Gaussian 16 GINC-BELVIS27 APULGAR Optimization fomesafen CONF2 gas EM64L-G16RevC.01 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 111 111 692 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H10ClF3N2O6S)] C1[X(C15H10ClF3N2O6S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 428.6835095999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;3;4;5;12;13;6;7;8;9;10;11;2;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7182,-3.4808,.7645;2.0732,2.6503,-.2827;-6.1448,.4098,-.0575;-4.9506,1.7134,1.1637;-5.0843,2.0543,-.9566;-.5197,-2.255,-.6305;3.0561,.3879,2.6926;1.5761,1.6332,-1.1812;1.3109,3.8373,.0193;5.0105,.3475,.4239;5.6292,-1.5951,-.2288;2.3629,1.9415,1.2212;4.7861,-.7875,.0599;2.4115,-.4364,.5803;.753,-1.864,-.4036;3.3962,-1.1812,-.0513;1.0867,-.8008,.424;2.6963,.6458,1.5786;-1.5644,-1.3971,-.4883;1.7481,-2.6137,-1.0229;3.071,-2.2781,-.8358;-3.8072,.218,-.2293;-2.7046,-1.8796,.1456;-1.5527,-.1067,-.9984;-3.8249,-1.0765,.2686;-2.6684,.7003,-.8605;3.6892,3.1416,-.8403;-5.0023,1.102,-.025;.3181,-.2391,.9377;1.476,-3.45,-1.6517;3.8492,-2.8519,-1.3176;2.4433,2.6124,1.9779;-.6716,.2772,-1.4965;-4.7011,-1.4755,.7605;-2.6358,1.7044,-1.2593;3.5592,3.6316,-1.804;4.1218,3.8411,-.1292;4.3256,2.2685,-.944; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890416/Gau-15872.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890416/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/fomesafen/gaussian/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 fomesafen CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 32 19 19 19 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 3 4 5 6 6 7 10 11 12 12 13 14 14 14 15 15 16 17 19 19 20 20 21 22 22 22 23 24 24 25 26 27 27 27 23 8 9 12 27 28 28 28 15 19 18 13 13 18 32 16 16 17 18 17 20 21 29 23 24 21 30 31 25 26 28 25 26 33 34 35 36 37 38 1.7167 1.4453 1.4426 1.6876 1.7787 1.3362 1.3377 1.3347 1.3506 1.3592 1.1988 1.2129 1.2026 1.3847 1.0144 1.4489 1.3868 1.3829 1.4996 1.388 1.3914 1.3872 1.0817 1.3909 1.3877 1.3776 1.0812 1.0802 1.3871 1.3885 1.5005 1.3839 1.3839 1.0825 1.0812 1.0808 1.0889 1.0872 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 8 8 9 9 12 15 2 2 18 10 10 11 16 16 17 6 6 17 13 13 14 14 14 15 7 7 12 6 6 23 15 15 21 16 16 20 25 25 26 1 1 19 19 19 26 22 22 23 22 22 24 2 2 2 36 36 37 3 3 3 4 4 5 2 2 2 2 2 2 6 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 12 27 12 27 27 19 18 32 32 11 16 16 17 18 18 17 20 20 14 21 21 15 29 29 12 14 14 23 24 24 21 30 30 20 31 31 26 28 28 19 25 25 26 33 33 23 34 34 24 35 35 36 37 38 37 38 38 4 5 22 5 22 22 121.8327 108.5096 108.1755 104.4651 108.5644 103.8534 121.5958 131.6277 113.6113 114.0295 124.8063 117.0497 118.1366 119.1575 123.771 116.5756 123.2658 116.3067 120.4058 120.0179 118.8895 121.0493 119.9734 119.3521 120.6654 120.889 121.3586 117.2383 117.3111 122.8178 119.802 119.6796 119.7135 120.6056 119.6384 120.2237 120.1207 119.8592 119.3866 120.7002 119.6244 120.1855 120.1886 119.9276 120.3839 119.6861 119.9539 121.2057 118.8395 120.2605 121.0056 118.7322 107.0556 109.5215 109.9026 109.6844 110.3318 110.2859 106.9461 107.4632 111.8731 107.2451 111.0675 111.9741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 8 8 9 9 27 27 8 8 8 9 9 9 12 12 12 19 19 15 15 2 2 32 32 10 10 11 11 17 17 18 18 16 16 18 18 16 16 17 17 6 6 20 20 6 6 17 17 13 13 14 14 6 6 24 24 6 6 23 23 15 15 30 30 26 26 28 28 25 25 28 28 25 25 25 26 26 26 1 1 19 19 19 19 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 12 12 12 12 12 12 27 27 27 27 27 27 27 27 27 15 15 19 19 18 18 18 18 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 28 28 28 28 28 28 25 25 25 25 26 26 26 26 18 32 18 32 18 32 36 37 38 36 37 38 36 37 38 17 20 23 24 7 14 7 14 14 21 14 21 13 21 13 21 15 29 15 29 7 12 7 12 14 29 14 29 21 30 21 30 20 31 20 31 1 25 1 25 26 33 26 33 16 31 16 31 23 34 23 34 24 35 24 35 3 4 5 3 4 5 22 34 22 34 22 35 22 35 27.955 -162.6171 159.3148 -31.2573 -86.9655 82.4623 66.2334 -174.9117 -53.6079 -67.8634 50.9916 172.2954 -178.609 -59.7541 61.5498 24.442 -157.2529 -137.2706 45.762 168.6908 -19.4246 -0.7025 171.1821 -17.5105 160.1213 163.4249 -18.9433 177.7559 0.1762 -10.6088 171.8115 -2.8053 178.2849 -175.0344 6.0558 -74.0799 114.076 97.7538 -74.0903 -178.2892 0.6061 3.4726 -177.6321 -179.8176 0.5899 -1.4608 178.9467 -175.7857 2.706 1.8208 -179.6876 2.4743 -177.0859 179.5373 -0.0229 177.6818 -2.8975 0.7872 -179.7922 -1.1661 -179.6593 178.4226 -0.0706 0.5648 -179.768 -176.7799 2.8873 0.2009 179.7175 177.5102 -2.9733 -34.2381 85.1832 -154.9479 148.4401 -92.1387 27.7303 179.789 0.1139 -0.6533 179.6716 -0.8775 179.5951 179.6978 0.1704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 720 A 692 A 1119 720 3096.7841853678 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 692 RedAO= T EigKep= 1.11D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.05D-07 NBFU= 689 Berny optimization. local minimum Step number 23 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00180 0.00243 0.01109 0.01214 0.01395 0.01668 0.01832 0.01984 0.02036 0.02203 0.02235 0.02253 0.02256 0.02260 0.02271 0.02275 0.02283 0.02284 0.02286 0.02299 0.02321 0.02381 0.02441 0.03677 0.04171 0.04977 0.06231 0.06472 0.07799 0.09117 0.09768 0.10672 0.10807 0.12780 0.14646 0.15022 0.15307 0.15973 0.15991 0.15998 0.16001 0.16069 0.16091 0.16240 0.16320 0.17896 0.20644 0.22378 0.22524 0.23212 0.23639 0.23787 0.24311 0.24316 0.24579 0.24588 0.24885 0.24988 0.25001 0.25050 0.25104 0.25232 0.25990 0.27256 0.27408 0.30675 0.31366 0.32038 0.32688 0.33790 0.34631 0.34970 0.35153 0.35658 0.35842 0.35848 0.35887 0.35902 0.35980 0.36166 0.39132 0.39627 0.43131 0.43563 0.43899 0.45142 0.45310 0.45895 0.47238 0.47618 0.47916 0.47949 0.48341 0.48679 0.48884 0.50340 0.53359 0.54783 0.57517 0.57842 0.57969 0.63212 0.90568 0.98300 0.98756 1.02342 1.08396 -5.10314998e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.29848 2.75489 2.74897 3.24109 3.39692 2.55427 2.56467 2.55382 2.58261 2.60261 2.28091 2.32943 2.30684 2.64100 1.91986 2.76894 2.63723 2.62220 2.84652 2.63449 2.63887 2.63302 2.04301 2.64322 2.63711 2.61649 2.04486 2.04366 2.63053 2.63551 2.84314 2.62754 2.62316 2.04562 2.04373 2.04508 2.06007 2.05766 2.05513 2.12287 1.88390 1.89654 1.81629 1.90095 1.81899 2.11020 2.29165 1.96694 1.98848 2.17331 2.04355 2.06599 2.07429 2.16051 2.04405 2.14203 2.03183 2.10890 2.09721 2.06568 2.11867 2.09262 2.08979 2.10019 2.10274 2.12864 2.04305 2.05300 2.13331 2.09499 2.08386 2.07973 2.11935 2.08579 2.08080 2.11602 2.10361 2.08751 2.09102 2.09737 2.09071 2.09510 2.09261 2.09371 2.09661 2.08767 2.10808 2.08743 2.09228 2.10016 2.09068 1.84869 1.88465 1.89433 1.93551 1.95301 1.94342 1.86214 1.87467 1.95830 1.86158 1.94714 1.95429 0.61516 -2.83500 2.89277 -0.55740 -1.39907 1.43395 1.13442 -3.07440 -0.96546 -1.21307 0.86130 2.97024 3.13974 -1.06907 1.03987 0.51623 -2.65673 -2.46839 0.73911 2.84593 -0.43462 0.01588 3.01852 -0.37707 2.70428 2.79109 -0.41075 3.06373 -0.01576 -0.18085 3.02285 -0.04119 3.13711 -3.08664 0.09165 -1.26381 2.01896 1.77645 -1.22398 -3.10403 0.00064 0.07028 -3.10823 3.13101 0.01294 -0.04132 3.12379 -3.03615 0.06945 0.04443 -3.13315 0.06122 -3.07984 3.13842 -0.00265 3.08763 -0.07811 0.01349 3.13094 -0.01560 -3.12045 3.10192 -0.00293 0.00201 -3.13832 -3.09025 0.05261 0.00883 3.13874 3.10099 -0.05229 -0.48883 1.59965 -2.59850 2.70174 -1.49297 0.59207 3.13705 -0.00579 -0.00507 3.13528 -0.01653 3.13669 -3.13393 0.01928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 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0.00001 0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00017 0.00035 0.00019 0.00037 0.00020 0.00038 -0.00037 -0.00036 -0.00038 -0.00035 -0.00034 -0.00036 -0.00036 -0.00036 -0.00037 -0.00043 -0.00044 0.00027 0.00028 0.00013 0.00012 -0.00005 -0.00006 -0.00005 -0.00007 -0.00008 -0.00010 -0.00005 -0.00003 -0.00017 -0.00015 0.00003 -0.00002 0.00015 0.00010 0.00027 0.00027 0.00015 0.00015 -0.00002 0.00003 -0.00000 0.00005 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00004 -0.00000 0.00002 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00005 -0.00001 -0.00004 0.00003 0.00001 0.00003 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00004 0.00002 0.00003 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00003 3.29849 2.75489 2.74897 3.24108 3.39694 2.55428 2.56467 2.55383 2.58264 2.60261 2.28095 2.32942 2.30685 2.64096 1.91985 2.76895 2.63726 2.62220 2.84652 2.63450 2.63887 2.63303 2.04301 2.64324 2.63712 2.61651 2.04486 2.04366 2.63054 2.63552 2.84315 2.62755 2.62317 2.04562 2.04373 2.04509 2.06007 2.05766 2.05514 2.12287 1.88392 1.89651 1.81630 1.90096 1.81899 2.11021 2.29165 1.96696 1.98850 2.17330 2.04356 2.06600 2.07430 2.16046 2.04408 2.14204 2.03182 2.10889 2.09722 2.06570 2.11865 2.09262 2.08978 2.10019 2.10275 2.12857 2.04311 2.05303 2.13329 2.09499 2.08386 2.07973 2.11935 2.08580 2.08080 2.11601 2.10360 2.08751 2.09102 2.09738 2.09070 2.09510 2.09261 2.09372 2.09660 2.08767 2.10807 2.08744 2.09229 2.10016 2.09068 1.84870 1.88461 1.89432 1.93553 1.95302 1.94343 1.86216 1.87468 1.95830 1.86159 1.94713 1.95428 0.61534 -2.83465 2.89296 -0.55703 -1.39887 1.43433 1.13405 -3.07476 -0.96584 -1.21342 0.86096 2.96988 3.13938 -1.06943 1.03950 0.51580 -2.65717 -2.46813 0.73939 2.84606 -0.43450 0.01583 3.01846 -0.37712 2.70421 2.79101 -0.41084 3.06369 -0.01578 -0.18102 3.02270 -0.04116 3.13709 -3.08649 0.09176 -1.26353 2.01923 1.77659 -1.22383 -3.10405 0.00067 0.07028 -3.10819 3.13099 0.01292 -0.04135 3.12376 -3.03613 0.06949 0.04443 -3.13313 0.06125 -3.07982 3.13843 -0.00264 3.08761 -0.07816 0.01348 3.13089 -0.01556 -3.12044 3.10196 -0.00292 0.00200 -3.13833 -3.09025 0.05261 0.00884 3.13875 3.10099 -0.05229 -0.48881 1.59969 -2.59848 2.70176 -1.49292 0.59209 3.13704 -0.00580 -0.00508 3.13527 -0.01653 3.13668 -3.13390 0.01931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000003 0.001125 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.941725e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 3 4 5 6 6 7 10 11 12 12 13 14 14 14 15 15 16 17 19 19 20 20 21 22 22 22 23 24 24 25 26 27 27 27 23 8 9 12 27 28 28 28 15 19 18 13 13 18 32 16 16 17 18 17 20 21 29 23 24 21 30 31 25 26 28 25 26 33 34 35 36 37 38 1.7455 1.4578 1.4547 1.7151 1.7976 1.3517 1.3572 1.3514 1.3667 1.3772 1.207 1.2327 1.2207 1.3976 1.0159 1.4653 1.3956 1.3876 1.5063 1.3941 1.3964 1.3933 1.0811 1.3987 1.3955 1.3846 1.0821 1.0815 1.392 1.3947 1.5045 1.3904 1.3881 1.0825 1.0815 1.0822 1.0901 1.0889 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 8 8 9 9 12 15 2 2 18 10 10 11 16 16 17 6 6 17 13 13 14 14 14 15 7 7 12 6 6 23 15 15 21 16 16 20 25 25 26 1 1 19 19 19 26 22 22 23 22 22 24 2 2 2 36 36 37 3 3 3 4 4 5 2 2 2 2 2 2 6 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 12 27 12 27 27 19 18 32 32 11 16 16 17 18 18 17 20 20 14 21 21 15 29 29 12 14 14 23 24 24 21 30 30 20 31 31 26 28 28 19 25 25 26 33 33 23 34 34 24 35 35 36 37 38 37 38 38 4 5 22 5 22 22 121.6314 107.9395 108.6639 104.0658 108.9164 104.2203 120.9054 131.302 112.6975 113.9315 124.5214 117.087 118.3724 118.8478 123.788 117.1157 122.729 116.4154 120.8308 120.1614 118.355 121.3909 119.8983 119.7363 120.3318 120.4784 121.9622 117.0584 117.6281 122.2299 120.0343 119.3963 119.1597 121.4298 119.5068 119.2212 121.239 120.5279 119.6055 119.8064 120.1705 119.7891 120.0403 119.8977 119.9609 120.1269 119.6149 120.784 119.601 119.8787 120.3306 119.7874 105.9223 107.9824 108.5369 110.8967 111.8994 111.35 106.6927 107.4107 112.2023 106.6609 111.5626 111.9727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 9 9 27 27 8 8 8 9 9 9 12 12 12 19 19 15 15 2 2 32 32 10 10 11 11 17 17 18 18 16 16 18 18 16 16 17 17 6 6 20 20 6 6 17 17 13 13 14 14 6 6 24 24 6 6 23 23 15 15 30 30 26 26 28 28 25 25 28 28 25 25 25 26 26 26 1 1 19 19 19 19 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 12 12 12 12 12 12 27 27 27 27 27 27 27 27 27 15 15 19 19 18 18 18 18 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 28 28 28 28 28 28 25 25 25 25 26 26 26 18 32 18 32 18 32 36 37 38 36 37 38 36 37 38 17 20 23 24 7 14 7 14 14 21 14 21 13 21 13 21 15 29 15 29 7 12 7 12 14 29 14 29 21 30 21 30 20 31 20 31 1 25 1 25 26 33 26 33 16 31 16 31 23 34 23 34 24 35 24 35 3 4 5 3 4 5 22 34 22 34 22 35 22 35.2463 -162.4337 165.7432 -31.9367 -80.1608 82.1592 64.9972 -176.1501 -55.3168 -69.5038 49.3489 170.1822 179.894 -61.2533 59.58 29.5779 -152.2196 -141.4285 42.3477 163.0597 -24.9019 0.9101 172.9484 -21.6046 154.944 159.9174 -23.534 175.539 -0.9028 -10.3618 173.1965 -2.3598 179.7429 -176.8514 5.2513 -72.4108 115.6777 101.7829 -70.1287 -177.8479 0.0367 4.0269 -178.0885 179.3934 0.7412 -2.3676 178.9802 -173.9584 3.9793 2.5458 -179.5165 3.5078 -176.462 179.8181 -0.1517 176.9083 -4.4753 0.7729 179.3894 -0.8936 -178.7885 177.7271 -0.1679 0.1151 -179.8127 -177.0582 3.014 0.5061 179.8364 177.6737 -2.996 -28.0081 91.6532 -148.8832 154.798 -85.5407 33.9229 179.7396 -0.3318 -0.2905 179.6381 -0.9471 179.719 -179.5612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0489705574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.6835095999998 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0.2382569 0.0910748 0.0724534 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= 709 709 709 709 709 MxSgAt= 38 MxSgA2= 38. 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= 692 RedAO= T EigKep= 1.20D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.79D-07 NBFU= 689 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= 709 709 709 709 709 MxSgAt= 38 MxSgA2= 38. 1 -3.56076298e-01 -2.35481253e-02 -1.06661650e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 16 9 9 9 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001198252 -0.013428353 0.005929182 0.008426439 0.002892406 -0.003109174 -0.012941314 -0.007937145 -0.000081315 0.000107984 0.008307141 0.014648137 -0.000638800 0.010933417 -0.010015453 -0.000413152 -0.009871139 -0.004487245 0.004436152 -0.001953916 0.014680264 -0.006707042 -0.010234318 -0.007961918 -0.008533711 0.011921546 0.003227504 0.006227196 0.028533932 0.007157810 0.022017682 -0.019895630 -0.007062119 -0.001596025 0.003283628 0.006751219 -0.015184760 -0.004306700 -0.000844143 -0.001649811 -0.000740173 0.003181567 0.005956263 0.001788984 -0.000014950 -0.004138237 -0.001693910 -0.001297333 -0.003609089 0.003061088 0.003493109 -0.001650044 -0.003781859 -0.008793316 -0.003607129 0.005199982 0.001190513 0.000141010 -0.004653603 -0.002865996 0.001918899 -0.004217176 -0.003355109 0.000816093 -0.001441324 -0.000838461 -0.001738601 0.004752340 -0.002022031 0.003256939 0.003109806 -0.003535018 -0.005134477 -0.001455755 0.003084691 0.001451875 0.005584053 -0.002472157 0.009199122 0.003127232 -0.003695151 0.009525312 -0.007714938 -0.003550979 -0.000158391 -0.000308320 -0.000757292 -0.001581129 -0.000206896 -0.000321922 0.001940402 0.000857550 0.000393567 0.000051505 0.001197444 0.000476652 0.001446918 -0.000541812 0.000482374 -0.001152762 0.000754549 -0.000026015 -0.001777186 0.001243876 0.000022970 -0.002129504 0.000347922 -0.001008892 -0.001080626 0.000751186 0.002223499 -0.000299750 -0.003265113 0.001172930 0.028533932 0.006450427 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2296.73835485201 -2296.73835836421 -0.000003512208 -2296.73835817988 0.000000184333 -2296.73835844236 -0.000000262473 -2296.73835844517 -0.000000002814 -2296.73835844687 -0.000000001701 -2296.73835844690 -0.000000000029 -2296.73835844673 0.000000000169 -2296.73835844690 -0.000000000166 -2296.73835844713 -0.000000000234 -2296.73835845 10 2.290172038194e+03 -1.157901664039e+04 3.909605630288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773817828 LenY= 3773298708 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) PT252401.700S 2023-03-18T01:04:57.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl S F F F O O O O O O N 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 0.422559 0.457104 -0.098720 -0.051514 -0.104542 0.098743 -0.157368 -0.158814 -0.050633 0.011069 0.067745 -0.506714 -0.327459 0.681003 -1.378171 -0.453198 0.477215 0.094199 -1.718316 0.029453 0.195426 -1.063459 0.840102 -0.126718 0.322172 0.268587 -0.706072 0.908800 0.169319 0.146076 0.167926 0.361246 0.185534 0.161231 0.151690 0.225185 0.218482 0.240831 -0.00000 -101.57855 -89.10899 -24.72710 -24.72625 -24.72154 -19.21562 -19.18812 -19.18638 -19.15986 -19.15567 -19.14706 -14.58212 -14.39719 -10.44560 -10.33801 -10.29507 -10.28803 -10.27222 -10.27050 -10.25148 -10.24017 -10.23513 -10.23155 -10.22973 -10.22584 -10.22555 -10.22060 -10.21751 -9.49305 -8.17034 -7.25793 -7.24784 -7.24725 -6.13391 -6.13252 -6.13078 -1.33138 -1.26497 -1.24561 -1.24009 -1.16486 -1.13887 -1.10104 -1.09059 -1.05470 -0.96421 -0.93542 -0.92465 -0.87943 -0.84831 -0.82655 -0.81318 -0.80935 -0.77951 -0.75381 -0.72662 -0.70576 -0.68849 -0.67123 -0.65765 -0.64787 -0.62455 -0.60993 -0.60932 -0.59789 -0.59202 -0.58924 -0.57475 -0.57055 -0.55610 -0.54013 -0.53360 -0.52975 -0.52474 -0.50603 -0.49673 -0.49416 -0.48986 -0.48626 -0.48442 -0.48165 -0.47395 -0.47066 -0.46679 -0.46520 -0.45911 -0.45526 -0.45198 -0.44342 -0.44236 -0.42815 -0.42521 -0.41345 -0.40566 -0.40059 -0.39546 -0.38448 -0.36831 -0.36616 -0.35647 -0.35069 -0.34719 -0.34636 -0.33990 -0.33538 -0.33148 -0.31842 -0.30901 -0.29878 -0.28720 -0.27110 -0.12363 -0.07462 -0.06331 -0.05544 -0.04615 -0.02957 -0.02106 -0.01175 -0.00340 0.00190 0.00615 0.01193 0.01905 0.02187 0.02339 0.02671 0.02982 0.03451 0.03927 0.04257 0.04497 0.04978 0.05267 0.05588 0.05973 0.06264 0.06701 0.06752 0.07408 0.07634 0.08048 0.08352 0.08666 0.09132 0.09278 0.09571 0.09967 0.10183 0.10430 0.10658 0.10912 0.11065 0.11400 0.11812 0.12022 0.12191 0.12423 0.12586 0.13034 0.13185 0.13962 0.14368 0.14730 0.14833 0.15374 0.15520 0.15856 0.16052 0.16198 0.16569 0.16758 0.16910 0.17282 0.17555 0.17946 0.18158 0.18386 0.18885 0.19381 0.19596 0.19683 0.19717 0.19972 0.20324 0.20446 0.20927 0.21331 0.21810 0.21852 0.22176 0.22646 0.22748 0.22843 0.23207 0.23331 0.23764 0.24031 0.24133 0.24569 0.24872 0.25209 0.25396 0.25979 0.26444 0.26494 0.26788 0.26950 0.27140 0.27741 0.27873 0.28172 0.28486 0.28710 0.29025 0.29328 0.29577 0.29633 0.30049 0.30684 0.31299 0.31345 0.31681 0.31771 0.32202 0.32473 0.32843 0.33052 0.33353 0.33477 0.34096 0.34256 0.34448 0.35046 0.35377 0.35807 0.35901 0.36524 0.36912 0.37037 0.37659 0.37735 0.38164 0.38788 0.38966 0.39182 0.39504 0.39975 0.40317 0.40534 0.41021 0.41371 0.41917 0.42162 0.43118 0.43827 0.44213 0.44520 0.45177 0.45497 0.46028 0.46541 0.46819 0.47096 0.47543 0.48425 0.48813 0.49111 0.50221 0.50534 0.51186 0.51741 0.52560 0.52887 0.53296 0.53591 0.54571 0.54977 0.55687 0.56016 0.56900 0.57425 0.58575 0.59240 0.59844 0.60347 0.60781 0.61133 0.61701 0.62589 0.63495 0.63660 0.64376 0.64804 0.65498 0.65929 0.66556 0.66861 0.67208 0.67888 0.68605 0.68929 0.69405 0.70474 0.70880 0.70989 0.71140 0.71532 0.72284 0.72841 0.73551 0.74911 0.75228 0.75828 0.76369 0.76682 0.77951 0.78909 0.79447 0.80433 0.81986 0.83136 0.83758 0.84472 0.85123 0.85666 0.86551 0.86843 0.87374 0.88072 0.88224 0.88783 0.89182 0.89974 0.91182 0.91471 0.92017 0.92599 0.93251 0.93291 0.93956 0.94647 0.95388 0.95969 0.97532 0.97842 0.99009 0.99809 1.00525 1.00658 1.02142 1.02697 1.02940 1.03711 1.04676 1.05688 1.05862 1.06667 1.07115 1.07460 1.08725 1.09553 1.09786 1.10591 1.11492 1.12407 1.13105 1.13899 1.14969 1.15932 1.17052 1.17658 1.18104 1.18479 1.19391 1.20062 1.20395 1.22071 1.22784 1.23065 1.23987 1.24610 1.24942 1.25519 1.26080 1.27759 1.29426 1.30372 1.31875 1.32407 1.32927 1.33162 1.34787 1.35567 1.36362 1.37911 1.38945 1.40411 1.41081 1.42221 1.42778 1.42970 1.43272 1.44201 1.45970 1.47088 1.47383 1.47730 1.48532 1.49880 1.50114 1.50202 1.51532 1.51686 1.52398 1.53924 1.54781 1.55314 1.55558 1.55780 1.56678 1.57662 1.58500 1.59617 1.60279 1.61952 1.62597 1.64120 1.64511 1.67002 1.67467 1.67909 1.68333 1.69190 1.69452 1.70136 1.70905 1.71902 1.73015 1.73403 1.74898 1.76124 1.76900 1.78339 1.79379 1.80170 1.80635 1.82178 1.82913 1.84440 1.84872 1.85920 1.86098 1.87973 1.88592 1.90165 1.90899 1.91253 1.92040 1.92621 1.93938 1.94784 1.95538 1.96528 1.96694 1.97290 1.97991 1.98638 2.00885 2.02185 2.02780 2.03206 2.04450 2.05902 2.07729 2.08358 2.10409 2.12525 2.13752 2.14772 2.15615 2.16783 2.16943 2.18012 2.19529 2.20618 2.21162 2.24567 2.27313 2.28435 2.30039 2.31075 2.31620 2.33184 2.35312 2.38926 2.39977 2.41635 2.42829 2.44341 2.45137 2.46489 2.48683 2.49171 2.49964 2.53002 2.54422 2.54605 2.57019 2.57975 2.58443 2.60541 2.61348 2.62654 2.63577 2.65145 2.66274 2.68223 2.69992 2.71144 2.72081 2.72564 2.73423 2.74359 2.75806 2.77002 2.77224 2.77612 2.79210 2.80118 2.80287 2.81065 2.82060 2.82523 2.83000 2.83242 2.84225 2.85032 2.86007 2.86925 2.87228 2.87879 2.88543 2.90453 2.91411 2.92924 2.93596 2.94657 2.95659 2.96806 2.97847 2.99343 2.99697 3.02118 3.04190 3.05947 3.07468 3.07892 3.08330 3.10878 3.12271 3.15289 3.16863 3.17688 3.18754 3.19934 3.22998 3.26034 3.26570 3.30595 3.33005 3.33748 3.34634 3.35712 3.38387 3.40252 3.40895 3.45806 3.48351 3.49417 3.51411 3.53414 3.54641 3.57107 3.58558 3.61681 3.62753 3.64796 3.66859 3.70089 3.70672 3.72432 3.73898 3.74621 3.75408 3.75953 3.76641 3.77096 3.78162 3.83466 3.83787 3.85244 3.90129 3.91175 3.91904 3.93820 3.94723 4.04090 4.05794 4.09865 4.11860 4.13816 4.15269 4.16450 4.18313 4.19181 4.22472 4.34514 4.52685 4.68305 4.71425 4.78392 4.80850 4.81853 4.90264 4.92737 5.00502 5.01713 5.04479 5.06726 5.07676 5.09085 5.09783 5.11431 5.12746 5.16802 5.19340 5.21477 5.30587 5.40934 5.70887 5.75196 5.88601 6.23884 6.32077 6.33351 6.35879 6.38107 6.38463 6.40682 6.45798 6.72670 6.73702 8.15641 9.79312 17.31745 17.35375 17.49946 23.45197 23.54936 23.57607 23.81498 23.87991 23.89358 23.89587 23.91139 23.92889 23.99767 24.00497 24.05491 24.07751 24.14055 24.14719 25.86880 26.20587 26.69433 35.39639 35.51278 49.85367 49.88136 49.89232 49.95155 49.97294 49.99988 66.74584 66.75863 66.80807 189.27696 215.79051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl S F F F O O O O O O N 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 0.439760 0.423117 -0.113075 -0.059162 -0.097625 0.094605 -0.151544 -0.169625 -0.059086 0.002488 0.068460 -0.495839 -0.307134 0.680209 -1.270147 -0.412735 0.489731 0.002631 -1.753216 0.026488 0.170208 -1.070195 0.822942 -0.047366 0.142030 0.385384 -0.670620 0.870443 0.169750 0.149508 0.170786 0.357600 0.197771 0.165084 0.155368 0.225579 0.221289 0.246143 -0.00000 -4.32401365e-01 7.93594364e-02 -1.07931384e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0991 0.2017 -2.7433 2.9622 -199.7783 -172.3711 -175.1947 18.4254 10.4689 -2.6131 -17.3302 10.0769 7.2533 18.4254 10.4689 -2.6131 108.6028 -13.2228 -17.7113 -51.9721 -55.6700 -28.7193 19.6586 -19.8079 -17.9858 10.0743 -13051.7761 -4327.1702 -1038.5872 490.4343 149.8532 -4.1492 -4.2909 95.5937 -22.3067 -2545.1890 -2143.3994 -794.5767 33.0517 45.1595 2.7767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2296.7383584 4.023E-9 6.524E-6 -13.8830454,8.9836912,4.8993542,12.2901868,-8.6487771,1.7467386 C01 [X(C15H10Cl1F3N2O6S1)] 0.4631946 -0.0805696 -1.0663707 -0.000001031 -0.000003562 0.000002388 -0.000004790 0.000000678 0.000005469 0.000000475 -0.000003104 0.000000111 0.000002285 -0.000001729 -0.000001218 0.000001732 0.000000287 -0.000002156 -0.000005601 -0.000001606 -0.000013452 0.000011593 -0.000010272 0.000023707 -0.000001388 -0.000000927 -0.000002443 -0.000000128 0.000001497 -0.000002445 0.000000915 -0.000004853 -0.000001090 0.000001758 0.000002307 0.000002375 0.000006508 -0.000015867 0.000009402 -0.000002959 0.000006048 -0.000004079 -0.000011229 0.000001520 0.000007215 0.000009685 0.000000422 0.000002926 0.000018368 -0.000001844 0.000000890 -0.000000490 0.000005137 -0.000003414 -0.000011824 0.000026702 -0.000035244 -0.000000115 -0.000004203 0.000007245 -0.000007666 -0.000004112 0.000001425 0.000001291 0.000003912 -0.000000910 -0.000002400 -0.000000007 0.000000689 0.000001505 0.000000015 0.000001089 0.000004072 0.000000858 -0.000003889 -0.000003475 -0.000000206 0.000001298 0.000002197 -0.000002274 0.000000765 0.000004403 -0.000000285 -0.000008627 -0.000008127 0.000002778 0.000006139 0.000000460 -0.000001045 0.000001543 0.000001245 -0.000000618 0.000000366 -0.000000023 -0.000000829 0.000000349 -0.000003151 0.000000586 -0.000000328 -0.000000783 0.000002590 0.000000936 0.000000102 -0.000000843 0.000000540 0.000000144 0.000000307 -0.000000582 -0.000001162 0.000001541 0.000000262 -0.000001618 0.000000660 0.000001760 -0.000000776 0.000000340 0.000000987 428.6835095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;3;4;5;12;13;6;7;8;9;10;11;2;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8092,-3.5089,.8202;1.9571,2.6525,-.1933;-6.1239,.4682,-.099;-4.8793,1.8965,.9658;-5.0421,2.0073,-1.1978;-.4999,-2.3224,-.538;3.2169,.3897,2.717;1.3903,1.6376,-1.073;1.2168,3.8529,.1631;5.0223,.4643,.2603;5.6977,-1.5151,-.3238;2.3013,1.9118,1.3148;4.8218,-.716,-.0333;2.4474,-.4666,.6372;.7889,-1.9132,-.3396;3.4284,-1.1683,-.0648;1.1233,-.8626,.5137;2.7476,.6255,1.6303;-1.548,-1.4354,-.4317;1.7794,-2.6316,-1.0125;3.1056,-2.2617,-.8657;-3.7722,.2242,-.2927;-2.7285,-1.8943,.1619;-1.4878,-.1454,-.9605;-3.8423,-1.0647,.2285;-2.596,.6869,-.8821;3.5694,3.1295,-.8292;-4.9552,1.1444,-.1614;.3521,-.3318,1.0544;1.4904,-3.4527,-1.6554;3.8949,-2.7849,-1.3881;2.4276,2.587,2.0634;-.5706,.2121,-1.4108;-4.7532,-1.4288,.6838;-2.5458,1.6886,-1.2888;3.3825,3.6037,-1.7928;4.0118,3.8356,-.1282;4.1802,2.2352,-.9288; Gaussian 16 GINC-BELVIS27 APULGAR Optimization fomesafen CONF2 gas EM64L-G16RevC.01 108 C1[X(C15H10ClF3N2O6S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.6835095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;3;4;5;12;13;6;7;8;9;10;11;2;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8092,-3.5089,.8202;1.9571,2.6525,-.1933;-6.1239,.4682,-.099;-4.8793,1.8965,.9658;-5.0421,2.0073,-1.1978;-.4999,-2.3224,-.538;3.2169,.3897,2.717;1.3903,1.6376,-1.073;1.2168,3.8529,.1631;5.0223,.4643,.2603;5.6977,-1.5151,-.3238;2.3013,1.9118,1.3148;4.8218,-.716,-.0333;2.4474,-.4666,.6372;.7889,-1.9132,-.3396;3.4284,-1.1683,-.0648;1.1233,-.8626,.5137;2.7476,.6255,1.6303;-1.548,-1.4354,-.4317;1.7794,-2.6316,-1.0125;3.1056,-2.2617,-.8657;-3.7722,.2242,-.2927;-2.7285,-1.8943,.1619;-1.4878,-.1454,-.9605;-3.8423,-1.0647,.2285;-2.596,.6869,-.8821;3.5694,3.1295,-.8292;-4.9552,1.1444,-.1614;.3521,-.3318,1.0544;1.4904,-3.4527,-1.6554;3.8949,-2.7849,-1.3881;2.4276,2.587,2.0634;-.5706,.2121,-1.4108;-4.7532,-1.4288,.6838;-2.5458,1.6886,-1.2888;3.3825,3.6037,-1.7928;4.0118,3.8356,-.1282;4.1802,2.2352,-.9288; Optimization fomesafen CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 32 19 19 19 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/fomesafen/gaussian/gas/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 3 4 5 6 6 7 10 11 12 12 13 14 14 14 15 15 16 17 19 19 20 20 21 22 22 22 23 24 24 25 26 27 27 27 23 8 9 12 27 28 28 28 15 19 18 13 13 18 32 16 16 17 18 17 20 21 29 23 24 21 30 31 25 26 28 25 26 33 34 35 36 37 38 1.7455 1.4578 1.4547 1.7151 1.7976 1.3517 1.3572 1.3514 1.3667 1.3772 1.207 1.2327 1.2207 1.3976 1.0159 1.4653 1.3956 1.3876 1.5063 1.3941 1.3964 1.3933 1.0811 1.3987 1.3955 1.3846 1.0821 1.0815 1.392 1.3947 1.5045 1.3904 1.3881 1.0825 1.0815 1.0822 1.0901 1.0889 1.0875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 8 8 8 9 9 12 15 2 2 18 10 10 11 16 16 17 6 6 17 13 13 14 14 14 15 7 7 12 6 6 23 15 15 21 16 16 20 25 25 26 1 1 19 19 19 26 22 22 23 22 22 24 2 2 2 36 36 37 3 3 3 4 4 5 2 2 2 2 2 2 6 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 12 27 12 27 27 19 18 32 32 11 16 16 17 18 18 17 20 20 14 21 21 15 29 29 12 14 14 23 24 24 21 30 30 20 31 31 26 28 28 19 25 25 26 33 33 23 34 34 24 35 35 36 37 38 37 38 38 4 5 22 5 22 22 121.6314 107.9395 108.6639 104.0658 108.9164 104.2203 120.9054 131.302 112.6975 113.9315 124.5214 117.087 118.3724 118.8478 123.788 117.1157 122.729 116.4154 120.8308 120.1614 118.355 121.3909 119.8983 119.7363 120.3318 120.4784 121.9622 117.0584 117.6281 122.2299 120.0343 119.3963 119.1597 121.4298 119.5068 119.2212 121.239 120.5279 119.6055 119.8064 120.1705 119.7891 120.0403 119.8977 119.9609 120.1269 119.6149 120.784 119.601 119.8787 120.3306 119.7874 105.9223 107.9824 108.5369 110.8967 111.8994 111.35 106.6927 107.4107 112.2023 106.6609 111.5626 111.9727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 8 8 9 9 27 27 8 8 8 9 9 9 12 12 12 19 19 15 15 2 2 32 32 10 10 11 11 17 17 18 18 16 16 18 18 16 16 17 17 6 6 20 20 6 6 17 17 13 13 14 14 6 6 24 24 6 6 23 23 15 15 30 30 26 26 28 28 25 25 28 28 25 25 25 26 26 26 1 1 19 19 19 19 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 12 12 12 12 12 12 27 27 27 27 27 27 27 27 27 15 15 19 19 18 18 18 18 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 28 28 28 28 28 28 25 25 25 25 26 26 26 26 18 32 18 32 18 32 36 37 38 36 37 38 36 37 38 17 20 23 24 7 14 7 14 14 21 14 21 13 21 13 21 15 29 15 29 7 12 7 12 14 29 14 29 21 30 21 30 20 31 20 31 1 25 1 25 26 33 26 33 16 31 16 31 23 34 23 34 24 35 24 35 3 4 5 3 4 5 22 34 22 34 22 35 22 35 35.2463 -162.4337 165.7432 -31.9367 -80.1608 82.1592 64.9972 -176.1501 -55.3168 -69.5038 49.3489 170.1822 179.894 -61.2533 59.58 29.5779 -152.2196 -141.4285 42.3477 163.0597 -24.9019 0.9101 172.9484 -21.6046 154.944 159.9174 -23.534 175.539 -0.9028 -10.3618 173.1965 -2.3598 179.7429 -176.8514 5.2513 -72.4108 115.6777 101.7829 -70.1287 -177.8479 0.0367 4.0269 -178.0885 179.3934 0.7412 -2.3676 178.9802 -173.9584 3.9793 2.5458 -179.5165 3.5078 -176.462 179.8181 -0.1517 176.9083 -4.4753 0.7729 179.3894 -0.8936 -178.7885 177.7271 -0.1679 0.1151 -179.8127 -177.0582 3.014 0.5061 179.8364 177.6737 -2.996 -28.0081 91.6532 -148.8832 154.798 -85.5407 33.9229 179.7396 -0.3318 -0.2905 179.6381 -0.9471 179.719 -179.5612 1.1048 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00164 0.00173 0.00254 0.00435 0.00641 0.01038 0.01269 0.01474 0.01654 0.01718 0.01780 0.01828 0.01969 0.01974 0.02110 0.02181 0.02219 0.02453 0.02574 0.02679 0.02806 0.02963 0.02996 0.03754 0.04041 0.04167 0.04246 0.04852 0.07720 0.08554 0.09576 0.10459 0.10972 0.11650 0.11667 0.11734 0.11905 0.11943 0.12058 0.12305 0.12521 0.12956 0.13040 0.14166 0.15113 0.16054 0.16558 0.17328 0.17376 0.17884 0.17995 0.18310 0.18888 0.19375 0.19755 0.20797 0.20916 0.21622 0.21769 0.22345 0.22420 0.23290 0.23495 0.23865 0.24851 0.25887 0.26335 0.27293 0.28191 0.29895 0.31509 0.32971 0.33165 0.33930 0.34230 0.34557 0.34715 0.34848 0.35153 0.36072 0.36169 0.36235 0.36413 0.36530 0.36584 0.38434 0.38911 0.40426 0.42044 0.42637 0.43669 0.44973 0.45505 0.46551 0.46832 0.47295 0.48889 0.50378 0.51061 0.51498 0.54855 0.57122 0.59506 0.60840 0.62967 0.76039 0.85763 Angle between quadratic step and forces= 78.23 degrees. 1 2 3 0.00109526 0.00000140 0.00000000 0.00000031 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.29848 2.75489 2.74897 3.24109 3.39692 2.55427 2.56467 2.55382 2.58261 2.60261 2.28091 2.32943 2.30684 2.64100 1.91986 2.76894 2.63723 2.62220 2.84652 2.63449 2.63887 2.63302 2.04301 2.64322 2.63711 2.61649 2.04486 2.04366 2.63053 2.63551 2.84314 2.62754 2.62316 2.04562 2.04373 2.04508 2.06007 2.05766 2.05513 2.12287 1.88390 1.89654 1.81629 1.90095 1.81899 2.11020 2.29165 1.96694 1.98848 2.17331 2.04355 2.06599 2.07429 2.16051 2.04405 2.14203 2.03183 2.10890 2.09721 2.06568 2.11867 2.09262 2.08979 2.10019 2.10274 2.12864 2.04305 2.05300 2.13331 2.09499 2.08386 2.07973 2.11935 2.08579 2.08080 2.11602 2.10361 2.08751 2.09102 2.09737 2.09071 2.09510 2.09261 2.09371 2.09661 2.08767 2.10808 2.08743 2.09228 2.10016 2.09068 1.84869 1.88465 1.89433 1.93551 1.95301 1.94342 1.86214 1.87467 1.95830 1.86158 1.94714 1.95429 0.61516 -2.83500 2.89277 -0.55740 -1.39907 1.43395 1.13442 -3.07440 -0.96546 -1.21307 0.86130 2.97024 3.13974 -1.06907 1.03987 0.51623 -2.65673 -2.46839 0.73911 2.84593 -0.43462 0.01588 3.01852 -0.37707 2.70428 2.79109 -0.41075 3.06373 -0.01576 -0.18085 3.02285 -0.04119 3.13711 -3.08664 0.09165 -1.26381 2.01896 1.77645 -1.22398 -3.10403 0.00064 0.07028 -3.10823 3.13101 0.01294 -0.04132 3.12379 -3.03615 0.06945 0.04443 -3.13315 0.06122 -3.07984 3.13842 -0.00265 3.08763 -0.07811 0.01349 3.13094 -0.01560 -3.12045 3.10192 -0.00293 0.00201 -3.13832 -3.09025 0.05261 0.00883 3.13874 3.10099 -0.05229 -0.48883 1.59965 -2.59850 2.70174 -1.49297 0.59207 3.13705 -0.00579 -0.00507 3.13528 -0.01653 3.13669 -3.13393 0.01928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -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 -0.00000 -0.00000 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0.00002 -0.00007 0.00006 0.00010 -0.00012 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00005 0.00002 -0.00001 -0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00003 -0.00003 0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00003 0.00095 0.00065 0.00094 0.00064 0.00095 0.00065 0.00002 0.00003 -0.00002 0.00001 0.00003 -0.00003 0.00006 0.00007 0.00002 -0.00185 -0.00177 0.00163 0.00169 -0.00032 -0.00028 -0.00001 0.00003 -0.00047 -0.00052 -0.00047 -0.00052 -0.00010 -0.00006 -0.00031 -0.00027 0.00006 -0.00006 0.00027 0.00014 0.00096 0.00090 0.00075 0.00069 0.00007 0.00019 -0.00001 0.00011 -0.00012 -0.00012 -0.00004 -0.00004 0.00005 0.00010 0.00000 0.00005 0.00009 0.00009 0.00003 0.00003 -0.00007 -0.00015 -0.00002 -0.00009 0.00004 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00065 0.00069 0.00065 0.00065 0.00069 0.00065 -0.00002 -0.00002 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0.00003 -0.00003 0.00006 0.00007 0.00002 -0.00185 -0.00177 0.00163 0.00169 -0.00032 -0.00028 -0.00001 0.00003 -0.00047 -0.00052 -0.00047 -0.00052 -0.00010 -0.00006 -0.00031 -0.00027 0.00006 -0.00006 0.00027 0.00014 0.00096 0.00090 0.00075 0.00069 0.00007 0.00019 -0.00001 0.00011 -0.00012 -0.00012 -0.00004 -0.00004 0.00005 0.00010 0.00000 0.00005 0.00009 0.00009 0.00003 0.00003 -0.00007 -0.00015 -0.00002 -0.00009 0.00004 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00065 0.00069 0.00065 0.00065 0.00069 0.00065 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00007 0.00008 3.29849 2.75488 2.74897 3.24115 3.39694 2.55426 2.56466 2.55383 2.58262 2.60263 2.28096 2.32942 2.30684 2.64093 1.91986 2.76893 2.63726 2.62221 2.84650 2.63450 2.63888 2.63302 2.04300 2.64320 2.63712 2.61650 2.04486 2.04366 2.63052 2.63554 2.84317 2.62757 2.62315 2.04562 2.04373 2.04509 2.06007 2.05766 2.05513 2.12287 1.88394 1.89652 1.81624 1.90098 1.81899 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10.256607 6.997017 1.794663 0.000000 9.214414 2.378439 10.487314 9.261625 9.228993 6.544288 4.198314 2.856796 3.548374 2.293390 4.090701 2.944253 3.150181 3.571391 5.390470 3.591057 4.584988 3.345512 6.821493 5.427418 4.623999 8.227314 8.122338 6.147707 8.751477 6.950904 1.087530 9.232171 5.017652 6.333612 5.049145 3.485480 5.186047 9.789317 6.757743 1.804303 1.797381 0.000000 C15H10ClF3N2O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.6835095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;3;4;5;12;13;6;7;8;9;10;11;2;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0567,3.4055,.7857;-2.0111,-2.5142,-.2062;6.1719,-.7648,.0423;4.8265,-2.098,1.1077;5.035,-2.2699,-1.0479;.7196,2.312,-.6028;-3.2158,-.117,2.6185;-1.3691,-1.5528,-1.0944;-1.3457,-3.7435,.1963;-4.9631,-.1542,.1194;-5.516,1.8437,-.527;-2.3507,-1.7196,1.2753;-4.6919,1.0061,-.1961;-2.3513,.646,.5398;-.5938,1.9774,-.4278;-3.2757,1.3821,-.2027;-1.005,.9674,.4407;-2.734,-.404,1.5497;1.7153,1.3729,-.4497;-1.5274,2.7314,-1.1418;-2.8749,2.4368,-1.0202;3.8422,-.3998,-.2165;2.9043,1.7821,.1628;1.598,.0755,-.9501;3.9696,.8957,.2766;2.6571,-.813,-.8247;-3.6311,-2.9193,-.8716;4.9701,-1.3787,-.0341;-.277,.4092,1.0128;-1.179,3.5199,-1.7959;-3.6218,2.9887,-1.5742;-2.5314,-2.3687,2.0358;.6738,-.2431,-1.4151;4.8877,1.2215,.7463;2.5625,-1.8201,-1.2093;-3.4471,-3.4261,-1.819;-4.1278,-3.5834,-.1659;-4.1899,-1.9962,-1.0071; 0.2382569 0.0910748 0.0724534 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= 692 RedAO= T EigKep= 1.20D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.79D-07 NBFU= 689 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= 709 709 709 709 709 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2296.73835844714 -2296.73835844731 -0.000000000176 -2296.73835845 2 2.290172037807e+03 -1.157901664007e+04 3.909605630358e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773817828 LenY= 3773298708 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11759 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= 740000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.74% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 6.42D-14 1.00D-09 XBig12= 3.86D+02 1.03D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.42D-14 1.00D-09 XBig12= 1.48D+02 3.35D+00. 114 vectors produced by pass 2 Test12= 6.42D-14 1.00D-09 XBig12= 1.07D+00 9.21D-02. 114 vectors produced by pass 3 Test12= 6.42D-14 1.00D-09 XBig12= 7.03D-03 5.47D-03. 114 vectors produced by pass 4 Test12= 6.42D-14 1.00D-09 XBig12= 3.39D-05 4.03D-04. 114 vectors produced by pass 5 Test12= 6.42D-14 1.00D-09 XBig12= 7.38D-08 1.48D-05. 74 vectors produced by pass 6 Test12= 6.42D-14 1.00D-09 XBig12= 1.29D-10 6.41D-07. 7 vectors produced by pass 7 Test12= 6.42D-14 1.00D-09 XBig12= 1.88D-13 3.81D-08. 3 vectors produced by pass 8 Test12= 6.42D-14 1.00D-09 XBig12= 2.85D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 768 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.438 -5.773 261.432 10.354 -2.807 177.300 454.230 -11.678 427.578 16.695 -17.673 303.691 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118795.300S 2023-03-18T03:26:09.000 -101.57855 -89.10899 -24.72710 -24.72625 -24.72154 -19.21562 -19.18812 -19.18638 -19.15986 -19.15567 -19.14706 -14.58212 -14.39719 -10.44560 -10.33801 -10.29507 -10.28803 -10.27222 -10.27050 -10.25148 -10.24017 -10.23513 -10.23155 -10.22973 -10.22584 -10.22555 -10.22060 -10.21751 -9.49305 -8.17034 -7.25793 -7.24784 -7.24725 -6.13391 -6.13252 -6.13078 -1.33138 -1.26497 -1.24561 -1.24009 -1.16486 -1.13887 -1.10104 -1.09059 -1.05470 -0.96421 -0.93542 -0.92465 -0.87943 -0.84831 -0.82655 -0.81318 -0.80935 -0.77951 -0.75381 -0.72662 -0.70576 -0.68849 -0.67123 -0.65765 -0.64787 -0.62455 -0.60993 -0.60932 -0.59789 -0.59202 -0.58924 -0.57475 -0.57055 -0.55610 -0.54013 -0.53360 -0.52975 -0.52474 -0.50603 -0.49673 -0.49416 -0.48986 -0.48626 -0.48442 -0.48165 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl S F F F O O O O O O N 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 0.439760 0.423117 -0.113075 -0.059162 -0.097625 0.094605 -0.151544 -0.169625 -0.059086 0.002488 0.068460 -0.495839 -0.307134 0.680209 -1.270147 -0.412735 0.489731 0.002631 -1.753216 0.026488 0.170208 -1.070195 0.822942 -0.047366 0.142030 0.385384 -0.670620 0.870443 0.169750 0.149508 0.170786 0.357600 0.197771 0.165083 0.155368 0.225579 0.221289 0.246143 -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 25 26 27 28 Cl S F F F O O O O O O N N C C C C C C C C C C C C C C C 0.439760 0.423117 -0.113075 -0.059162 -0.097625 0.094605 -0.151544 -0.169625 -0.059086 0.002488 0.068460 -0.138239 -0.307134 0.680209 -1.270147 -0.412735 0.659481 0.002631 -1.753216 0.175996 0.340994 -1.070195 0.822942 0.150404 0.307114 0.540752 0.022390 0.870443 0.00000 -4.32401049e-01 7.93595762e-02 -1.07931384e+00 3.21437716e+02 -5.77343519e+00 2.61431794e+02 1.03543529e+01 -2.80662882e+00 1.77299963e+02 -2.6381 -1.2503 -0.0007 -0.0003 0.0014 1.2768 13.6517 15.1730 20.9443 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6491 15.1718 20.9397 27.3224 36.6439 45.6352 66.2426 89.4741 96.4552 100.7294 118.7416 147.1165 150.9285 164.2457 172.7161 188.9014 206.9653 210.6149 245.7503 254.0588 281.2361 289.5596 303.0088 321.7984 340.1414 348.1202 363.5735 389.5631 401.6118 427.8179 455.0021 458.8038 470.7710 483.9174 502.1355 507.7146 526.0475 538.0054 563.1690 580.8024 600.7456 624.0469 644.3356 652.8310 685.3484 705.4674 713.4837 714.0497 730.1087 751.0334 756.8550 779.0746 788.9323 849.9066 857.0393 863.9192 868.8683 883.3897 911.7985 915.3725 960.5863 985.7109 987.6013 991.4377 992.6602 1068.4006 1077.4602 1090.8133 1109.9913 1117.2864 1140.1533 1153.7350 1173.1315 1194.3385 1226.1947 1269.9734 1286.4212 1291.4184 1306.1120 1318.6186 1325.7807 1332.1567 1357.1167 1360.4692 1368.4530 1406.4527 1427.0601 1445.7485 1450.1641 1452.6546 1517.1797 1529.1020 1573.7367 1613.7900 1623.6977 1645.0195 1648.8829 1774.6366 3060.4271 3161.6686 3181.0620 3199.2173 3204.0983 3208.9618 3210.8327 3213.1395 3219.7719 3549.1225 17.1155 12.2217 10.2910 11.0661 10.9467 7.8631 7.4913 7.2897 8.0534 8.8101 6.0740 12.6737 8.2863 7.4317 8.6207 1.6464 7.9442 2.5834 8.7079 10.0230 8.7408 4.0262 10.3571 6.6953 5.3911 8.6804 10.8864 7.2551 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Gaussian 16 18-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H10ClF3N2O6S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.6835095999998 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/fomesafen/gaussian/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fomesafen CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 32 19 19 19 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 720 A 692 A 692 1119 720 111 111 3082.5500524009 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0494389388 0.000000 7.855461 0.000000 5.258234 8.371524 0.000000 5.790059 6.975064 2.173185 0.000000 6.283833 7.100313 2.178642 2.172543 0.000000 2.930087 5.559301 6.293642 6.264208 6.309850 0.000000 7.423699 3.895806 9.756321 8.419352 9.281896 5.636039 0.000000 6.907007 1.457823 7.666734 6.597834 6.444217 4.420523 4.388414 0.000000 8.416437 1.454691 8.087619 6.452400 6.665713 6.447738 4.745165 2.542788 0.000000 8.799547 3.793348 11.151940 10.029460 10.285871 6.236760 3.049603 4.043025 5.096506 0.000000 8.812067 5.601606 11.988920 11.188178 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6.821493 5.427418 4.623999 8.227314 8.122338 6.147707 8.751477 6.950904 1.087530 9.232171 5.017652 6.333612 5.049145 3.485480 5.186047 9.789317 6.757743 1.804303 1.797381 0.000000 C15H10ClF3N2O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.6835095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;3;4;5;12;13;6;7;8;9;10;11;2;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0567,3.4055,.7857;-2.0111,-2.5142,-.2062;6.1719,-.7648,.0423;4.8265,-2.098,1.1077;5.035,-2.2699,-1.0479;.7196,2.312,-.6028;-3.2158,-.117,2.6185;-1.3691,-1.5528,-1.0944;-1.3457,-3.7435,.1963;-4.9631,-.1542,.1194;-5.516,1.8437,-.527;-2.3507,-1.7196,1.2753;-4.6919,1.0061,-.1961;-2.3513,.646,.5398;-.5938,1.9774,-.4278;-3.2757,1.3821,-.2027;-1.005,.9674,.4407;-2.734,-.404,1.5497;1.7153,1.3729,-.4497;-1.5274,2.7314,-1.1418;-2.8749,2.4368,-1.0202;3.8422,-.3998,-.2165;2.9043,1.7821,.1628;1.598,.0755,-.9501;3.9696,.8957,.2766;2.6571,-.813,-.8247;-3.6311,-2.9193,-.8716;4.9701,-1.3787,-.0341;-.277,.4092,1.0128;-1.179,3.5199,-1.7959;-3.6218,2.9887,-1.5742;-2.5314,-2.3687,2.0358;.6738,-.2431,-1.4151;4.8877,1.2215,.7463;2.5625,-1.8201,-1.2093;-3.4471,-3.4261,-1.819;-4.1278,-3.5834,-.1659;-4.1899,-1.9962,-1.0071; 0.2382569 0.0910748 0.0724534 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= 692 RedAO= T EigKep= 1.20D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.79D-07 NBFU= 689 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= 709 709 709 709 709 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2296.73835844674 -2296.73835844722 -0.000000000483 -2296.73835845 2 2.290172037992e+03 -1.157901664090e+04 3.909605630999e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773817828 LenY= 3773298708 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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3.90129 3.91175 3.91904 3.93820 3.94723 4.04090 4.05794 4.09865 4.11860 4.13816 4.15269 4.16450 4.18313 4.19181 4.22472 4.34514 4.52685 4.68305 4.71425 4.78392 4.80850 4.81853 4.90264 4.92737 5.00502 5.01713 5.04479 5.06726 5.07676 5.09085 5.09783 5.11431 5.12746 5.16802 5.19340 5.21477 5.30587 5.40934 5.70887 5.75196 5.88601 6.23884 6.32077 6.33351 6.35879 6.38107 6.38463 6.40682 6.45798 6.72670 6.73702 8.15641 9.79312 17.31745 17.35375 17.49946 23.45197 23.54936 23.57607 23.81498 23.87991 23.89358 23.89587 23.91139 23.92889 23.99767 24.00497 24.05491 24.07751 24.14055 24.14719 25.86880 26.20587 26.69433 35.39639 35.51278 49.85367 49.88136 49.89232 49.95155 49.97294 49.99988 66.74584 66.75863 66.80807 189.27696 215.79051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl S F F F O O O O O O N 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 0.439760 0.423117 -0.113075 -0.059162 -0.097625 0.094605 -0.151544 -0.169625 -0.059086 0.002488 0.068460 -0.495839 -0.307134 0.680209 -1.270147 -0.412735 0.489731 0.002631 -1.753216 0.026488 0.170208 -1.070195 0.822942 -0.047366 0.142030 0.385384 -0.670620 0.870443 0.169750 0.149508 0.170786 0.357600 0.197771 0.165083 0.155368 0.225579 0.221289 0.246143 -0.00000 -1.0991 0.2017 -2.7433 2.9622 -199.7783 -172.3711 -175.1947 18.4254 10.4689 -2.6131 -17.3302 10.0769 7.2533 18.4254 10.4689 -2.6131 108.6028 -13.2228 -17.7113 -51.9721 -55.6700 -28.7193 19.6586 -19.8079 -17.9858 10.0743 -13051.7761 -4327.1702 -1038.5873 490.4343 149.8532 -4.1492 -4.2909 95.5937 -22.3067 -2545.1890 -2143.3994 -794.5767 33.0517 45.1595 2.7767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2023-03-18T00:00:00.000 0 Wavefunction fomesafen CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2296.7383584 RMSD=5.168e-10 Dipole=0.4631943,-0.0805697,-1.0663708 Quadrupole=-13.8830458,8.9836928,4.899353,12.2901872,-8.6487784,1.7467389 PG=C01 [X(C15H10Cl1F3N2O6S1)] 0 -2.8092395174 -3.5088828915 0.8201917623 0 1.957127701 2.6525122597 -0.1933277174 0 -6.1238635627 0.468229736 -0.0989732526 0 -4.8792807086 1.8965328024 0.9657788608 0 -5.0420991426 2.0073223786 -1.1978193373 0 -0.4998666345 -2.3224483288 -0.537960894 0 3.2169044697 0.3897098064 2.7169966881 0 1.3902934121 1.6376023938 -1.0730467723 0 1.2167674334 3.8529051982 0.1631136329 0 5.0222854987 0.4642544673 0.2603481456 0 5.6977328634 -1.5150813306 -0.3237923756 0 2.3013228916 1.9118323059 1.3148286333 0 4.8217785065 -0.7160397099 -0.033258482 0 2.4474124809 -0.4666015511 0.637247252 0 0.7889035237 -1.913202825 -0.3396017279 0 3.428418943 -1.1683076103 -0.0647678593 0 1.1232765947 -0.862648734 0.5136753376 0 2.7475517991 0.6255467309 1.6302781216 0 -1.5480328306 -1.4354057628 -0.4316990232 0 1.7793919056 -2.6316310298 -1.0125125357 0 3.1055604135 -2.2617425172 -0.8657310002 0 -3.7721856054 0.2241649773 -0.2927489171 0 -2.7285057415 -1.8943257422 0.1618728167 0 -1.4878265025 -0.1453848378 -0.9605128119 0 -3.8422910055 -1.0646589337 0.2285287875 0 -2.5959584384 0.6869465259 -0.8821380725 0 3.569395513 3.1295095018 -0.8291932634 0 -4.9551685194 1.144432985 -0.161380642 0 0.3521051448 -0.3318378793 1.0543652813 0 1.4904325885 -3.4526768857 -1.655402093 0 3.8948542938 -2.7848987566 -1.3881042742 0 2.4276252054 2.5869879613 2.0633969518 0 -0.5705931505 0.2120511922 -1.4107612972 0 -4.7532126621 -1.428814035 0.6837724737 0 -2.5458194965 1.688608738 -1.2887579094 0 3.3824853935 3.603683927 -1.7928489181 0 4.0117582002 3.8355922461 -0.1282020218 0 4.1801577907 2.235215017 -0.9288351838 Gaussian 16 18-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H10ClF3N2O6S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.6835095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;3;4;5;12;13;6;7;8;9;10;11;2;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8092,-3.5089,.8202;1.9571,2.6525,-.1933;-6.1239,.4682,-.099;-4.8793,1.8965,.9658;-5.0421,2.0073,-1.1978;-.4999,-2.3224,-.538;3.2169,.3897,2.717;1.3903,1.6376,-1.073;1.2168,3.8529,.1631;5.0223,.4643,.2603;5.6977,-1.5151,-.3238;2.3013,1.9118,1.3148;4.8218,-.716,-.0333;2.4474,-.4666,.6372;.7889,-1.9132,-.3396;3.4284,-1.1683,-.0648;1.1233,-.8626,.5137;2.7476,.6255,1.6303;-1.548,-1.4354,-.4317;1.7794,-2.6316,-1.0125;3.1056,-2.2617,-.8657;-3.7722,.2242,-.2927;-2.7285,-1.8943,.1619;-1.4878,-.1454,-.9605;-3.8423,-1.0647,.2285;-2.596,.6869,-.8821;3.5694,3.1295,-.8292;-4.9552,1.1444,-.1614;.3521,-.3318,1.0544;1.4904,-3.4527,-1.6554;3.8949,-2.7849,-1.3881;2.4276,2.587,2.0634;-.5706,.2121,-1.4108;-4.7532,-1.4288,.6838;-2.5458,1.6886,-1.2888;3.3825,3.6037,-1.7928;4.0118,3.8356,-.1282;4.1802,2.2352,-.9288; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/fomesafen/gaussian/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 fomesafen CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 32 19 19 19 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 720 A 692 A 692 1119 720 111 111 3082.5500524009 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0494389388 0.000000 7.855461 0.000000 5.258234 8.371524 0.000000 5.790059 6.975064 2.173185 0.000000 6.283833 7.100313 2.178642 2.172543 0.000000 2.930087 5.559301 6.293642 6.264208 6.309850 0.000000 7.423699 3.895806 9.756321 8.419352 9.281896 5.636039 0.000000 6.907007 1.457823 7.666734 6.597834 6.444217 4.420523 4.388414 0.000000 8.416437 1.454691 8.087619 6.452400 6.665713 6.447738 4.745165 2.542788 0.000000 8.799547 3.793348 11.151940 10.029460 10.285871 6.236760 3.049603 4.043025 5.096506 0.000000 8.812067 5.601606 11.988920 11.188178 11.336456 6.253635 4.362240 5.390253 7.009380 2.171456 0.000000 7.466369 1.715113 8.664098 7.189099 7.761982 5.404500 2.263012 2.570433 2.504091 3.257460 5.095529 0.000000 8.170727 4.424815 11.009718 10.096245 10.298980 5.581683 3.370787 4.289042 5.823223 1.232681 1.220727 3.882750 0.000000 6.076293 3.264828 8.653479 7.705373 8.098182 3.675831 2.377130 2.910375 4.516351 2.763787 3.547885 2.477379 2.479801 0.000000 4.103407 4.715071 7.315427 6.953159 7.078676 1.366659 4.532261 3.675300 5.803774 4.892215 4.924973 4.433446 4.217953 2.407808 0.000000 6.720850 4.096326 9.691518 8.914771 9.116913 4.121575 3.195367 3.611608 5.491440 2.304641 2.310223 3.558215 1.465261 1.395561 2.756346 0.000000 4.749862 3.681239 7.393755 6.621795 7.012689 2.423128 3.287294 2.973254 4.729491 4.126393 4.696027 3.118876 3.741597 1.387609 1.394113 2.396186 0.000000 6.973355 2.838820 9.039749 7.760512 8.401553 4.892613 1.207008 3.189729 3.861569 2.660289 4.135728 1.397555 2.978192 1.506314 3.763240 2.560210 2.469777 0.000000 2.730784 5.390180 4.967168 4.914466 4.964657 1.377239 5.995828 4.299822 5.997012 6.874352 7.247007 5.391837 6.422674 4.247918 2.387057 4.997104 2.890965 5.191466 0.000000 5.018358 5.350217 8.538451 8.291913 8.251483 2.348577 5.010407 4.287355 6.614216 4.660584 4.132120 5.131470 3.726197 2.802733 1.396429 2.399755 2.426733 4.304751 3.583302 0.000000 6.275552 5.091260 9.655202 9.187131 9.204323 3.620804 4.458535 4.264975 6.481896 3.517520 2.751465 4.777067 2.455120 2.432002 2.401081 1.393334 2.790999 3.833363 4.746277 1.384588 0.000000 4.012673 6.223487 2.372236 2.367777 2.368857 4.153726 7.611396 5.409053 6.185889 8.815117 9.628359 6.505385 8.649135 6.326567 5.037268 7.337551 5.079078 6.809267 2.778550 6.284397 7.335628 0.000000 1.745479 6.538736 4.144655 4.432009 4.735434 2.374845 6.862462 5.564535 6.971072 8.102306 8.448739 6.412123 7.644163 5.390223 3.553027 6.203724 4.003043 6.204287 1.398732 4.716348 5.935258 2.404985 0.000000 4.028667 4.503833 4.755167 4.402498 4.162129 2.427802 5.995406 3.387519 4.956177 6.651595 7.342598 4.875138 6.402856 4.259357 2.948595 5.100804 3.083108 5.024437 1.395501 4.105952 5.058375 2.408479 2.420295 0.000000 2.718730 6.901346 2.768136 3.222971 3.593199 3.652580 7.624953 6.031273 7.055550 8.995516 9.566608 6.912564 8.675031 6.331279 4.742443 7.277361 4.977849 6.946058 2.415983 5.966482 7.134638 1.392017 1.390434 2.793275 0.000000 4.533034 5.006845 3.620400 3.176705 2.797615 3.683547 6.843354 4.102487 5.064852 7.706653 8.599186 5.505486 7.596828 5.392105 4.302605 6.356350 4.264065 5.905007 2.409444 5.493054 6.418906 1.394653 2.787561 1.388119 2.419721 0.000000 9.352845 1.797570 10.078438 8.724809 8.692125 6.809373 4.495132 2.652119 2.653834 3.225147 5.133953 2.772648 4.121920 4.042438 5.779255 4.367545 4.870741 3.604755 6.869099 6.035599 5.411292 7.913761 8.116939 6.026415 8.581545 6.631780 0.000000 5.217456 7.074967 1.351663 1.357167 1.351422 5.657808 8.696979 6.429560 6.747882 10.009500 10.981061 7.444781 9.953214 7.617837 6.509628 8.697278 6.436736 7.925351 4.282197 7.767715 8.779151 1.504526 3.781081 3.784799 2.504119 2.508916 8.778080 0.000000 4.488045 3.610981 6.626347 5.686904 6.296145 2.687729 3.389993 3.079353 4.365094 4.803625 5.645805 2.983513 4.616115 2.140668 2.152824 3.378735 1.081116 2.643185 2.652692 3.405610 3.872056 4.374201 3.567643 2.734931 4.337279 3.671382 5.087207 5.641327 0.000000 4.961744 6.295141 8.704797 8.721117 8.526133 2.547034 6.071451 5.124462 7.533487 5.611277 4.819630 6.185287 4.606343 3.884417 2.143234 3.391792 3.398227 5.385903 3.846960 1.082091 2.156512 6.562861 4.850813 4.504562 6.139199 5.867965 6.951970 8.056754 4.286988 0.000000 7.095463 5.894719 10.612229 10.219687 10.142521 4.500020 5.233508 5.092210 7.323856 3.813855 2.448585 5.648404 2.641017 3.401711 3.392070 2.140595 3.872138 4.696602 5.688661 2.154006 1.081458 8.308897 6.860353 6.010251 8.089261 7.378371 5.949666 9.760502 4.953205 2.509705 0.000000 8.132033 2.306180 9.071546 7.421076 8.171189 6.280114 2.424497 3.437247 2.584531 3.806474 5.763614 1.015944 4.586712 3.370268 5.358314 4.430905 4.000369 2.034010 6.181506 6.092242 5.705223 7.040739 7.091097 5.651606 7.484191 6.125580 3.156746 7.844504 3.720951 7.154394 6.551549 0.000000 4.882012 3.718517 5.711850 5.200982 4.823143 2.681505 5.604916 2.447718 4.350581 5.842645 6.592147 4.308828 5.642388 3.709888 2.740861 4.439503 2.779862 4.519843 2.151294 3.710466 4.464395 3.391208 3.400969 1.082498 3.875728 2.146409 5.097969 4.653471 2.687757 4.211640 5.377959 5.167148 0.000000 2.850321 7.902860 2.467823 3.339664 3.928215 4.514661 8.424001 7.087453 7.988010 9.966111 10.499757 7.831004 9.628221 7.264779 5.656587 8.219931 5.906150 7.834395 3.393744 6.855587 8.053263 2.156003 2.142083 3.874740 1.081496 3.403273 9.609016 2.716003 5.234975 6.967845 8.995593 8.342330 4.957198 0.000000 5.615245 4.733457 3.963245 3.251340 2.518186 4.564888 7.137380 3.942349 4.577026 7.821444 8.896682 5.506658 7.851122 5.769471 4.999432 6.734363 4.818708 6.137642 3.389630 6.119496 6.908134 2.154206 3.869770 2.142575 3.400512 1.082211 6.299464 2.715156 4.239151 6.546646 7.842475 6.064584 2.469135 4.299045 0.000000 9.785400 2.344108 10.152387 8.875876 8.595118 7.194890 5.540375 2.890055 2.928862 4.093969 5.806914 3.699856 4.881366 4.831868 6.266948 5.075458 5.511098 4.581511 7.180192 6.485213 5.944700 8.053618 8.449453 6.202277 8.836107 6.714056 1.090142 8.844551 5.725222 7.306913 6.421863 4.100739 5.222642 9.881765 6.250314 0.000000 10.068107 2.371798 10.680394 9.165551 9.298332 7.644876 4.538838 3.549080 2.810185 3.540912 5.613419 2.951064 4.624122 4.641332 6.593946 5.038186 5.552369 3.872320 7.667255 6.898583 6.208271 8.582498 8.851399 6.840055 9.264222 7.358282 1.088865 9.362116 5.670891 7.861825 6.740321 2.978522 5.981049 10.256607 6.997017 1.794663 0.000000 9.214414 2.378439 10.487314 9.261625 9.228993 6.544288 4.198314 2.856796 3.548374 2.293390 4.090701 2.944253 3.150181 3.571391 5.390470 3.591057 4.584988 3.345512 6.821493 5.427418 4.623999 8.227314 8.122338 6.147707 8.751477 6.950904 1.087530 9.232171 5.017652 6.333612 5.049145 3.485480 5.186047 9.789317 6.757743 1.804303 1.797381 0.000000 C15H10ClF3N2O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.6835095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;3;4;5;12;13;6;7;8;9;10;11;2;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0567,3.4055,.7857;-2.0111,-2.5142,-.2062;6.1719,-.7648,.0423;4.8265,-2.098,1.1077;5.035,-2.2699,-1.0479;.7196,2.312,-.6028;-3.2158,-.117,2.6185;-1.3691,-1.5528,-1.0944;-1.3457,-3.7435,.1963;-4.9631,-.1542,.1194;-5.516,1.8437,-.527;-2.3507,-1.7196,1.2753;-4.6919,1.0061,-.1961;-2.3513,.646,.5398;-.5938,1.9774,-.4278;-3.2757,1.3821,-.2027;-1.005,.9674,.4407;-2.734,-.404,1.5497;1.7153,1.3729,-.4497;-1.5274,2.7314,-1.1418;-2.8749,2.4368,-1.0202;3.8422,-.3998,-.2165;2.9043,1.7821,.1628;1.598,.0755,-.9501;3.9696,.8957,.2766;2.6571,-.813,-.8247;-3.6311,-2.9193,-.8716;4.9701,-1.3787,-.0341;-.277,.4092,1.0128;-1.179,3.5199,-1.7959;-3.6218,2.9887,-1.5742;-2.5314,-2.3687,2.0358;.6738,-.2431,-1.4151;4.8877,1.2215,.7463;2.5625,-1.8201,-1.2093;-3.4471,-3.4261,-1.819;-4.1278,-3.5834,-.1659;-4.1899,-1.9962,-1.0071; 0.2382569 0.0910748 0.0724534 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= 692 RedAO= T EigKep= 1.20D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.79D-07 NBFU= 689 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= 709 709 709 709 709 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2296.73835844675 -2296.73835844715 -0.000000000408 -2296.73835845 2 2.290172037992e+03 -1.157901664090e+04 3.909605631000e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773817828 LenY= 3773298708 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 3.5477 349.47 0.1824 0.000 106 112 -0.18670 111 112 0.66872 -2296.60798107 2 Singlet-A 3.8416 322.74 0.0002 0.000 106 112 0.46904 108 112 0.21440 109 112 -0.23966 110 112 0.32078 111 112 0.20477 3 Singlet-A 4.0027 309.75 0.0082 0.000 108 112 0.15282 109 112 0.60597 110 112 0.28844 4 Singlet-A 4.0686 304.73 0.0526 0.000 106 112 -0.28705 107 112 0.12062 108 112 -0.22185 109 112 -0.16695 110 112 0.55076 5 Singlet-A 4.4013 281.70 0.0086 0.000 103 112 0.51436 107 112 -0.35758 108 112 -0.21489 109 112 0.11686 6 Singlet-A 4.4500 278.62 0.0025 0.000 103 112 0.43012 107 112 0.40353 108 112 0.28342 111 113 0.20563 7 Singlet-A 4.6358 267.45 0.0746 0.000 106 112 -0.29909 107 112 -0.21807 108 112 0.45783 111 113 -0.33412 8 Singlet-A 4.7086 263.32 0.0150 0.000 106 112 -0.16355 107 112 -0.32881 108 112 0.13675 109 112 -0.13395 110 114 0.11075 111 113 0.52063 111 115 0.10371 9 Singlet-A 4.9757 249.18 0.0144 0.000 105 112 -0.30903 110 113 0.14057 110 114 0.23385 110 115 -0.12156 111 113 -0.13634 111 114 0.32994 111 115 0.36765 10 Singlet-A 5.0189 247.03 0.0109 0.000 102 112 -0.11341 105 112 0.59797 110 114 0.11684 111 113 -0.11702 111 114 0.17427 111 115 0.19184 PT45680.600S 2023-03-18T04:15:30.000 -101.57855 -89.10899 -24.72710 -24.72625 -24.72154 -19.21562 -19.18812 -19.18638 -19.15986 -19.15567 -19.14706 -14.58212 -14.39719 -10.44560 -10.33801 -10.29507 -10.28803 -10.27222 -10.27050 -10.25148 -10.24017 -10.23513 -10.23155 -10.22973 -10.22584 -10.22555 -10.22060 -10.21751 -9.49305 -8.17034 -7.25793 -7.24784 -7.24725 -6.13391 -6.13252 -6.13078 -1.33138 -1.26497 -1.24561 -1.24009 -1.16486 -1.13887 -1.10104 -1.09059 -1.05470 -0.96421 -0.93542 -0.92465 -0.87943 -0.84831 -0.82655 -0.81318 -0.80935 -0.77951 -0.75381 -0.72662 -0.70576 -0.68849 -0.67123 -0.65765 -0.64787 -0.62455 -0.60993 -0.60932 -0.59789 -0.59202 -0.58924 -0.57475 -0.57055 -0.55610 -0.54013 -0.53360 -0.52975 -0.52474 -0.50603 -0.49673 -0.49416 -0.48986 -0.48626 -0.48442 -0.48165 -0.47395 -0.47066 -0.46679 -0.46520 -0.45911 -0.45526 -0.45198 -0.44342 -0.44236 -0.42815 -0.42521 -0.41345 -0.40566 -0.40059 -0.39546 -0.38448 -0.36831 -0.36616 -0.35647 -0.35069 -0.34719 -0.34636 -0.33990 -0.33538 -0.33148 -0.31842 -0.30901 -0.29878 -0.28720 -0.27110 -0.12363 -0.07462 -0.06331 -0.05544 -0.04615 -0.02957 -0.02106 -0.01175 -0.00340 0.00190 0.00615 0.01193 0.01905 0.02187 0.02339 0.02671 0.02982 0.03451 0.03927 0.04257 0.04497 0.04978 0.05267 0.05588 0.05973 0.06264 0.06701 0.06752 0.07408 0.07634 0.08048 0.08352 0.08666 0.09132 0.09278 0.09571 0.09967 0.10183 0.10430 0.10658 0.10912 0.11065 0.11400 0.11812 0.12022 0.12191 0.12423 0.12586 0.13034 0.13185 0.13962 0.14368 0.14730 0.14833 0.15374 0.15520 0.15856 0.16052 0.16198 0.16569 0.16758 0.16910 0.17282 0.17555 0.17946 0.18158 0.18386 0.18885 0.19381 0.19596 0.19683 0.19717 0.19972 0.20324 0.20446 0.20927 0.21331 0.21810 0.21852 0.22176 0.22646 0.22748 0.22843 0.23207 0.23331 0.23764 0.24031 0.24133 0.24569 0.24872 0.25209 0.25396 0.25979 0.26444 0.26494 0.26788 0.26950 0.27140 0.27741 0.27873 0.28172 0.28486 0.28710 0.29025 0.29328 0.29577 0.29633 0.30049 0.30684 0.31299 0.31345 0.31681 0.31771 0.32202 0.32473 0.32843 0.33052 0.33353 0.33477 0.34096 0.34256 0.34448 0.35046 0.35377 0.35807 0.35901 0.36524 0.36912 0.37037 0.37659 0.37735 0.38164 0.38788 0.38966 0.39182 0.39504 0.39975 0.40317 0.40534 0.41021 0.41371 0.41917 0.42162 0.43118 0.43827 0.44213 0.44520 0.45177 0.45497 0.46028 0.46541 0.46819 0.47096 0.47543 0.48425 0.48813 0.49111 0.50221 0.50534 0.51186 0.51741 0.52560 0.52887 0.53296 0.53591 0.54571 0.54977 0.55687 0.56016 0.56900 0.57425 0.58575 0.59240 0.59844 0.60347 0.60781 0.61133 0.61701 0.62589 0.63495 0.63660 0.64376 0.64804 0.65498 0.65929 0.66556 0.66861 0.67208 0.67888 0.68605 0.68929 0.69405 0.70474 0.70880 0.70989 0.71140 0.71532 0.72284 0.72841 0.73551 0.74911 0.75228 0.75828 0.76369 0.76682 0.77951 0.78909 0.79447 0.80433 0.81986 0.83136 0.83758 0.84472 0.85123 0.85666 0.86551 0.86843 0.87374 0.88072 0.88224 0.88783 0.89182 0.89974 0.91182 0.91471 0.92017 0.92599 0.93251 0.93291 0.93956 0.94647 0.95388 0.95969 0.97532 0.97842 0.99009 0.99809 1.00525 1.00658 1.02142 1.02697 1.02940 1.03711 1.04676 1.05688 1.05862 1.06667 1.07115 1.07460 1.08725 1.09553 1.09786 1.10591 1.11492 1.12407 1.13105 1.13899 1.14969 1.15932 1.17052 1.17658 1.18104 1.18479 1.19391 1.20062 1.20395 1.22071 1.22784 1.23065 1.23987 1.24610 1.24942 1.25519 1.26080 1.27759 1.29426 1.30372 1.31875 1.32407 1.32927 1.33162 1.34787 1.35567 1.36362 1.37911 1.38945 1.40411 1.41081 1.42221 1.42778 1.42970 1.43272 1.44201 1.45970 1.47088 1.47383 1.47730 1.48532 1.49880 1.50114 1.50202 1.51532 1.51686 1.52398 1.53924 1.54781 1.55314 1.55558 1.55780 1.56678 1.57662 1.58500 1.59617 1.60279 1.61952 1.62597 1.64120 1.64511 1.67002 1.67467 1.67909 1.68333 1.69190 1.69452 1.70136 1.70905 1.71902 1.73015 1.73403 1.74898 1.76124 1.76900 1.78339 1.79379 1.80170 1.80635 1.82178 1.82913 1.84440 1.84872 1.85920 1.86098 1.87973 1.88592 1.90165 1.90899 1.91253 1.92040 1.92621 1.93938 1.94784 1.95538 1.96528 1.96694 1.97290 1.97991 1.98638 2.00885 2.02185 2.02780 2.03206 2.04450 2.05902 2.07729 2.08358 2.10409 2.12525 2.13752 2.14772 2.15615 2.16783 2.16943 2.18012 2.19529 2.20618 2.21162 2.24567 2.27313 2.28435 2.30039 2.31075 2.31620 2.33184 2.35312 2.38926 2.39977 2.41635 2.42829 2.44341 2.45137 2.46489 2.48683 2.49171 2.49964 2.53002 2.54422 2.54605 2.57019 2.57975 2.58443 2.60541 2.61348 2.62654 2.63577 2.65145 2.66274 2.68223 2.69992 2.71144 2.72081 2.72564 2.73423 2.74359 2.75806 2.77002 2.77224 2.77612 2.79210 2.80118 2.80287 2.81065 2.82060 2.82523 2.83000 2.83242 2.84225 2.85032 2.86007 2.86925 2.87228 2.87879 2.88543 2.90453 2.91411 2.92924 2.93596 2.94657 2.95659 2.96806 2.97847 2.99343 2.99697 3.02118 3.04190 3.05947 3.07468 3.07892 3.08330 3.10878 3.12271 3.15289 3.16863 3.17688 3.18754 3.19934 3.22998 3.26034 3.26570 3.30595 3.33005 3.33748 3.34634 3.35712 3.38387 3.40252 3.40895 3.45806 3.48351 3.49417 3.51411 3.53414 3.54641 3.57107 3.58558 3.61681 3.62753 3.64796 3.66859 3.70089 3.70672 3.72432 3.73898 3.74621 3.75408 3.75953 3.76641 3.77096 3.78162 3.83466 3.83787 3.85244 3.90129 3.91175 3.91904 3.93820 3.94723 4.04090 4.05794 4.09865 4.11860 4.13816 4.15269 4.16450 4.18313 4.19181 4.22472 4.34514 4.52685 4.68305 4.71425 4.78392 4.80850 4.81853 4.90264 4.92737 5.00502 5.01713 5.04479 5.06726 5.07676 5.09085 5.09783 5.11431 5.12746 5.16802 5.19340 5.21477 5.30587 5.40934 5.70887 5.75196 5.88601 6.23884 6.32077 6.33351 6.35879 6.38107 6.38463 6.40682 6.45798 6.72670 6.73702 8.15641 9.79312 17.31745 17.35375 17.49946 23.45197 23.54936 23.57607 23.81498 23.87991 23.89358 23.89587 23.91139 23.92889 23.99767 24.00497 24.05491 24.07751 24.14055 24.14719 25.86880 26.20587 26.69433 35.39639 35.51278 49.85367 49.88136 49.89232 49.95155 49.97294 49.99988 66.74584 66.75863 66.80807 189.27696 215.79051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl S F F F O O O O O O N 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 0.439760 0.423117 -0.113075 -0.059162 -0.097625 0.094605 -0.151544 -0.169625 -0.059086 0.002488 0.068460 -0.495839 -0.307134 0.680209 -1.270147 -0.412735 0.489731 0.002631 -1.753216 0.026488 0.170208 -1.070195 0.822942 -0.047366 0.142030 0.385384 -0.670620 0.870443 0.169750 0.149508 0.170786 0.357600 0.197771 0.165083 0.155368 0.225579 0.221289 0.246143 -0.00000 -1.0991 0.2017 -2.7433 2.9622 -199.7783 -172.3711 -175.1947 18.4254 10.4689 -2.6131 -17.3302 10.0769 7.2533 18.4254 10.4689 -2.6131 108.6028 -13.2228 -17.7113 -51.9721 -55.6700 -28.7193 19.6586 -19.8079 -17.9858 10.0743 -13051.7761 -4327.1702 -1038.5873 490.4343 149.8532 -4.1492 -4.2909 95.5937 -22.3067 -2545.1890 -2143.3994 -794.5767 33.0517 45.1595 2.7767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2023-03-18T00:00:00.000 0 Electronic spectrum fomesafen CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2296.7383584 RMSD=5.128e-10 PG=C01 [X(C15H10Cl1F3N2O6S1)] 0 -2.8092395174 -3.5088828915 0.8201917623 0 1.957127701 2.6525122597 -0.1933277174 0 -6.1238635627 0.468229736 -0.0989732526 0 -4.8792807086 1.8965328024 0.9657788608 0 -5.0420991426 2.0073223786 -1.1978193373 0 -0.4998666345 -2.3224483288 -0.537960894 0 3.2169044697 0.3897098064 2.7169966881 0 1.3902934121 1.6376023938 -1.0730467723 0 1.2167674334 3.8529051982 0.1631136329 0 5.0222854987 0.4642544673 0.2603481456 0 5.6977328634 -1.5150813306 -0.3237923756 0 2.3013228916 1.9118323059 1.3148286333 0 4.8217785065 -0.7160397099 -0.033258482 0 2.4474124809 -0.4666015511 0.637247252 0 0.7889035237 -1.913202825 -0.3396017279 0 3.428418943 -1.1683076103 -0.0647678593 0 1.1232765947 -0.862648734 0.5136753376 0 2.7475517991 0.6255467309 1.6302781216 0 -1.5480328306 -1.4354057628 -0.4316990232 0 1.7793919056 -2.6316310298 -1.0125125357 0 3.1055604135 -2.2617425172 -0.8657310002 0 -3.7721856054 0.2241649773 -0.2927489171 0 -2.7285057415 -1.8943257422 0.1618728167 0 -1.4878265025 -0.1453848378 -0.9605128119 0 -3.8422910055 -1.0646589337 0.2285287875 0 -2.5959584384 0.6869465259 -0.8821380725 0 3.569395513 3.1295095018 -0.8291932634 0 -4.9551685194 1.144432985 -0.161380642 0 0.3521051448 -0.3318378793 1.0543652813 0 1.4904325885 -3.4526768857 -1.655402093 0 3.8948542938 -2.7848987566 -1.3881042742 0 2.4276252054 2.5869879613 2.0633969518 0 -0.5705931505 0.2120511922 -1.4107612972 0 -4.7532126621 -1.428814035 0.6837724737 0 -2.5458194965 1.688608738 -1.2887579094 0 3.3824853935 3.603683927 -1.7928489181 0 4.0117582002 3.8355922461 -0.1282020218 0 4.1801577907 2.235215017 -0.9288351838 Gaussian 16 18-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H10ClF3N2O6S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.6835095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;3;4;5;12;13;6;7;8;9;10;11;2;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8092,-3.5089,.8202;1.9571,2.6525,-.1933;-6.1239,.4682,-.099;-4.8793,1.8965,.9658;-5.0421,2.0073,-1.1978;-.4999,-2.3224,-.538;3.2169,.3897,2.717;1.3903,1.6376,-1.073;1.2168,3.8529,.1631;5.0223,.4643,.2603;5.6977,-1.5151,-.3238;2.3013,1.9118,1.3148;4.8218,-.716,-.0333;2.4474,-.4666,.6372;.7889,-1.9132,-.3396;3.4284,-1.1683,-.0648;1.1233,-.8626,.5137;2.7476,.6255,1.6303;-1.548,-1.4354,-.4317;1.7794,-2.6316,-1.0125;3.1056,-2.2617,-.8657;-3.7722,.2242,-.2927;-2.7285,-1.8943,.1619;-1.4878,-.1454,-.9605;-3.8423,-1.0647,.2285;-2.596,.6869,-.8821;3.5694,3.1295,-.8292;-4.9552,1.1444,-.1614;.3521,-.3318,1.0544;1.4904,-3.4527,-1.6554;3.8949,-2.7849,-1.3881;2.4276,2.587,2.0634;-.5706,.2121,-1.4108;-4.7532,-1.4288,.6838;-2.5458,1.6886,-1.2888;3.3825,3.6037,-1.7928;4.0118,3.8356,-.1282;4.1802,2.2352,-.9288; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/fomesafen/gaussian/gas/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fomesafen CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 32 19 19 19 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1366 A 1198 A 1198 1765 1366 111 111 3082.5500524009 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0494389388 0.000000 7.855461 0.000000 5.258234 8.371524 0.000000 5.790059 6.975064 2.173185 0.000000 6.283833 7.100313 2.178642 2.172543 0.000000 2.930087 5.559301 6.293642 6.264208 6.309850 0.000000 7.423699 3.895806 9.756321 8.419352 9.281896 5.636039 0.000000 6.907007 1.457823 7.666734 6.597834 6.444217 4.420523 4.388414 0.000000 8.416437 1.454691 8.087619 6.452400 6.665713 6.447738 4.745165 2.542788 0.000000 8.799547 3.793348 11.151940 10.029460 10.285871 6.236760 3.049603 4.043025 5.096506 0.000000 8.812067 5.601606 11.988920 11.188178 11.336456 6.253635 4.362240 5.390253 7.009380 2.171456 0.000000 7.466369 1.715113 8.664098 7.189099 7.761982 5.404500 2.263012 2.570433 2.504091 3.257460 5.095529 0.000000 8.170727 4.424815 11.009718 10.096245 10.298980 5.581683 3.370787 4.289042 5.823223 1.232681 1.220727 3.882750 0.000000 6.076293 3.264828 8.653479 7.705373 8.098182 3.675831 2.377130 2.910375 4.516351 2.763787 3.547885 2.477379 2.479801 0.000000 4.103407 4.715071 7.315427 6.953159 7.078676 1.366659 4.532261 3.675300 5.803774 4.892215 4.924973 4.433446 4.217953 2.407808 0.000000 6.720850 4.096326 9.691518 8.914771 9.116913 4.121575 3.195367 3.611608 5.491440 2.304641 2.310223 3.558215 1.465261 1.395561 2.756346 0.000000 4.749862 3.681239 7.393755 6.621795 7.012689 2.423128 3.287294 2.973254 4.729491 4.126393 4.696027 3.118876 3.741597 1.387609 1.394113 2.396186 0.000000 6.973355 2.838820 9.039749 7.760512 8.401553 4.892613 1.207008 3.189729 3.861569 2.660289 4.135728 1.397555 2.978192 1.506314 3.763240 2.560210 2.469777 0.000000 2.730784 5.390180 4.967168 4.914466 4.964657 1.377239 5.995828 4.299822 5.997012 6.874352 7.247007 5.391837 6.422674 4.247918 2.387057 4.997104 2.890965 5.191466 0.000000 5.018358 5.350217 8.538451 8.291913 8.251483 2.348577 5.010407 4.287355 6.614216 4.660584 4.132120 5.131470 3.726197 2.802733 1.396429 2.399755 2.426733 4.304751 3.583302 0.000000 6.275552 5.091260 9.655202 9.187131 9.204323 3.620804 4.458535 4.264975 6.481896 3.517520 2.751465 4.777067 2.455120 2.432002 2.401081 1.393334 2.790999 3.833363 4.746277 1.384588 0.000000 4.012673 6.223487 2.372236 2.367777 2.368857 4.153726 7.611396 5.409053 6.185889 8.815117 9.628359 6.505385 8.649135 6.326567 5.037268 7.337551 5.079078 6.809267 2.778550 6.284397 7.335628 0.000000 1.745479 6.538736 4.144655 4.432009 4.735434 2.374845 6.862462 5.564535 6.971072 8.102306 8.448739 6.412123 7.644163 5.390223 3.553027 6.203724 4.003043 6.204287 1.398732 4.716348 5.935258 2.404985 0.000000 4.028667 4.503833 4.755167 4.402498 4.162129 2.427802 5.995406 3.387519 4.956177 6.651595 7.342598 4.875138 6.402856 4.259357 2.948595 5.100804 3.083108 5.024437 1.395501 4.105952 5.058375 2.408479 2.420295 0.000000 2.718730 6.901346 2.768136 3.222971 3.593199 3.652580 7.624953 6.031273 7.055550 8.995516 9.566608 6.912564 8.675031 6.331279 4.742443 7.277361 4.977849 6.946058 2.415983 5.966482 7.134638 1.392017 1.390434 2.793275 0.000000 4.533034 5.006845 3.620400 3.176705 2.797615 3.683547 6.843354 4.102487 5.064852 7.706653 8.599186 5.505486 7.596828 5.392105 4.302605 6.356350 4.264065 5.905007 2.409444 5.493054 6.418906 1.394653 2.787561 1.388119 2.419721 0.000000 9.352845 1.797570 10.078438 8.724809 8.692125 6.809373 4.495132 2.652119 2.653834 3.225147 5.133953 2.772648 4.121920 4.042438 5.779255 4.367545 4.870741 3.604755 6.869099 6.035599 5.411292 7.913761 8.116939 6.026415 8.581545 6.631780 0.000000 5.217456 7.074967 1.351663 1.357167 1.351422 5.657808 8.696979 6.429560 6.747882 10.009500 10.981061 7.444781 9.953214 7.617837 6.509628 8.697278 6.436736 7.925351 4.282197 7.767715 8.779151 1.504526 3.781081 3.784799 2.504119 2.508916 8.778080 0.000000 4.488045 3.610981 6.626347 5.686904 6.296145 2.687729 3.389993 3.079353 4.365094 4.803625 5.645805 2.983513 4.616115 2.140668 2.152824 3.378735 1.081116 2.643185 2.652692 3.405610 3.872056 4.374201 3.567643 2.734931 4.337279 3.671382 5.087207 5.641327 0.000000 4.961744 6.295141 8.704797 8.721117 8.526133 2.547034 6.071451 5.124462 7.533487 5.611277 4.819630 6.185287 4.606343 3.884417 2.143234 3.391792 3.398227 5.385903 3.846960 1.082091 2.156512 6.562861 4.850813 4.504562 6.139199 5.867965 6.951970 8.056754 4.286988 0.000000 7.095463 5.894719 10.612229 10.219687 10.142521 4.500020 5.233508 5.092210 7.323856 3.813855 2.448585 5.648404 2.641017 3.401711 3.392070 2.140595 3.872138 4.696602 5.688661 2.154006 1.081458 8.308897 6.860353 6.010251 8.089261 7.378371 5.949666 9.760502 4.953205 2.509705 0.000000 8.132033 2.306180 9.071546 7.421076 8.171189 6.280114 2.424497 3.437247 2.584531 3.806474 5.763614 1.015944 4.586712 3.370268 5.358314 4.430905 4.000369 2.034010 6.181506 6.092242 5.705223 7.040739 7.091097 5.651606 7.484191 6.125580 3.156746 7.844504 3.720951 7.154394 6.551549 0.000000 4.882012 3.718517 5.711850 5.200982 4.823143 2.681505 5.604916 2.447718 4.350581 5.842645 6.592147 4.308828 5.642388 3.709888 2.740861 4.439503 2.779862 4.519843 2.151294 3.710466 4.464395 3.391208 3.400969 1.082498 3.875728 2.146409 5.097969 4.653471 2.687757 4.211640 5.377959 5.167148 0.000000 2.850321 7.902860 2.467823 3.339664 3.928215 4.514661 8.424001 7.087453 7.988010 9.966111 10.499757 7.831004 9.628221 7.264779 5.656587 8.219931 5.906150 7.834395 3.393744 6.855587 8.053263 2.156003 2.142083 3.874740 1.081496 3.403273 9.609016 2.716003 5.234975 6.967845 8.995593 8.342330 4.957198 0.000000 5.615245 4.733457 3.963245 3.251340 2.518186 4.564888 7.137380 3.942349 4.577026 7.821444 8.896682 5.506658 7.851122 5.769471 4.999432 6.734363 4.818708 6.137642 3.389630 6.119496 6.908134 2.154206 3.869770 2.142575 3.400512 1.082211 6.299464 2.715156 4.239151 6.546646 7.842475 6.064584 2.469135 4.299045 0.000000 9.785400 2.344108 10.152387 8.875876 8.595118 7.194890 5.540375 2.890055 2.928862 4.093969 5.806914 3.699856 4.881366 4.831868 6.266948 5.075458 5.511098 4.581511 7.180192 6.485213 5.944700 8.053618 8.449453 6.202277 8.836107 6.714056 1.090142 8.844551 5.725222 7.306913 6.421863 4.100739 5.222642 9.881765 6.250314 0.000000 10.068107 2.371798 10.680394 9.165551 9.298332 7.644876 4.538838 3.549080 2.810185 3.540912 5.613419 2.951064 4.624122 4.641332 6.593946 5.038186 5.552369 3.872320 7.667255 6.898583 6.208271 8.582498 8.851399 6.840055 9.264222 7.358282 1.088865 9.362116 5.670891 7.861825 6.740321 2.978522 5.981049 10.256607 6.997017 1.794663 0.000000 9.214414 2.378439 10.487314 9.261625 9.228993 6.544288 4.198314 2.856796 3.548374 2.293390 4.090701 2.944253 3.150181 3.571391 5.390470 3.591057 4.584988 3.345512 6.821493 5.427418 4.623999 8.227314 8.122338 6.147707 8.751477 6.950904 1.087530 9.232171 5.017652 6.333612 5.049145 3.485480 5.186047 9.789317 6.757743 1.804303 1.797381 0.000000 C15H10ClF3N2O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.6835095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;3;4;5;12;13;6;7;8;9;10;11;2;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0F0F0F0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0567,3.4055,.7857;-2.0111,-2.5142,-.2062;6.1719,-.7648,.0423;4.8265,-2.098,1.1077;5.035,-2.2699,-1.0479;.7196,2.312,-.6028;-3.2158,-.117,2.6185;-1.3691,-1.5528,-1.0944;-1.3457,-3.7435,.1963;-4.9631,-.1542,.1194;-5.516,1.8437,-.527;-2.3507,-1.7196,1.2753;-4.6919,1.0061,-.1961;-2.3513,.646,.5398;-.5938,1.9774,-.4278;-3.2757,1.3821,-.2027;-1.005,.9674,.4407;-2.734,-.404,1.5497;1.7153,1.3729,-.4497;-1.5274,2.7314,-1.1418;-2.8749,2.4368,-1.0202;3.8422,-.3998,-.2165;2.9043,1.7821,.1628;1.598,.0755,-.9501;3.9696,.8957,.2766;2.6571,-.813,-.8247;-3.6311,-2.9193,-.8716;4.9701,-1.3787,-.0341;-.277,.4092,1.0128;-1.179,3.5199,-1.7959;-3.6218,2.9887,-1.5742;-2.5314,-2.3687,2.0358;.6738,-.2431,-1.4151;4.8877,1.2215,.7463;2.5625,-1.8201,-1.2093;-3.4471,-3.4261,-1.819;-4.1278,-3.5834,-.1659;-4.1899,-1.9962,-1.0071; 0.2382569 0.0910748 0.0724534 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= 1198 RedAO= T EigKep= 1.05D-06 NBF= 1198 NBsUse= 1191 1.00D-06 EigRej= 9.21D-07 NBFU= 1191 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= 1331 1331 1331 1331 1331 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2296.74146832515 -2296.81770388612 -0.076235560979 -2296.88854751862 -0.070843632491 -2296.89566712104 -0.007119602419 -2296.89606364709 -0.000396526050 -2296.89611153845 -0.000047891364 -2296.89612596482 -0.000014426370 -2296.89612763457 -0.000001669754 -2296.89612785305 -0.000000218472 -2296.89612787394 -0.000000020898 -2296.89612787478 -0.000000000838 -2296.89612787520 -0.000000000420 -2296.89612787507 0.000000000128 -2296.89612787501 0.000000000067 -2296.89612788 14 2.289483901056e+03 -1.157963879641e+04 3.910758154013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771107904 LenY= 3769240582 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. PT58798.800S 2023-03-18T05:16:47.000 -101.57607 -89.08803 -24.72484 -24.72405 -24.71953 -19.21397 -19.18589 -19.18428 -19.15749 -19.15372 -19.14413 -14.57869 -14.39382 -10.44024 -10.33331 -10.29141 -10.28450 -10.26880 -10.26666 -10.24803 -10.23437 -10.23176 -10.22800 -10.22617 -10.22266 -10.22215 -10.21762 -10.21460 -9.49073 -8.14322 -7.25485 -7.24593 -7.24535 -6.10779 -6.10503 -6.10474 -1.32518 -1.25810 -1.24075 -1.23551 -1.14957 -1.13436 -1.09520 -1.08440 -1.04317 -0.95802 -0.93121 -0.92041 -0.87578 -0.84405 -0.82233 -0.80913 -0.80270 -0.77634 -0.74982 -0.72259 -0.70070 -0.68251 -0.66774 -0.65393 -0.64380 -0.62093 -0.60626 -0.60575 -0.59313 -0.58866 -0.58589 -0.57011 -0.56446 -0.55338 -0.53690 -0.53019 -0.52362 -0.51982 -0.50157 -0.49370 -0.49121 -0.48691 -0.48410 -0.48154 -0.47870 -0.47100 -0.46754 -0.46345 -0.46200 -0.45612 -0.45321 -0.45003 -0.44109 -0.44041 -0.42692 -0.42267 -0.41075 -0.40307 -0.39850 -0.39326 -0.38250 -0.36766 -0.36517 -0.35529 -0.35023 -0.34584 -0.34399 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0.31734 0.31890 0.32145 0.32386 0.32657 0.32702 0.33343 0.33368 0.33451 0.33940 0.34159 0.34424 0.34482 0.35078 0.35489 0.35497 0.36106 0.36497 0.36567 0.36827 0.37156 0.37367 0.37427 0.37911 0.38306 0.38622 0.38732 0.38881 0.39205 0.39328 0.39958 0.40253 0.40679 0.40968 0.41185 0.41415 0.41588 0.41883 0.42011 0.43016 0.43092 0.43613 0.43638 0.44069 0.44289 0.44723 0.45093 0.45337 0.45947 0.46034 0.46779 0.47118 0.47270 0.47525 0.47941 0.48557 0.48663 0.49224 0.49558 0.50335 0.50526 0.50830 0.51013 0.51135 0.52310 0.52672 0.53090 0.53322 0.53691 0.54100 0.54246 0.54721 0.54994 0.55541 0.56167 0.56472 0.56823 0.57027 0.57131 0.57467 0.57667 0.58132 0.58561 0.59008 0.59419 0.59544 0.59846 0.60401 0.60873 0.61566 0.61810 0.62072 0.62452 0.62868 0.63162 0.63560 0.63694 0.64723 0.65434 0.65449 0.65878 0.66217 0.66676 0.67052 0.67664 0.67925 0.68191 0.68993 0.69453 0.69556 0.69815 0.70207 0.70506 0.70789 0.71539 0.71700 0.72266 0.72912 0.73230 0.73613 0.74436 0.74850 0.75515 0.75787 0.76006 0.76094 0.76920 0.77528 0.77921 0.78032 0.78356 0.78998 0.79425 0.80241 0.80666 0.81303 0.81527 0.82335 0.83241 0.83710 0.83902 0.84256 0.85144 0.85697 0.85932 0.86383 0.86996 0.87557 0.87968 0.88003 0.88736 0.89278 0.89969 0.90196 0.90872 0.91854 0.92482 0.92590 0.93315 0.93733 0.94340 0.95427 0.95687 0.95798 0.96221 0.96889 0.97622 0.97941 0.98461 0.99261 1.00016 1.00309 1.00568 1.00948 1.01117 1.02076 1.02936 1.03950 1.04410 1.04760 1.05317 1.05753 1.06312 1.06536 1.07182 1.07333 1.07860 1.08350 1.08756 1.09419 1.09967 1.10381 1.10718 1.10785 1.11571 1.11863 1.12434 1.13075 1.13177 1.13325 1.14057 1.14306 1.14507 1.14965 1.15220 1.15839 1.16112 1.16863 1.17165 1.17477 1.17595 1.17944 1.18774 1.18826 1.19206 1.19607 1.20054 1.20757 1.21210 1.21391 1.21947 1.22036 1.22870 1.22956 1.23393 1.23833 1.24065 1.24988 1.25533 1.25676 1.26072 1.26410 1.26725 1.26936 1.27754 1.28298 1.28441 1.28606 1.29006 1.29517 1.30046 1.30467 1.30698 1.31326 1.31775 1.32077 1.32536 1.32725 1.33220 1.33330 1.34171 1.34398 1.34411 1.35404 1.35462 1.36110 1.36259 1.36772 1.37272 1.37969 1.38331 1.38512 1.39131 1.39338 1.39875 1.40288 1.41088 1.42115 1.42292 1.42556 1.42664 1.43363 1.43491 1.43978 1.44971 1.45059 1.45251 1.45901 1.46203 1.46881 1.47128 1.47260 1.48030 1.48648 1.49109 1.49643 1.50033 1.50349 1.51451 1.52134 1.52462 1.53134 1.53747 1.54490 1.54942 1.55627 1.56185 1.56602 1.57677 1.58809 1.58842 1.59380 1.60097 1.60804 1.61473 1.61908 1.62193 1.62904 1.63367 1.64418 1.65075 1.65406 1.66232 1.66952 1.67783 1.67934 1.68467 1.68851 1.69478 1.69918 1.70298 1.70877 1.71135 1.71974 1.73485 1.74502 1.74711 1.75214 1.76423 1.77285 1.77431 1.78264 1.78727 1.79423 1.80486 1.81221 1.82193 1.82914 1.83696 1.85662 1.86604 1.87368 1.88278 1.89513 1.90083 1.90665 1.91066 1.91602 1.92813 1.93711 1.94741 1.95634 1.96323 1.96654 1.97219 1.98446 1.98480 1.99370 1.99502 2.01091 2.01339 2.01825 2.02682 2.03219 2.04145 2.05018 2.05684 2.06570 2.07619 2.09323 2.09718 2.09924 2.10146 2.11376 2.11813 2.13137 2.14633 2.15123 2.15740 2.16460 2.16946 2.17520 2.18518 2.19694 2.21233 2.21640 2.22610 2.22668 2.23342 2.24448 2.26004 2.26608 2.27671 2.29272 2.29397 2.30252 2.30764 2.31949 2.32451 2.32678 2.33578 2.35195 2.35889 2.36908 2.37769 2.38335 2.39271 2.39953 2.40836 2.41575 2.42083 2.42744 2.43455 2.45346 2.46121 2.47379 2.47886 2.49272 2.49950 2.51553 2.53138 2.53601 2.54271 2.56252 2.58238 2.59389 2.59590 2.61055 2.61955 2.62055 2.63171 2.65135 2.65982 2.66737 2.68260 2.69126 2.71226 2.71358 2.73172 2.73684 2.75017 2.76534 2.77615 2.78348 2.78788 2.79535 2.80977 2.82450 2.82877 2.83112 2.84470 2.85160 2.85587 2.86537 2.87227 2.87677 2.88224 2.89068 2.90283 2.90880 2.91924 2.92018 2.92836 2.93764 2.94107 2.95426 2.96097 2.96382 2.96909 2.98305 3.00297 3.01533 3.02612 3.03988 3.04152 3.05308 3.06649 3.07773 3.08280 3.09389 3.10706 3.11302 3.12246 3.12354 3.13304 3.13795 3.14046 3.15226 3.15860 3.16110 3.16592 3.17156 3.18544 3.19220 3.20110 3.20664 3.20983 3.22433 3.23416 3.24196 3.24937 3.25511 3.26115 3.26968 3.28714 3.30181 3.30671 3.31867 3.33544 3.33616 3.34338 3.35007 3.35520 3.36284 3.36566 3.37342 3.38094 3.38966 3.39111 3.39809 3.40949 3.41648 3.42229 3.43237 3.43833 3.44960 3.45171 3.46301 3.47274 3.47362 3.47952 3.48155 3.48737 3.50106 3.51611 3.51843 3.52618 3.53450 3.54199 3.54635 3.55641 3.55911 3.57435 3.57957 3.58574 3.58913 3.59488 3.60256 3.61584 3.62094 3.62605 3.63240 3.63561 3.64576 3.65172 3.65672 3.66528 3.66740 3.67488 3.68263 3.68725 3.69838 3.70278 3.71266 3.71581 3.72038 3.73670 3.74223 3.74783 3.76331 3.76792 3.78725 3.79536 3.81626 3.82342 3.84144 3.84895 3.86681 3.87202 3.88231 3.89148 3.90994 3.91668 3.92546 3.94055 3.96173 3.97187 3.99552 4.00846 4.01485 4.02463 4.04994 4.06025 4.07295 4.07747 4.08645 4.11067 4.11956 4.13454 4.13776 4.14547 4.16667 4.17199 4.20181 4.21472 4.22447 4.23781 4.23996 4.24140 4.24806 4.25345 4.25527 4.26441 4.28462 4.29814 4.29999 4.31397 4.32357 4.33535 4.34164 4.34933 4.36046 4.37034 4.37967 4.38243 4.39206 4.41022 4.41395 4.43212 4.44204 4.44983 4.46902 4.47762 4.48998 4.50176 4.51312 4.52642 4.53485 4.55554 4.57869 4.59428 4.60138 4.61197 4.63051 4.64488 4.64633 4.65835 4.66864 4.67811 4.68433 4.68801 4.69673 4.70336 4.70879 4.71910 4.73291 4.74444 4.75268 4.76124 4.76351 4.78949 4.79711 4.80741 4.82316 4.82967 4.84957 4.85732 4.88528 4.90538 4.92393 4.93885 4.94285 4.95837 4.96581 4.97656 4.99875 5.01940 5.02109 5.02612 5.03167 5.04267 5.04831 5.05583 5.06829 5.08079 5.08322 5.10059 5.11026 5.12118 5.13567 5.14047 5.14830 5.15778 5.16176 5.16596 5.17628 5.18191 5.20829 5.22047 5.22915 5.24700 5.26346 5.26517 5.28230 5.28652 5.30286 5.31521 5.31962 5.33369 5.36587 5.37987 5.39112 5.42188 5.43514 5.45191 5.45536 5.47337 5.48660 5.50655 5.52826 5.54066 5.54884 5.59665 5.60401 5.60741 5.62073 5.64107 5.64910 5.67408 5.67787 5.67852 5.69776 5.70494 5.73012 5.74982 5.77557 5.77852 5.79530 5.85835 5.85840 5.87523 5.89167 5.90730 5.91106 5.93387 5.94545 5.96176 6.01232 6.03049 6.10422 6.11423 6.19237 6.20493 6.23975 6.32253 6.35550 6.39497 6.41449 6.43244 6.46597 6.47080 6.47893 6.51891 6.52615 6.52722 6.57404 6.57707 6.58261 6.58794 6.59559 6.60316 6.61261 6.61702 6.62246 6.66568 6.66943 6.67547 6.71513 6.72578 6.72893 6.74892 6.78024 6.82457 6.82970 6.84004 6.84231 6.87963 6.90112 6.92062 6.97858 7.04766 7.07745 7.09505 7.12325 7.14802 7.15147 7.16229 7.16929 7.17548 7.18153 7.20263 7.21784 7.23948 7.24947 7.26233 7.27194 7.28106 7.29142 7.31407 7.32858 7.33712 7.33869 7.34257 7.35347 7.36726 7.38426 7.40858 7.42738 7.44137 7.44439 7.45942 7.46674 7.48364 7.50487 7.50789 7.52028 7.54485 7.56957 7.58961 7.60226 7.63641 7.64474 7.66494 7.67880 7.68015 7.68745 7.69301 7.72103 7.80683 7.82933 7.83425 7.83715 7.84706 7.86007 7.88453 7.90052 7.92717 7.93633 7.93957 7.98082 7.99588 8.03540 8.06175 8.08716 8.09288 8.10016 8.15336 8.19111 8.25516 8.28425 8.30352 8.33812 8.38150 8.39024 8.42949 8.46669 8.50724 8.63522 8.71691 8.98203 9.08896 9.11572 9.14609 9.34913 9.37281 10.08279 10.25726 10.32438 10.39948 10.46599 10.58170 10.73581 10.88169 11.18950 11.21311 11.22876 14.28836 14.31544 14.32620 14.32946 14.37816 14.38341 14.40105 14.40369 14.40744 14.43129 14.43609 14.45017 14.45891 14.46045 14.49950 14.52417 14.59165 14.59359 14.59726 14.62381 14.66580 14.67878 14.77899 14.82469 14.87346 14.97886 15.05930 15.08344 15.09500 15.40934 17.80507 17.88317 18.13757 19.28188 19.29152 19.30592 19.34155 19.34380 19.34903 19.36255 19.36700 19.39492 19.44522 19.44972 19.45732 19.61892 19.84567 19.85680 23.98045 24.10232 24.14566 24.41368 24.90109 24.93495 24.97206 24.98539 25.09392 25.32664 25.34335 25.38958 25.41429 25.76250 25.77630 26.14589 27.08587 28.42876 35.93633 36.14160 50.04591 50.14066 50.26320 50.31673 50.47855 50.51835 66.95753 67.02719 67.04454 190.14661 216.09496 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl S F F F O O O O O O N 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 -0.358243 0.672713 -0.509596 -0.441154 -0.487028 -0.718955 -0.689787 -0.341977 -0.405110 -0.351111 -0.327026 -0.656054 -0.189647 0.498533 0.156927 0.222600 -0.309596 1.087885 0.283131 0.107419 -0.087536 0.096186 0.829533 -0.327177 -0.584939 -0.119274 -0.438244 1.541860 0.170978 0.155991 0.175352 0.223308 0.185310 0.158775 0.155081 0.186131 0.187801 0.246938 -0.00000 -0.9643 0.1570 -2.6927 2.8645 -197.4958 -170.9173 -174.1799 17.7208 10.0664 -2.8105 -16.6314 9.9470 6.6844 17.7208 10.0664 -2.8105 105.9781 -17.8199 -17.5083 -50.0940 -55.7250 -28.1844 20.4081 -20.6343 -16.9408 9.9152 -12895.4689 -4289.0306 -1034.0519 469.4701 142.7738 -8.7285 -7.3769 94.1778 -21.5230 -2528.7256 -2131.1882 -791.7975 30.4470 41.7408 0.8464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2023-03-18T00:00:00.000 0 Single Point fomesafen CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2296.8961279 RMSD=2.259e-09 Dipole=0.4088239,-0.0654446,-1.0481626 Quadrupole=-13.3244734,8.8394782,4.4849952,11.8057573,-8.3217756,1.8908907 PG=C01 [X(C15H10Cl1F3N2O6S1)] 0 -2.8092395174 -3.5088828915 0.8201917623 0 1.957127701 2.6525122597 -0.1933277174 0 -6.1238635627 0.468229736 -0.0989732526 0 -4.8792807086 1.8965328024 0.9657788608 0 -5.0420991426 2.0073223786 -1.1978193373 0 -0.4998666345 -2.3224483288 -0.537960894 0 3.2169044697 0.3897098064 2.7169966881 0 1.3902934121 1.6376023938 -1.0730467723 0 1.2167674334 3.8529051982 0.1631136329 0 5.0222854987 0.4642544673 0.2603481456 0 5.6977328634 -1.5150813306 -0.3237923756 0 2.3013228916 1.9118323059 1.3148286333 0 4.8217785065 -0.7160397099 -0.033258482 0 2.4474124809 -0.4666015511 0.637247252 0 0.7889035237 -1.913202825 -0.3396017279 0 3.428418943 -1.1683076103 -0.0647678593 0 1.1232765947 -0.862648734 0.5136753376 0 2.7475517991 0.6255467309 1.6302781216 0 -1.5480328306 -1.4354057628 -0.4316990232 0 1.7793919056 -2.6316310298 -1.0125125357 0 3.1055604135 -2.2617425172 -0.8657310002 0 -3.7721856054 0.2241649773 -0.2927489171 0 -2.7285057415 -1.8943257422 0.1618728167 0 -1.4878265025 -0.1453848378 -0.9605128119 0 -3.8422910055 -1.0646589337 0.2285287875 0 -2.5959584384 0.6869465259 -0.8821380725 0 3.569395513 3.1295095018 -0.8291932634 0 -4.9551685194 1.144432985 -0.161380642 0 0.3521051448 -0.3318378793 1.0543652813 0 1.4904325885 -3.4526768857 -1.655402093 0 3.8948542938 -2.7848987566 -1.3881042742 0 2.4276252054 2.5869879613 2.0633969518 0 -0.5705931505 0.2120511922 -1.4107612972 0 -4.7532126621 -1.428814035 0.6837724737 0 -2.5458194965 1.688608738 -1.2887579094 0 3.3824853935 3.603683927 -1.7928489181 0 4.0117582002 3.8355922461 -0.1282020218 0 4.1801577907 2.235215017 -0.9288351838