2023-03-20T00:00:00.000 0 Single Point oxyfluorfen CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1694.0001445 RMSD=1.445e-09 Dipole=-3.2044031,-0.5259046,-0.7046913 Quadrupole=-41.1598206,21.8658927,19.2939279,-5.3089579,3.4224446,4.3464666 PG=C01 [X(C15H11Cl1F3N1O4)] 0 -0.5364220052 -0.8899578268 2.5384862306 0 -4.4029944469 2.1163742935 -0.2403205499 0 -5.3475717022 0.5037888023 -1.3475045609 0 -5.3941554932 0.5063359987 0.8265504181 0 0.2951044544 -2.0407156101 -0.1027975577 0 2.9586703027 1.9692544069 -0.3987820982 0 5.5098286893 1.4963560618 -0.7161351592 0 6.2456929192 -0.3103854678 0.2186268045 0 5.3170241473 0.3756333643 -0.2342860267 0 1.4950069041 -1.370344052 -0.1360672912 0 2.8252060975 0.6395929916 -0.3079229002 0 -0.8903266067 -1.3204759387 -0.1357914585 0 1.5757610778 0.0087367929 -0.2722944413 0 3.9858170162 -0.1741529417 -0.2064955388 0 -3.3179010003 0.004684007 -0.2142027655 0 2.6361440951 -2.1738932236 -0.0304117272 0 3.8689277774 -1.564583704 -0.0603261048 0 -1.4160919493 -0.7576228546 1.0310621841 0 -1.5814374709 -1.2217386456 -1.3353430835 0 -2.6320992302 -0.0895753894 0.9968128151 0 -2.8015554086 -0.5567873743 -1.3799504941 0 1.7772886593 2.8197125637 -0.3703588384 0 -4.6096893481 0.7699528786 -0.2478144469 0 2.2653804814 4.2490462649 -0.4126300063 0 0.6737256873 0.5951497649 -0.3488578853 0 2.5354248149 -3.2464163114 0.0663921912 0 4.7693545846 -2.157711041 0.0131652787 0 -1.1507492031 -1.6672468939 -2.2229570155 0 -3.0359375717 0.3453939022 1.9018928333 0 -3.3408162045 -0.4793828562 -2.3143960473 0 1.154385742 2.584749764 -1.237224832 0 1.2166155497 2.6118326885 0.5448256428 0 2.8952961475 4.4717963685 0.451726943 0 2.8341856708 4.4397642869 -1.3256490242 0 1.4038188322 4.921345432 -0.395531979