Gaussian 16 GINC-BELVIS28 APULGAR Optimization fomesafen CONF21 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:-.8047,-.5969,-2.4786;1.4851,2.3539,-.0338;-6.1442,.2228,.2219;-4.9139,1.492,1.4399;-5.0364,1.8302,-.684;-.6535,-2.67,-.3771;2.9064,.1656,2.8265;.2839,1.6158,-.3473;1.4513,3.7725,.2333;4.7677,.2181,.4824;5.4675,-1.7505,.0083;2.1844,1.713,1.3644;4.5934,-.9522,.2249;2.2002,-.6816,.7495;.6092,-2.2234,-.1777;3.2174,-1.4087,.1397;.8923,-1.1076,.6009;2.4842,.42,1.7324;-1.6882,-1.7924,-.2344;1.633,-2.9527,-.7686;2.9402,-2.5473,-.6011;-3.8211,-.0492,.0571;-1.8742,-.7603,-1.1464;-2.5782,-1.9583,.8145;-2.935,.1181,-.9946;-3.6479,-1.0952,.9568;2.6804,2.0305,-1.309;-4.9816,.8831,.2522;.0962,-.5634,1.0894;1.3982,-3.8221,-1.3669;3.7436,-3.101,-1.0651;2.4175,2.419,2.0544;-2.4266,-2.7717,1.5113;-3.0516,.9227,-1.706;-4.3372,-1.2389,1.778;2.756,.9614,-1.4858;2.3098,2.5209,-2.2078;3.6433,2.4449,-1.0254; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890417/Gau-3846.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890417/" 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 CONF21 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 1.7162 1.4442 1.444 1.6897 1.7774 1.3374 1.3364 1.3328 1.3542 1.3642 1.2001 1.2109 1.2034 1.3773 1.0143 1.4522 1.3911 1.3836 1.5034 1.3897 1.389 1.3864 1.081 1.3898 1.3856 1.3788 1.0811 1.0803 1.3854 1.3905 1.5013 1.3856 1.3819 1.0817 1.0803 1.0817 1.0863 1.0889 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 121.5161 109.2669 108.0976 103.2531 109.1011 104.2616 118.661 131.8525 113.2061 114.9405 125.0842 116.9209 117.975 118.893 122.1082 118.3183 122.4962 116.8391 120.6509 120.18 118.6174 121.1557 119.9956 119.5167 120.4868 121.2766 120.4736 118.173 120.7056 119.2965 119.978 119.5201 119.8389 120.6342 119.7295 120.1119 120.142 120.1555 121.2005 118.6439 119.7772 120.1192 120.0919 120.0289 119.1853 120.7847 119.7542 121.3858 118.8601 119.9758 120.783 119.2385 110.0406 106.3439 109.8488 109.4257 110.8776 110.2022 106.804 107.413 111.249 107.6117 111.0525 112.4436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49.0414 -130.5877 179.676 0.0468 -66.3233 114.0475 -48.9165 69.5013 -171.2589 177.0435 -64.5387 54.7011 67.2671 -174.3151 -55.0753 23.571 -157.7746 69.1633 -112.4566 -174.9521 1.8748 4.672 -178.5011 -20.7571 156.7839 160.7806 -21.6784 177.1124 -0.3652 -12.5043 170.0182 -1.7529 178.5812 -172.503 7.831 -70.9747 112.1718 99.4615 -77.3919 -178.7862 0.8765 2.6095 -177.7278 -179.9859 0.9572 -1.3051 179.638 -175.8559 2.6653 1.6601 -179.8187 0.7771 179.5355 -177.5921 1.1664 -178.6232 1.0181 -0.2311 179.4102 -0.8135 -179.3342 178.2358 -0.2849 -0.0569 179.9038 -179.9893 -0.0286 0.9901 -179.6175 -179.0758 0.3167 121.0087 -120.1719 0.4765 -58.9248 59.8947 -179.4569 177.7354 -2.2263 -1.0188 179.0195 -0.8432 179.755 179.5213 0.1195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3193.3579512845 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= 1.49D-06 NBF= 692 NBsUse= 688 1.00D-06 EigRej= 9.23D-07 NBFU= 688 Berny optimization. local minimum Step number 44 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00111 0.00451 0.00694 0.00881 0.01240 0.01529 0.01682 0.01973 0.02068 0.02138 0.02160 0.02188 0.02247 0.02269 0.02274 0.02286 0.02298 0.02303 0.02317 0.02321 0.02347 0.02422 0.02602 0.03279 0.04235 0.05377 0.06003 0.06469 0.08138 0.09114 0.09733 0.10674 0.11607 0.12182 0.13474 0.15161 0.15529 0.15751 0.15809 0.15893 0.15976 0.15996 0.15997 0.16016 0.16262 0.18473 0.21292 0.22119 0.22297 0.22438 0.23256 0.23382 0.24006 0.24348 0.24547 0.24747 0.24834 0.24992 0.25157 0.25307 0.25459 0.25947 0.26527 0.27689 0.28403 0.29402 0.31210 0.32226 0.32525 0.33350 0.34192 0.34966 0.35266 0.35345 0.35769 0.35815 0.35839 0.35925 0.36000 0.36095 0.36657 0.38048 0.43139 0.43565 0.43884 0.44401 0.44670 0.45273 0.46621 0.47561 0.47755 0.48099 0.48356 0.48978 0.49347 0.50458 0.52118 0.55498 0.57394 0.57676 0.58081 0.76085 0.92069 0.98398 0.99464 1.03255 1.04933 -3.80658193e-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 3.30184 2.75439 2.75063 3.24666 3.39686 2.56581 2.55479 2.54829 2.59147 2.61406 2.28418 2.32250 2.30829 2.62273 1.91962 2.77776 2.64308 2.62388 2.85021 2.63833 2.63342 2.62937 2.04163 2.64322 2.62850 2.62034 2.04479 2.04415 2.62878 2.63547 2.84577 2.62481 2.62456 2.04604 2.04262 2.04522 2.05525 2.05975 2.05563 2.11255 1.90381 1.89597 1.79751 1.91623 1.81325 2.05229 2.31125 1.96130 2.00782 2.18167 2.04049 2.06030 2.07063 2.12459 2.08009 2.12663 2.04311 2.11336 2.09734 2.06250 2.12083 2.09136 2.09273 2.09853 2.10789 2.11213 2.06231 2.11649 2.07018 2.09616 2.08066 2.08213 2.11951 2.08688 2.07969 2.11591 2.10811 2.09054 2.08366 2.10305 2.08549 2.09464 2.09564 2.06684 2.12066 2.08528 2.10836 2.08947 2.08620 2.09745 2.09937 1.89160 1.84302 1.89251 1.93206 1.94866 1.95154 1.86021 1.86514 1.94366 1.87702 1.95063 1.96170 1.02859 -2.19934 -2.98965 0.06561 -0.99089 2.06436 -0.79226 1.27857 -2.91054 -3.13795 -1.06712 1.02695 1.23275 -2.97961 -0.88553 0.44487 -2.71064 1.19858 -1.97164 3.13218 -0.05343 0.07872 -3.10690 -0.46501 2.60159 2.71574 -0.50084 3.02454 -0.03950 -0.25273 2.96641 -0.02057 -3.12600 -3.03000 0.14775 -1.10424 2.08149 1.90095 -1.19651 -3.08737 0.01793 0.06869 -3.10919 3.09936 0.00229 -0.05604 3.13008 -3.01343 0.08848 0.05211 -3.12917 0.00106 3.13902 -3.11149 0.02647 -3.12811 0.02438 -0.01479 3.13770 -0.00403 -3.10509 3.09205 -0.00901 -0.00655 -3.13484 -3.10312 0.05179 0.01816 3.14027 3.11490 -0.04617 1.68550 -2.51924 -0.40674 -1.41169 0.66674 2.77925 3.12226 -0.03250 -0.01574 3.11269 -0.00735 -3.12944 3.12300 0.00091 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00000 -0.00003 -0.00017 0.00010 -0.00016 0.00011 -0.00016 0.00011 0.00001 0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00005 -0.00004 0.00003 0.00005 0.00019 0.00023 -0.00009 -0.00004 0.00007 0.00009 0.00006 0.00008 0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00008 -0.00013 -0.00009 -0.00013 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00009 0.00011 -0.00000 -0.00002 -0.00008 -0.00010 -0.00028 -0.00024 -0.00027 -0.00020 -0.00016 -0.00019 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 3.30185 2.75440 2.75064 3.24665 3.39686 2.56580 2.55478 2.54832 2.59148 2.61407 2.28418 2.32250 2.30829 2.62272 1.91962 2.77775 2.64308 2.62388 2.85022 2.63832 2.63342 2.62938 2.04163 2.64324 2.62848 2.62034 2.04479 2.04415 2.62881 2.63545 2.84576 2.62479 2.62459 2.04604 2.04262 2.04522 2.05525 2.05975 2.05563 2.11255 1.90382 1.89597 1.79751 1.91624 1.81322 2.05228 2.31124 1.96131 2.00785 2.18166 2.04048 2.06030 2.07062 2.12460 2.08008 2.12663 2.04311 2.11336 2.09734 2.06251 2.12083 2.09136 2.09273 2.09852 2.10789 2.11213 2.06231 2.11647 2.07019 2.09617 2.08066 2.08213 2.11951 2.08688 2.07969 2.11591 2.10812 2.09051 2.08368 2.10304 2.08550 2.09464 2.09563 2.06685 2.12064 2.08527 2.10835 2.08949 2.08620 2.09745 2.09937 1.89160 1.84302 1.89251 1.93206 1.94865 1.95155 1.86024 1.86516 1.94365 1.87702 1.95063 1.96166 1.02842 -2.19925 -2.98981 0.06571 -0.99105 2.06447 -0.79224 1.27859 -2.91051 -3.13794 -1.06711 1.02697 1.23276 -2.97959 -0.88551 0.44483 -2.71068 1.19861 -1.97159 3.13237 -0.05320 0.07863 -3.10694 -0.46494 2.60168 2.71580 -0.50076 3.02456 -0.03950 -0.25272 2.96640 -0.02055 -3.12600 -3.02998 0.14775 -1.10432 2.08136 1.90086 -1.19664 -3.08739 0.01794 0.06867 -3.10919 3.09936 0.00230 -0.05603 3.13009 -3.01345 0.08845 0.05211 -3.12917 0.00106 3.13902 -3.11151 0.02645 -3.12811 0.02439 -0.01478 3.13772 -0.00403 -3.10509 3.09205 -0.00901 -0.00655 -3.13481 -3.10303 0.05189 0.01816 3.14025 3.11482 -0.04628 1.68523 -2.51949 -0.40701 -1.41189 0.66658 2.77906 3.12226 -0.03252 -0.01573 3.11267 -0.00736 -3.12943 3.12298 0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000502 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.208988e-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 1.7473 1.4576 1.4556 1.7181 1.7975 1.3578 1.3519 1.3485 1.3713 1.3833 1.2087 1.229 1.2215 1.3879 1.0158 1.4699 1.3987 1.3885 1.5083 1.3961 1.3935 1.3914 1.0804 1.3987 1.3909 1.3866 1.0821 1.0817 1.3911 1.3946 1.5059 1.389 1.3889 1.0827 1.0809 1.0823 1.0876 1.09 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 121.0402 109.0805 108.631 102.9895 109.792 103.8916 117.5874 132.425 112.3742 115.0398 125.0003 116.9112 118.0463 118.6381 121.7301 119.1806 121.8468 117.0616 121.0867 120.1685 118.1728 121.5146 119.826 119.9047 120.2367 120.7731 121.0161 118.1618 121.2658 118.6125 120.1013 119.213 119.2973 121.439 119.5695 119.1575 121.2329 120.7861 119.7791 119.3851 120.4959 119.4897 120.0141 120.0712 118.4211 121.5047 119.4775 120.8003 119.7178 119.5305 120.1747 120.2853 108.3808 105.5973 108.4329 110.6987 111.6498 111.8151 106.582 106.8648 111.3633 107.5453 111.763 112.397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 58.9339 -126.0131 -171.2941 3.7589 -56.7736 118.2794 -45.3931 73.2566 -166.7616 -179.7914 -61.1417 58.8401 70.6311 -170.7192 -50.7374 25.4894 -155.308 68.6736 -112.9665 179.4607 -3.0616 4.5101 -178.0122 -26.6433 149.0599 155.6006 -28.6962 173.2936 -2.263 -14.4806 169.9627 -1.1785 -179.1065 -173.6063 8.4657 -63.2683 119.2604 108.9165 -68.5548 -176.8935 1.0276 3.9357 -178.1433 177.5802 0.1313 -3.2107 179.3404 -172.6567 5.0696 2.9857 -179.2881 0.0608 179.8524 -178.275 1.5166 -179.2273 1.3972 -0.8477 179.7768 -0.231 -177.9087 177.1614 -0.5164 -0.3755 -179.6128 -177.7955 2.9671 1.0405 179.9243 178.4706 -2.6456 96.5722 -144.342 -23.3044 -80.8841 38.2016 159.2393 178.8921 -1.8622 -0.9016 178.3441 -0.4214 -179.3039 178.9345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0532081904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.000000 3.975328 2.339399 8.260552 7.920851 6.672917 5.990367 5.572635 2.951069 2.874773 4.344638 5.965380 3.688525 4.929050 4.329251 5.265014 4.716500 4.648696 4.456794 5.794138 5.639751 5.389553 6.418465 4.925388 6.844642 5.294731 7.124381 1.089974 7.220040 4.794599 6.391160 5.993760 4.293788 7.618965 4.979437 8.073646 1.791338 0.000000 5.092913 2.377180 9.469178 8.838201 7.927445 6.360120 4.376925 3.541863 2.901372 2.786964 4.691779 2.861962 3.652651 3.656196 5.319865 3.879582 4.486489 3.459669 6.418771 5.515902 4.872865 7.414144 5.889488 7.404685 6.443031 7.862647 1.087791 8.326767 4.796251 6.412927 5.392829 3.335663 7.989217 6.352565 8.746509 1.799746 1.803482 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 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0.2778484 0.0997208 0.0867774 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= 706 706 706 706 706 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= 1.04D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 7.36D-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= 708 704 704 708 708 MxSgAt= 38 MxSgA2= 38. 1 3.46456398e-01 -1.36087360e+00 8.59531715e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 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 0.007606865 0.002509588 -0.012541579 0.005472645 -0.000488334 -0.005484952 -0.014246347 -0.007973471 -0.000297772 0.000367362 0.007893558 0.014340126 -0.000513506 0.010643918 -0.010249643 -0.001613265 -0.012860502 -0.001854868 0.005673995 -0.001967280 0.014154405 -0.012721888 -0.007062832 -0.001611497 -0.000991977 0.013958939 0.003082852 0.005234573 0.028003707 0.005302480 0.022310449 -0.019525022 -0.005090633 0.001460904 0.004019096 0.006468636 -0.014447963 -0.004311591 -0.000591772 -0.001301553 0.000239005 0.001806892 0.006230423 0.001128779 0.000930960 -0.004501261 -0.001823129 -0.001083229 -0.003689253 0.002839143 0.003502879 -0.003132639 -0.003835954 -0.008308235 -0.004978806 0.003904472 0.003506317 0.000738676 -0.004841857 -0.002300267 0.001885362 -0.004497746 -0.003248816 0.001418844 -0.001158533 -0.000385547 -0.004251164 0.000400436 0.002984783 -0.000706972 -0.004088733 0.003069877 -0.001208760 0.004732802 -0.003366811 -0.003292446 -0.001214686 0.004807892 0.006311902 -0.001227039 -0.008253097 0.010350433 -0.006611522 -0.003318885 -0.000413670 0.000230460 -0.001316073 -0.001582568 -0.000249992 -0.000329732 0.001883202 0.000853003 0.000424550 0.000052600 0.001219495 0.000570486 0.001303066 -0.000788314 -0.000008854 -0.001197225 0.000895391 0.000237100 -0.001345283 0.001088873 0.000309589 -0.001010431 -0.001700793 0.001871620 -0.001879036 0.001141639 -0.000236788 0.000724712 0.000525028 0.002507604 0.028003707 0.006384194 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2296.73797626429 -2296.73805369659 -0.000077432300 -2296.73805400713 -0.000000310541 -2296.73805446752 -0.000000460384 -2296.73805457130 -0.000000103785 -2296.73805458370 -0.000000012396 -2296.73805458490 -0.000000001202 -2296.73805458490 0.000000000000 -2296.73805458503 -0.000000000124 -2296.73805458511 -0.000000000085 -2296.73805458499 0.000000000119 -2296.73805458 11 2.290182475540e+03 -1.180560795879e+04 4.022834621310e+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) PT514087S 2023-03-18T07:31:48.000 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 -0.088074 0.644567 -0.060392 -0.054730 -0.141586 0.063175 -0.183053 -0.141408 -0.064320 0.019791 0.065179 -0.567947 -0.372845 0.412034 -0.497170 -0.011364 0.503191 -0.104985 -1.452914 -0.366618 -0.083415 -1.297580 1.934828 -0.306892 -0.175711 0.295833 -0.852311 0.835629 0.188261 0.146796 0.168261 0.377725 0.141780 0.157328 0.149952 0.240466 0.236824 0.241693 -0.00000 -101.58671 -89.10537 -24.72977 -24.72828 -24.72436 -19.21475 -19.18456 -19.18362 -19.15365 -19.15174 -19.14205 -14.57903 -14.39260 -10.44839 -10.33461 -10.29544 -10.28880 -10.27795 -10.27122 -10.25224 -10.24012 -10.23670 -10.23654 -10.23049 -10.22919 -10.22715 -10.22622 -10.22437 -9.50159 -8.16680 -7.26635 -7.25631 -7.25589 -6.13042 -6.12884 -6.12731 -1.33414 -1.26214 -1.24837 -1.24269 -1.16015 -1.13804 -1.09688 -1.08800 -1.04920 -0.96073 -0.93705 -0.92771 -0.88628 -0.84864 -0.82553 -0.81526 -0.81028 -0.78410 -0.75139 -0.72777 -0.70611 -0.68804 -0.66981 -0.66389 -0.64899 -0.62456 -0.61244 -0.61205 -0.59847 -0.59370 -0.58837 -0.57210 -0.56600 -0.55286 -0.54029 -0.53851 -0.52848 -0.51987 -0.50324 -0.50096 -0.49733 -0.49080 -0.48851 -0.48543 -0.48053 -0.47792 -0.47280 -0.46957 -0.46569 -0.46155 -0.45522 -0.45305 -0.44638 -0.43882 -0.43049 -0.42636 -0.41485 -0.41111 -0.40517 -0.39062 -0.38302 -0.37353 -0.36539 -0.35349 -0.35051 -0.34700 -0.34316 -0.34189 -0.32889 -0.32160 -0.32004 -0.30617 -0.29964 -0.28975 -0.28203 -0.11982 -0.07707 -0.06705 -0.05948 -0.04698 -0.02921 -0.02320 -0.01464 -0.00431 0.00185 0.00582 0.00887 0.01336 0.01909 0.02571 0.02775 0.03185 0.03519 0.03722 0.04088 0.04349 0.04972 0.05292 0.05347 0.05851 0.06368 0.06754 0.07129 0.07626 0.08049 0.08255 0.08364 0.08582 0.08967 0.09320 0.09951 0.10071 0.10157 0.10501 0.10744 0.10988 0.11150 0.11398 0.11988 0.12128 0.12364 0.12545 0.12849 0.13187 0.13586 0.14211 0.14449 0.14662 0.14871 0.15020 0.15525 0.15935 0.16258 0.16644 0.16779 0.17072 0.17498 0.17639 0.18127 0.18216 0.18695 0.18760 0.19177 0.19334 0.19505 0.19745 0.20138 0.20436 0.20537 0.20752 0.21058 0.21231 0.21492 0.21723 0.21951 0.22136 0.22488 0.22713 0.23121 0.23299 0.23441 0.23834 0.23965 0.24202 0.24566 0.24994 0.25206 0.25416 0.26092 0.26273 0.26633 0.26852 0.27432 0.27577 0.27929 0.28053 0.28387 0.28471 0.28651 0.29234 0.29360 0.29814 0.30245 0.30752 0.31017 0.31411 0.31718 0.32067 0.32140 0.32703 0.32856 0.33274 0.33757 0.34076 0.34368 0.34698 0.34881 0.35248 0.35427 0.35746 0.35952 0.36132 0.36303 0.36816 0.37144 0.37592 0.38659 0.38983 0.39092 0.39319 0.39631 0.40256 0.40373 0.40894 0.41399 0.41932 0.42581 0.42765 0.43147 0.43446 0.44421 0.44760 0.45415 0.46318 0.46878 0.47061 0.47363 0.48083 0.48584 0.49053 0.49181 0.49872 0.50071 0.51134 0.51978 0.52343 0.52808 0.53488 0.54108 0.54689 0.55473 0.55609 0.56432 0.57269 0.57625 0.58703 0.58832 0.59294 0.59800 0.60221 0.61435 0.61788 0.62457 0.63152 0.63404 0.64056 0.65005 0.65297 0.65379 0.66518 0.66764 0.67398 0.67979 0.68530 0.68782 0.68914 0.69534 0.70547 0.70769 0.71294 0.71937 0.72694 0.73192 0.73810 0.74256 0.74346 0.75806 0.76461 0.77114 0.77490 0.78795 0.79993 0.80463 0.80949 0.82581 0.83592 0.83698 0.84554 0.85740 0.86546 0.86705 0.87744 0.88093 0.89092 0.89344 0.89876 0.90236 0.90541 0.91020 0.92106 0.93312 0.93393 0.94317 0.94616 0.96123 0.96388 0.96767 0.97336 0.97715 0.98315 0.99351 0.99714 1.00874 1.01866 1.02001 1.03076 1.03744 1.04322 1.04577 1.05213 1.05895 1.06720 1.07506 1.08145 1.08404 1.09932 1.11301 1.11471 1.12299 1.13325 1.14055 1.15209 1.15862 1.16544 1.16880 1.17975 1.18128 1.19277 1.20111 1.20939 1.22249 1.22581 1.23396 1.24195 1.25255 1.26142 1.26468 1.28279 1.28556 1.29173 1.29732 1.31546 1.33509 1.34029 1.34331 1.35130 1.36105 1.36818 1.38912 1.39240 1.39965 1.41560 1.42198 1.43676 1.44115 1.44392 1.44968 1.45312 1.46433 1.46946 1.47492 1.48468 1.48713 1.49787 1.50278 1.51159 1.51398 1.51964 1.53078 1.53832 1.54637 1.55413 1.55923 1.56601 1.57516 1.58566 1.59975 1.61396 1.62376 1.62476 1.63670 1.64382 1.65654 1.67008 1.67212 1.68080 1.68327 1.69533 1.70269 1.70870 1.72063 1.72304 1.72895 1.74131 1.75812 1.76878 1.77460 1.78654 1.79720 1.79997 1.80567 1.82950 1.84068 1.84152 1.85043 1.86210 1.87210 1.87638 1.88935 1.91255 1.91571 1.91871 1.92673 1.93737 1.94907 1.94971 1.96019 1.96714 1.97040 1.98274 1.99433 1.99834 2.00213 2.01585 2.02237 2.03438 2.05529 2.06738 2.07511 2.09238 2.10529 2.12254 2.14087 2.14733 2.15583 2.16642 2.17874 2.19534 2.19863 2.20840 2.24517 2.25535 2.26624 2.29690 2.30352 2.30619 2.32154 2.33731 2.35430 2.37374 2.38545 2.41281 2.43541 2.44735 2.46050 2.48081 2.49845 2.50750 2.52543 2.53462 2.54708 2.56107 2.58572 2.59761 2.60318 2.61937 2.63025 2.64425 2.66784 2.66978 2.67893 2.68458 2.70360 2.71188 2.72657 2.73672 2.74478 2.75143 2.75853 2.76377 2.77945 2.78916 2.80095 2.80337 2.80583 2.81724 2.82138 2.83022 2.83883 2.84076 2.84981 2.86538 2.86965 2.87647 2.88060 2.88487 2.89304 2.91366 2.92015 2.92233 2.94947 2.95366 2.96451 2.96692 2.97411 2.98674 3.00323 3.02649 3.03689 3.07187 3.09090 3.10165 3.11151 3.11818 3.13408 3.14575 3.15607 3.18693 3.19047 3.19872 3.25872 3.26215 3.28205 3.30910 3.31887 3.33600 3.34648 3.35755 3.38455 3.40917 3.42490 3.44907 3.48930 3.51250 3.52176 3.54036 3.55126 3.57971 3.60159 3.62261 3.63217 3.64048 3.66279 3.70386 3.72500 3.73485 3.73746 3.74321 3.75297 3.75896 3.76733 3.76880 3.78168 3.82757 3.83635 3.86759 3.89858 3.90670 3.92029 3.92192 3.94412 4.04440 4.06112 4.09639 4.09912 4.13733 4.15190 4.16297 4.19027 4.19387 4.21364 4.35430 4.52306 4.68212 4.70875 4.79952 4.80791 4.81222 4.90359 4.92606 5.01705 5.02333 5.04251 5.06070 5.07490 5.09355 5.11107 5.13498 5.13636 5.18062 5.19445 5.22041 5.35935 5.42713 5.70212 5.75792 5.87077 6.24232 6.31301 6.34337 6.37136 6.37639 6.37957 6.40662 6.45754 6.72199 6.74571 8.20539 9.85737 17.31668 17.40984 17.51257 23.45587 23.57432 23.58436 23.82114 23.89652 23.89984 23.90230 23.91341 23.95822 24.00049 24.00843 24.05233 24.07734 24.13790 24.14535 26.09953 26.34032 26.81689 35.40092 35.52758 49.85371 49.88366 49.91750 49.95395 49.97186 50.00720 66.74361 66.75777 66.80780 189.34214 215.86682 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 -0.123176 0.628920 -0.056690 -0.093540 -0.107799 0.065595 -0.175750 -0.101248 -0.096756 0.008743 0.058114 -0.581667 -0.323330 0.542890 -0.535743 -0.443027 0.745008 -0.082536 -1.809446 -0.401153 0.008856 -1.206062 1.846693 -0.227645 0.264626 0.057340 -0.853541 0.884939 0.195725 0.149724 0.172005 0.381618 0.145607 0.159770 0.154380 0.261236 0.242392 0.244926 -0.00000 4.30795313e-01 -1.53564354e+00 7.32101509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0950 -3.9032 1.8608 4.4606 -211.0466 -175.4165 -168.5469 -2.5784 -14.3004 4.0096 -26.0433 9.5869 16.4564 -2.5784 -14.3004 4.0096 154.8586 -24.1039 29.9271 -15.5557 -14.3544 31.5191 40.0969 14.6532 -7.6108 12.2025 -11779.0314 -3377.6174 -1423.1528 -9.2474 -133.0296 102.0561 -99.5337 -133.4146 58.2565 -2158.8598 -1911.0576 -727.5743 45.2503 -40.7907 -6.3046 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2296.7380546 6.019E-9 4.866E-6 -17.1160838,7.2293249,9.8867589,7.1171924,-11.6646491,-2.25816 C01 [X(C15H10Cl1F3N2O6S1)] -0.5354912 -1.3033169 -1.0461226 0.000001935 -0.000000923 -0.000001288 -0.000002063 0.000001262 0.000004148 0.000007556 -0.000003455 -0.000000073 0.000005477 0.000000083 -0.000004802 0.000007973 0.000010792 -0.000005653 -0.000000192 -0.000000648 -0.000000382 -0.000000405 0.000000545 -0.000001066 -0.000005911 -0.000003990 -0.000000713 -0.000001565 0.000003336 0.000000323 -0.000000427 0.000004593 0.000001054 0.000000267 0.000001034 0.000000053 0.000014885 -0.000001848 -0.000004236 -0.000002817 -0.000004678 -0.000000039 0.000001124 -0.000000086 -0.000001466 0.000002847 -0.000000478 -0.000000713 0.000003378 0.000003557 -0.000001068 0.000001969 0.000001460 -0.000000648 -0.000006934 0.000003328 0.000003720 -0.000005548 -0.000004794 0.000008433 -0.000000201 0.000000574 0.000000473 0.000000368 -0.000000636 0.000000338 -0.000008337 -0.000006279 0.000011883 -0.000007264 0.000009358 -0.000000530 0.000012888 -0.000005837 -0.000006617 0.000011400 -0.000003426 -0.000009487 -0.000008816 0.000010408 -0.000003020 0.000003697 -0.000000058 -0.000001953 -0.000017254 -0.000015023 0.000008908 -0.000000524 0.000000193 -0.000000183 0.000000436 0.000000631 -0.000000259 0.000000292 0.000001280 -0.000000172 -0.000004830 0.000000848 0.000001067 -0.000000924 0.000000403 0.000000928 -0.000001357 0.000001139 0.000001409 0.000001424 -0.000002053 0.000000267 -0.000000883 -0.000001242 0.000000087 -0.000000506 0.000001262 0.000000683 -0.000001159 -0.000000633 0.000000594 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:-.6683,-.6298,-2.5072;1.2356,2.2971,.0999;-5.9863,.4851,-.379;-5.1234,1.2993,1.4408;-4.6142,2.167,-.4913;-.6095,-2.7179,-.3252;3.1839,.1943,2.7687;-.0216,1.572,-.0354;1.252,3.7328,.3394;4.7942,.3028,.2173;5.5694,-1.7127,-.0303;2.103,1.6714,1.4444;4.6569,-.9146,.1193;2.2685,-.7186,.7829;.6751,-2.2824,-.123;3.2813,-1.4323,.134;.9582,-1.1608,.6587;2.5784,.4022,1.7434;-1.6261,-1.7858,-.2189;1.6958,-3.0199,-.7198;3.0076,-2.5907,-.5866;-3.6982,.0404,.0305;-1.7729,-.7612,-1.1597;-2.5313,-1.9042,.8305;-2.8051,.159,-1.0295;-3.5731,-.9945,.9569;2.2802,1.9031,-1.3089;-4.8489,1.0044,.1503;.1582,-.6167,1.1395;1.4441,-3.8905,-1.311;3.8219,-3.1191,-1.0641;2.3656,2.3959,2.1062;-2.3941,-2.7095,1.5411;-2.898,.9647,-1.7441;-4.2728,-1.0767,1.7785;2.2484,.8279,-1.4694;1.8425,2.4321,-2.1554;3.2898,2.2473,-1.0954; Gaussian 16 GINC-BELVIS28 APULGAR Optimization fomesafen CONF21 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:-.6683,-.6298,-2.5072;1.2356,2.2971,.0999;-5.9863,.4851,-.379;-5.1234,1.2993,1.4408;-4.6142,2.167,-.4913;-.6095,-2.7179,-.3252;3.1839,.1943,2.7687;-.0216,1.572,-.0354;1.252,3.7328,.3394;4.7942,.3028,.2173;5.5694,-1.7127,-.0303;2.103,1.6714,1.4444;4.6569,-.9146,.1193;2.2685,-.7186,.7829;.6751,-2.2824,-.123;3.2813,-1.4323,.134;.9582,-1.1608,.6587;2.5784,.4022,1.7434;-1.6261,-1.7858,-.2189;1.6958,-3.0199,-.7198;3.0076,-2.5907,-.5866;-3.6982,.0404,.0305;-1.7729,-.7612,-1.1597;-2.5313,-1.9042,.8305;-2.8051,.159,-1.0295;-3.5731,-.9945,.9569;2.2802,1.9031,-1.3089;-4.8489,1.0044,.1503;.1582,-.6167,1.1395;1.4441,-3.8905,-1.311;3.8218,-3.1191,-1.0641;2.3656,2.3959,2.1062;-2.3941,-2.7095,1.5411;-2.898,.9647,-1.7441;-4.2728,-1.0767,1.7785;2.2484,.8279,-1.4694;1.8425,2.4321,-2.1554;3.2898,2.2473,-1.0954; Optimization fomesafen CONF21 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/CONF21/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 1.7473 1.4576 1.4556 1.7181 1.7975 1.3578 1.3519 1.3485 1.3713 1.3833 1.2087 1.229 1.2215 1.3879 1.0158 1.4699 1.3987 1.3885 1.5083 1.3961 1.3935 1.3914 1.0804 1.3987 1.3909 1.3866 1.0821 1.0817 1.3911 1.3946 1.5059 1.389 1.3889 1.0827 1.0809 1.0823 1.0876 1.09 1.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 121.0402 109.0805 108.631 102.9895 109.792 103.8916 117.5874 132.425 112.3742 115.0398 125.0003 116.9112 118.0463 118.6381 121.7301 119.1806 121.8468 117.0616 121.0867 120.1685 118.1728 121.5146 119.826 119.9047 120.2367 120.7731 121.0161 118.1618 121.2658 118.6125 120.1013 119.213 119.2973 121.439 119.5695 119.1575 121.2329 120.7861 119.7791 119.3851 120.4959 119.4897 120.0141 120.0712 118.4211 121.5047 119.4775 120.8003 119.7178 119.5305 120.1747 120.2853 108.3808 105.5973 108.4329 110.6987 111.6498 111.8151 106.582 106.8648 111.3633 107.5453 111.763 112.397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 58.9339 -126.0131 -171.2941 3.7589 -56.7736 118.2794 -45.3931 73.2566 -166.7616 -179.7914 -61.1417 58.8401 70.6311 -170.7192 -50.7374 25.4894 -155.308 68.6736 -112.9665 179.4607 -3.0616 4.5101 -178.0122 -26.6433 149.0599 155.6006 -28.6962 173.2936 -2.263 -14.4806 169.9627 -1.1785 -179.1065 -173.6063 8.4657 -63.2683 119.2604 108.9165 -68.5548 -176.8935 1.0276 3.9357 -178.1433 177.5802 0.1313 -3.2107 179.3404 -172.6567 5.0696 2.9857 -179.2881 0.0608 179.8524 -178.275 1.5166 -179.2273 1.3972 -0.8477 179.7768 -0.231 -177.9087 177.1614 -0.5164 -0.3755 -179.6128 -177.7955 2.9671 1.0405 179.9243 178.4706 -2.6456 96.5722 -144.342 -23.3044 -80.8841 38.2016 159.2393 178.8921 -1.8622 -0.9016 178.3441 -0.4214 -179.3039 178.9345 0.0519 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00105 0.00180 0.00443 0.00619 0.00757 0.01329 0.01526 0.01613 0.01674 0.01720 0.01854 0.01871 0.01933 0.01980 0.02100 0.02215 0.02370 0.02495 0.02549 0.02675 0.02741 0.02900 0.03057 0.03105 0.04063 0.04160 0.04345 0.05976 0.08055 0.08876 0.09197 0.10717 0.10920 0.11099 0.11473 0.11758 0.11783 0.11793 0.12036 0.12352 0.12426 0.13068 0.13169 0.14072 0.15290 0.15795 0.16610 0.17240 0.17349 0.17459 0.18137 0.18804 0.19011 0.19416 0.19963 0.20735 0.20928 0.21249 0.22132 0.22460 0.23087 0.23263 0.23698 0.24041 0.24882 0.25880 0.26411 0.26949 0.27686 0.30654 0.31908 0.33034 0.33284 0.34134 0.34676 0.34965 0.35020 0.35349 0.35665 0.36077 0.36158 0.36225 0.36462 0.36535 0.36753 0.37104 0.38119 0.40303 0.42024 0.42547 0.44091 0.45085 0.45423 0.46504 0.47034 0.48063 0.48758 0.50510 0.51003 0.51744 0.55570 0.57717 0.59391 0.60399 0.76058 0.76455 0.85144 Angle between quadratic step and forces= 79.00 degrees. 1 2 0.00037116 0.00000034 0.00000008 0.00000004 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 3.30184 2.75439 2.75063 3.24666 3.39686 2.56581 2.55479 2.54829 2.59147 2.61406 2.28418 2.32250 2.30829 2.62273 1.91962 2.77776 2.64308 2.62388 2.85021 2.63833 2.63342 2.62937 2.04163 2.64322 2.62850 2.62034 2.04479 2.04415 2.62878 2.63547 2.84577 2.62481 2.62456 2.04604 2.04262 2.04522 2.05525 2.05975 2.05563 2.11255 1.90381 1.89597 1.79751 1.91623 1.81325 2.05229 2.31125 1.96130 2.00782 2.18167 2.04049 2.06030 2.07063 2.12459 2.08009 2.12663 2.04311 2.11336 2.09734 2.06250 2.12083 2.09136 2.09273 2.09853 2.10789 2.11213 2.06231 2.11649 2.07018 2.09616 2.08066 2.08213 2.11951 2.08688 2.07969 2.11591 2.10811 2.09054 2.08366 2.10305 2.08549 2.09464 2.09564 2.06684 2.12066 2.08528 2.10836 2.08947 2.08620 2.09745 2.09937 1.89160 1.84302 1.89251 1.93206 1.94866 1.95154 1.86021 1.86514 1.94366 1.87702 1.95063 1.96170 1.02859 -2.19934 -2.98965 0.06561 -0.99089 2.06436 -0.79226 1.27857 -2.91054 -3.13795 -1.06712 1.02695 1.23275 -2.97961 -0.88553 0.44487 -2.71064 1.19858 -1.97164 3.13218 -0.05343 0.07872 -3.10690 -0.46501 2.60159 2.71574 -0.50084 3.02454 -0.03950 -0.25273 2.96641 -0.02057 -3.12600 -3.03000 0.14775 -1.10424 2.08149 1.90095 -1.19651 -3.08737 0.01793 0.06869 -3.10919 3.09936 0.00229 -0.05604 3.13008 -3.01343 0.08848 0.05211 -3.12917 0.00106 3.13902 -3.11149 0.02647 -3.12811 0.02438 -0.01479 3.13770 -0.00403 -3.10509 3.09205 -0.00901 -0.00655 -3.13484 -3.10312 0.05179 0.01816 3.14027 3.11490 -0.04617 1.68550 -2.51924 -0.40674 -1.41169 0.66674 2.77925 3.12226 -0.03250 -0.01574 3.11269 -0.00735 -3.12944 3.12300 0.00091 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00059 0.00090 -0.00058 0.00091 -0.00059 0.00090 0.00057 0.00056 0.00056 0.00057 0.00056 0.00056 0.00059 0.00058 0.00059 -0.00005 -0.00004 -0.00004 -0.00003 0.00107 0.00121 -0.00044 -0.00030 0.00021 0.00026 0.00018 0.00024 0.00008 0.00002 0.00013 0.00007 -0.00002 0.00001 -0.00007 -0.00005 -0.00054 -0.00068 -0.00048 -0.00063 0.00001 -0.00002 -0.00000 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00006 -0.00006 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00011 0.00015 0.00011 0.00009 0.00013 0.00009 -0.00002 -0.00003 -0.00001 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0.00057 0.00056 0.00056 0.00059 0.00058 0.00059 -0.00005 -0.00004 -0.00004 -0.00003 0.00107 0.00121 -0.00044 -0.00030 0.00021 0.00026 0.00018 0.00024 0.00008 0.00002 0.00013 0.00007 -0.00002 0.00001 -0.00007 -0.00005 -0.00054 -0.00068 -0.00048 -0.00063 0.00001 -0.00002 -0.00000 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00006 -0.00006 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00011 0.00015 0.00011 0.00009 0.00013 0.00009 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 -0.00000 3.30186 2.75441 2.75064 3.24665 3.39688 2.56578 2.55477 2.54834 2.59148 2.61406 2.28418 2.32250 2.30829 2.62269 1.91962 2.77774 2.64308 2.62388 2.85024 2.63832 2.63342 2.62938 2.04163 2.64325 2.62847 2.62034 2.04479 2.04415 2.62882 2.63544 2.84576 2.62478 2.62459 2.04604 2.04262 2.04522 2.05525 2.05975 2.05563 2.11253 1.90387 1.89598 1.79751 1.91625 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4.979437 8.073646 1.791338 0.000000 5.092913 2.377180 9.469178 8.838201 7.927445 6.360120 4.376925 3.541863 2.901372 2.786964 4.691779 2.861962 3.652651 3.656196 5.319865 3.879582 4.486489 3.459669 6.418771 5.515902 4.872865 7.414144 5.889488 7.404685 6.443031 7.862647 1.087791 8.326767 4.796251 6.412927 5.392829 3.335663 7.989217 6.352565 8.746509 1.799746 1.803482 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 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0.2778484 0.0997208 0.0867774 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= 1.04D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 7.36D-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= 708 704 704 708 708 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2296.73805458516 -2296.73805458506 0.000000000094 -2296.73805459 2 2.290182475871e+03 -1.180560796081e+04 4.022834623002e+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. 11752 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= 770000000 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 76.30% of shell-pairs survive, threshold= 0.20 IRatSp=76. 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= 3.46D+02 8.76D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.42D-14 1.00D-09 XBig12= 1.44D+02 3.49D+00. 114 vectors produced by pass 2 Test12= 6.42D-14 1.00D-09 XBig12= 1.13D+00 1.17D-01. 114 vectors produced by pass 3 Test12= 6.42D-14 1.00D-09 XBig12= 7.53D-03 6.30D-03. 114 vectors produced by pass 4 Test12= 6.42D-14 1.00D-09 XBig12= 3.35D-05 5.40D-04. 113 vectors produced by pass 5 Test12= 6.42D-14 1.00D-09 XBig12= 7.36D-08 2.04D-05. 74 vectors produced by pass 6 Test12= 6.42D-14 1.00D-09 XBig12= 1.15D-10 9.99D-07. 6 vectors produced by pass 7 Test12= 6.42D-14 1.00D-09 XBig12= 1.70D-13 3.96D-08. 2 vectors produced by pass 8 Test12= 6.42D-14 1.00D-09 XBig12= 2.70D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 765 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.389 12.406 229.533 -13.721 2.494 198.007 441.858 23.093 392.767 -27.057 3.762 337.401 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT124775S 2023-03-18T09:42:01.000 -101.58671 -89.10537 -24.72977 -24.72828 -24.72436 -19.21475 -19.18456 -19.18362 -19.15365 -19.15174 -19.14205 -14.57903 -14.39260 -10.44839 -10.33461 -10.29544 -10.28880 -10.27795 -10.27122 -10.25224 -10.24012 -10.23670 -10.23654 -10.23049 -10.22919 -10.22715 -10.22622 -10.22437 -9.50159 -8.16680 -7.26635 -7.25631 -7.25589 -6.13042 -6.12884 -6.12731 -1.33414 -1.26214 -1.24837 -1.24269 -1.16015 -1.13804 -1.09688 -1.08800 -1.04920 -0.96073 -0.93705 -0.92771 -0.88628 -0.84864 -0.82553 -0.81526 -0.81028 -0.78410 -0.75139 -0.72777 -0.70611 -0.68804 -0.66981 -0.66389 -0.64899 -0.62456 -0.61244 -0.61205 -0.59847 -0.59370 -0.58837 -0.57210 -0.56600 -0.55286 -0.54029 -0.53851 -0.52848 -0.51987 -0.50324 -0.50096 -0.49733 -0.49080 -0.48851 -0.48543 -0.48053 -0.47792 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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 -0.123176 0.628920 -0.056690 -0.093540 -0.107799 0.065595 -0.175750 -0.101248 -0.096756 0.008743 0.058114 -0.581667 -0.323330 0.542890 -0.535743 -0.443027 0.745008 -0.082536 -1.809446 -0.401153 0.008856 -1.206062 1.846693 -0.227645 0.264625 0.057340 -0.853541 0.884939 0.195725 0.149724 0.172005 0.381618 0.145607 0.159770 0.154380 0.261236 0.242392 0.244926 -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 -0.123176 0.628920 -0.056690 -0.093540 -0.107799 0.065595 -0.175750 -0.101248 -0.096756 0.008743 0.058114 -0.200048 -0.323330 0.542890 -0.535743 -0.443027 0.940733 -0.082536 -1.809446 -0.251429 0.180861 -1.206062 1.846693 -0.082038 0.424396 0.211721 -0.104987 0.884939 -0.00000 4.30795376e-01 -1.53564336e+00 7.32101773e-01 3.05389061e+02 1.24062275e+01 2.29533187e+02 -1.37209896e+01 2.49418046e+00 1.98007067e+02 -0.9037 -0.0008 0.0007 0.0011 2.8264 3.0735 13.1203 20.4209 23.8683 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 13.1177 20.4071 23.8661 32.0292 42.1774 54.5408 72.7840 79.5997 91.7724 99.6456 102.4462 148.0144 154.1843 163.1005 173.7631 179.3905 199.1763 234.1473 252.4022 260.9564 275.2588 298.5567 311.2064 320.7041 338.2025 344.5830 363.1541 383.0129 403.8289 428.6172 447.4052 458.4493 476.3510 486.7618 498.3418 512.5274 518.0226 528.3167 545.4462 577.4622 588.5094 609.2679 649.1872 651.8445 679.8704 695.7440 708.3789 713.8690 724.3534 755.4933 758.5015 781.3958 783.6961 845.2570 855.8276 865.4260 876.2704 889.8527 911.2867 915.3765 955.8999 979.4675 984.8418 988.2223 992.2898 1069.4322 1076.0488 1087.0422 1109.5636 1117.5651 1141.4202 1156.2432 1169.8664 1175.4365 1229.9615 1261.4788 1285.0093 1295.8014 1307.1144 1316.1576 1323.0730 1328.5808 1356.0468 1357.9928 1370.8082 1403.5078 1429.2124 1440.6035 1442.7807 1453.8693 1516.2299 1522.4007 1580.4227 1613.5622 1622.5067 1645.0988 1648.7446 1766.9614 3065.4323 3166.7861 3184.9869 3194.1560 3203.5555 3208.1780 3217.3322 3219.7712 3219.9591 3553.4238 17.9564 12.4247 14.8145 6.4650 10.6068 6.8627 10.6638 6.0215 6.0720 10.2328 6.4254 9.6274 9.6860 6.4388 4.1586 1.7008 4.2885 11.0618 6.4630 9.4121 8.5136 5.1740 7.5937 11.3461 9.7635 5.0474 11.4052 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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 CONF21 gas Redundant internal coordinates found in file. 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7.414144 5.889488 7.404685 6.443031 7.862647 1.087791 8.326767 4.796251 6.412927 5.392829 3.335663 7.989217 6.352565 8.746509 1.799746 1.803482 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 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0.2778484 0.0997208 0.0867774 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= 1.04D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 7.36D-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= 708 704 704 708 708 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2296.73805458552 -2296.73805458536 0.000000000157 -2296.73805459 2 2.290182475756e+03 -1.180560796021e+04 4.022834622517e+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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3.89858 3.90670 3.92029 3.92192 3.94412 4.04440 4.06112 4.09639 4.09912 4.13733 4.15190 4.16297 4.19027 4.19387 4.21364 4.35430 4.52306 4.68212 4.70875 4.79952 4.80791 4.81222 4.90359 4.92606 5.01705 5.02333 5.04251 5.06070 5.07490 5.09355 5.11107 5.13498 5.13636 5.18062 5.19445 5.22041 5.35935 5.42713 5.70212 5.75792 5.87077 6.24232 6.31301 6.34337 6.37136 6.37639 6.37957 6.40662 6.45754 6.72199 6.74571 8.20539 9.85737 17.31668 17.40984 17.51257 23.45587 23.57432 23.58436 23.82114 23.89652 23.89984 23.90230 23.91341 23.95822 24.00049 24.00843 24.05233 24.07734 24.13790 24.14535 26.09953 26.34032 26.81689 35.40092 35.52758 49.85371 49.88366 49.91750 49.95395 49.97186 50.00720 66.74361 66.75777 66.80780 189.34214 215.86682 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 -0.123176 0.628920 -0.056690 -0.093540 -0.107799 0.065595 -0.175750 -0.101248 -0.096756 0.008743 0.058114 -0.581667 -0.323330 0.542890 -0.535743 -0.443027 0.745008 -0.082536 -1.809446 -0.401153 0.008856 -1.206062 1.846693 -0.227645 0.264626 0.057340 -0.853541 0.884939 0.195725 0.149724 0.172005 0.381618 0.145607 0.159770 0.154380 0.261236 0.242392 0.244926 -0.00000 1.0950 -3.9032 1.8608 4.4606 -211.0466 -175.4165 -168.5469 -2.5784 -14.3004 4.0096 -26.0433 9.5869 16.4564 -2.5784 -14.3004 4.0096 154.8586 -24.1039 29.9271 -15.5557 -14.3544 31.5191 40.0969 14.6532 -7.6108 12.2025 -11779.0313 -3377.6174 -1423.1528 -9.2474 -133.0295 102.0561 -99.5337 -133.4146 58.2565 -2158.8598 -1911.0576 -727.5743 45.2503 -40.7907 -6.3046 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS28 APULGAR 2023-03-18T00:00:00.000 0 Wavefunction fomesafen CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2296.7380546 RMSD=6.112e-10 Dipole=-0.5354912,-1.3033167,-1.0461227 Quadrupole=-17.1160824,7.2293229,9.8867595,7.117191,-11.6646472,-2.2581599 PG=C01 [X(C15H10Cl1F3N2O6S1)] 0 -0.668316672 -0.6298139182 -2.5071877653 0 1.2355805701 2.2971350738 0.0998779898 0 -5.986324909 0.4850814072 -0.378954393 0 -5.123448234 1.2992960295 1.4407966079 0 -4.6141832773 2.1670326808 -0.4913086645 0 -0.6094985112 -2.7179022004 -0.3251931171 0 3.183896998 0.194329972 2.7687434093 0 -0.0215684735 1.5720374737 -0.0353876735 0 1.2519655304 3.7327746941 0.3393833191 0 4.7941697483 0.3028275238 0.2172547458 0 5.5694318986 -1.7126990362 -0.0303074941 0 2.102988418 1.6713943859 1.444416919 0 4.6569361208 -0.914561016 0.1192580822 0 2.2685403625 -0.7186014862 0.782944305 0 0.6750527186 -2.2824212576 -0.1230005565 0 3.2812957485 -1.4323270325 0.1339734042 0 0.9582272204 -1.1608352734 0.6587083348 0 2.5784424653 0.4022354743 1.7434421115 0 -1.6261022138 -1.7858365322 -0.2189296112 0 1.6958286399 -3.0198805908 -0.7197805162 0 3.0076244739 -2.5906994465 -0.5866390395 0 -3.6981647166 0.0404398019 0.0304564915 0 -1.7728578303 -0.7612370264 -1.159734076 0 -2.5312939809 -1.9042009361 0.8305140554 0 -2.8050588 0.1590276362 -1.0294652264 0 -3.5731411362 -0.9945191102 0.9568582105 0 2.2802291427 1.9031257776 -1.3088867331 0 -4.8488989274 1.0044067113 0.1502947609 0 0.1582206534 -0.6167000628 1.1394784164 0 1.4440823639 -3.8904763058 -1.3109951725 0 3.8218503608 -3.11911543 -1.0640599254 0 2.36563461 2.3958869006 2.1062483977 0 -2.3940594147 -2.709542909 1.5410577508 0 -2.898017474 0.9646762341 -1.7440616912 0 -4.2728372849 -1.0766759481 1.7784522362 0 2.2483967403 0.8279125266 -1.4693653411 0 1.8424693012 2.4321187724 -2.1553947364 0 3.2898049062 2.2473130498 -1.0953888779 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:-.6683,-.6298,-2.5072;1.2356,2.2971,.0999;-5.9863,.4851,-.379;-5.1234,1.2993,1.4408;-4.6142,2.167,-.4913;-.6095,-2.7179,-.3252;3.1839,.1943,2.7687;-.0216,1.572,-.0354;1.252,3.7328,.3394;4.7942,.3028,.2173;5.5694,-1.7127,-.0303;2.103,1.6714,1.4444;4.6569,-.9146,.1193;2.2685,-.7186,.7829;.6751,-2.2824,-.123;3.2813,-1.4323,.134;.9582,-1.1608,.6587;2.5784,.4022,1.7434;-1.6261,-1.7858,-.2189;1.6958,-3.0199,-.7198;3.0076,-2.5907,-.5866;-3.6982,.0404,.0305;-1.7729,-.7612,-1.1597;-2.5313,-1.9042,.8305;-2.8051,.159,-1.0295;-3.5731,-.9945,.9569;2.2802,1.9031,-1.3089;-4.8489,1.0044,.1503;.1582,-.6167,1.1395;1.4441,-3.8905,-1.311;3.8218,-3.1191,-1.0641;2.3656,2.3959,2.1062;-2.3941,-2.7095,1.5411;-2.898,.9647,-1.7441;-4.2728,-1.0767,1.7785;2.2484,.8279,-1.4694;1.8425,2.4321,-2.1554;3.2898,2.2473,-1.0954; 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 CONF21 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 3195.9076243903 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 -0.0548170378 0.000000 4.357596 0.000000 5.835545 7.461149 0.000000 6.257495 6.575028 2.172325 0.000000 5.239846 5.881000 2.173558 2.178382 0.000000 3.020707 5.360560 6.258774 6.295422 6.318836 0.000000 6.584392 3.916704 9.699768 8.485068 8.679260 5.695910 0.000000 3.372867 1.457562 6.072712 5.318147 4.653385 4.339727 4.476186 0.000000 5.551813 1.455573 7.965951 6.912368 6.128075 6.746699 4.706882 2.535967 0.000000 6.175044 4.081004 10.798507 10.042368 9.617402 6.214394 3.019080 4.986588 4.932207 0.000000 6.798315 5.905759 11.768063 11.205978 10.907376 6.267102 4.142731 6.484505 6.959193 2.173630 0.000000 5.347043 1.718061 8.376695 7.236011 7.008073 5.454817 2.259186 2.591030 2.488901 3.259043 5.063905 0.000000 5.944545 4.692658 10.746452 10.114522 9.788905 5.584345 3.227887 5.300518 5.765415 1.229012 1.221492 3.868573 0.000000 4.411120 3.260100 8.422687 7.690655 7.571162 3.675361 2.369540 3.340852 4.587474 2.782468 3.541962 2.485364 2.486627 0.000000 3.196889 4.619113 7.217932 6.992623 6.921655 1.371349 4.559691 3.917883 6.060463 4.875081 4.928298 4.486475 4.217242 2.409455 0.000000 4.818630 4.253822 9.477782 8.933604 8.699710 4.123326 3.097985 4.468087 5.553256 2.303581 2.311096 3.569140 1.469927 1.398657 2.753398 0.000000 3.598684 3.513798 7.211975 6.606866 6.591586 2.418736 3.352958 2.985023 4.912807 4.129364 4.694945 3.154258 3.745945 1.388498 1.396142 2.397019 0.000000 5.447424 2.845211 8.824209 7.759860 7.735792 4.917060 1.208736 3.360466 3.850119 2.692318 4.070031 1.387889 2.948230 1.508267 3.783369 2.539687 2.498987 0.000000 2.736762 4.996151 4.918762 4.950168 4.962660 1.383301 5.998612 3.726061 6.249004 6.765550 7.198377 5.350260 6.352170 4.160647 2.356080 4.932754 2.799935 5.129986 0.000000 3.807417 5.399474 8.450823 8.356190 8.171445 2.358267 4.971448 4.950107 6.849613 4.638765 4.145950 5.182431 3.728876 2.807502 1.393548 2.400610 2.429061 4.307824 3.578958 0.000000 4.587605 5.244270 9.507612 9.238880 8.985380 3.628789 4.364178 5.177670 6.627683 3.494351 2.764642 4.807182 2.455190 2.434493 2.398101 1.391404 2.792030 3.817216 4.717461 1.386626 0.000000 4.008598 5.425803 2.366643 2.367533 2.373547 4.156296 7.408419 3.983401 6.183249 8.498440 9.432154 6.189723 8.409972 6.061679 4.954217 7.133907 4.849716 6.516212 2.773251 6.246886 7.229890 0.000000 1.747259 4.471126 4.462761 4.715402 4.134572 2.424542 6.396520 3.126554 5.620770 6.793687 7.489333 5.265119 6.557559 4.484274 3.062856 5.260086 3.305335 5.358723 1.398733 4.162549 5.150571 2.401259 0.000000 4.029268 5.689850 4.371353 4.165825 4.760314 2.385596 6.389364 4.374099 6.806597 7.675251 8.148586 5.885434 7.290811 4.944322 3.366437 5.873162 3.571956 5.680008 1.390940 4.638612 5.758404 2.404851 2.417164 0.000000 2.715069 4.708894 3.263423 3.574540 2.755835 3.686897 7.091913 3.276066 5.577173 7.702160 8.639084 5.700550 7.625846 5.458614 4.346669 6.397633 4.330622 6.060549 2.414416 5.518999 6.445493 1.391091 1.388991 2.791305 0.000000 4.535486 5.890094 3.130027 2.810558 3.629926 3.660175 7.096045 4.492820 6.783085 8.499530 9.223715 6.289933 8.272976 5.850779 4.568582 6.917523 4.544211 6.357013 2.408240 5.888569 6.945261 1.394629 2.788441 1.388859 2.422004 0.000000 4.067632 1.797541 8.438693 7.920846 6.947734 5.538238 4.512612 2.651357 2.668658 3.348128 5.052505 2.768717 3.953188 3.354005 4.636995 3.769513 3.873884 3.414427 5.482324 4.992450 4.609253 6.403486 4.852689 6.497963 5.383318 6.913168 0.000000 5.216336 6.220497 1.357771 1.351936 1.348498 5.661642 8.487538 4.864134 6.685828 9.668788 10.768328 7.102701 9.697644 7.350302 6.433659 8.487520 6.218478 7.620113 4.278809 7.732101 8.671379 1.505916 3.780966 3.780739 2.506747 2.504757 7.332215 0.000000 3.739186 3.275959 6.424562 5.626532 5.760597 2.673893 3.530863 2.490624 4.555695 4.815397 5.643653 3.018358 4.622555 2.142650 2.153043 3.380811 1.080386 2.694527 2.529024 3.405343 3.872371 4.066137 3.006049 2.997767 3.753278 3.754885 4.104502 5.355158 0.000000 4.065098 6.349848 8.673244 8.811274 8.606270 2.562017 6.029665 5.797790 7.802219 5.580540 4.837498 6.241863 4.606965 3.889101 2.142097 3.392018 3.400989 5.389224 3.879194 1.082057 2.158420 6.610166 4.490403 4.933049 5.876474 6.221114 5.853629 8.105360 4.286709 0.000000 5.332995 6.113862 10.471863 10.286643 9.971864 4.510405 5.106495 6.151175 7.451333 3.781120 2.469958 5.674145 2.637740 3.403919 3.389393 2.138396 3.873387 4.672049 5.672042 2.156002 1.081720 8.229908 6.072026 6.740020 7.393466 7.955119 5.259225 9.677809 4.953771 2.511923 0.000000 6.296310 2.304842 8.920910 7.598138 7.451009 6.396418 2.440350 3.311204 2.479786 3.721153 5.631134 1.015822 4.489684 3.385351 5.451072 4.402673 4.089797 2.037538 6.231150 6.145374 5.703493 6.828375 6.145014 6.640645 6.447659 6.934335 3.451558 7.603385 3.857849 7.214234 6.525846 0.000000 4.867417 6.349654 5.176528 4.850815 5.730659 2.582173 6.407284 5.142550 7.499398 7.905534 8.178024 6.278964 7.413502 5.126248 3.517239 5.985050 3.796691 5.869404 2.130856 4.683469 5.806841 3.397795 3.387634 1.082719 3.873655 2.161673 7.158762 4.664106 3.324965 4.925459 6.752179 7.002824 0.000000 2.845404 4.718283 3.410450 3.899722 2.441368 4.562005 7.612393 3.400355 5.406059 7.965836 9.044501 5.972931 8.005049 5.992704 5.092967 6.888872 5.016147 6.516950 3.392509 6.166787 6.989773 2.154846 2.141541 3.872129 1.080907 3.404292 5.280559 2.719578 4.489560 6.527931 7.892806 6.676772 4.954379 0.000000 5.617737 6.674045 3.166943 2.546133 3.973660 4.531997 7.628828 5.327193 7.464930 9.303278 10.027283 6.950872 9.084055 6.626377 5.436079 7.739233 5.350229 7.009168 3.390818 6.755900 7.803272 2.152600 3.870702 2.148571 3.400844 1.082285 7.832851 2.704376 4.500460 7.081337 8.819036 7.499030 2.500483 4.297133 0.000000 3.421879 2.376328 8.313674 7.939480 7.060088 4.695689 4.386132 2.786172 3.564081 3.098606 4.422089 3.036895 3.370608 2.732217 3.736614 2.957407 3.185648 3.257647 4.838080 3.958879 3.611446 6.183136 4.334946 5.966518 5.116477 6.564916 1.087589 7.281899 3.641676 4.789070 4.268379 3.906060 6.567240 5.155554 7.530091 0.000000 3.975328 2.339399 8.260552 7.920851 6.672917 5.990367 5.572635 2.951069 2.874773 4.344638 5.965380 3.688525 4.929050 4.329251 5.265014 4.716500 4.648696 4.456794 5.794138 5.639751 5.389553 6.418465 4.925388 6.844642 5.294731 7.124381 1.089974 7.220040 4.794599 6.391160 5.993760 4.293788 7.618965 4.979437 8.073646 1.791338 0.000000 5.092913 2.377180 9.469178 8.838201 7.927445 6.360120 4.376925 3.541863 2.901372 2.786964 4.691779 2.861962 3.652651 3.656196 5.319865 3.879582 4.486489 3.459669 6.418771 5.515902 4.872865 7.414144 5.889488 7.404685 6.443031 7.862647 1.087791 8.326767 4.796251 6.412927 5.392829 3.335663 7.989217 6.352565 8.746509 1.799746 1.803482 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:.7435,-1.1746,2.2726;-.9316,2.3978,.4229;6.0529,-.2004,.0557;5.2072,1.0488,-1.5074;4.8864,1.555,.5869;.3511,-2.761,-.2679;-3.2229,1.0881,-2.4711;.2402,1.536,.3294;-.7961,3.8462,.4714;-4.6947,.8418,.1534;-5.6813,-1.0923,.0516;-1.9236,2.1487,-.9575;-4.6919,-.3777,.0013;-2.3288,-.2961,-.7684;-.8837,-2.165,-.2948;-3.3858,-1.0193,-.2062;-1.0727,-.8856,-.8207;-2.5525,1.0215,-1.4675;1.4609,-1.9353,-.2565;-1.9536,-2.8999,.2122;-3.213,-2.3212,.2533;3.7131,-.3173,-.2799;1.7646,-1.1426,.8551;2.299,-1.9306,-1.3666;2.8875,-.3252,.8397;3.4304,-1.1253,-1.381;-1.9501,1.8355,1.7933;4.959,.5285,-.2845;-.2386,-.3399,-1.2375;-1.7758,-3.8932,.603;-4.0597,-2.8495,.6708;-2.1319,3.015,-1.4454;2.0398,-2.5573,-2.2106;3.1029,.3055,1.6906;4.0788,-1.1104,-2.2474;-2.033,.7526,1.7372;-1.4178,2.1349,2.6961;-2.9227,2.3169,1.7191; 0.2778484 0.0997208 0.0867774 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= 1.04D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 7.36D-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= 708 704 704 708 708 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2296.73805458553 -2296.73805458507 0.000000000466 -2296.73805459 2 2.290182475756e+03 -1.180560796021e+04 4.022834622517e+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 3.7137 333.86 0.0851 0.000 105 112 0.43097 108 112 0.12018 110 112 -0.24845 111 112 0.46228 -2296.60157854 2 Singlet-A 4.0026 309.76 0.0187 0.000 105 112 -0.15275 109 112 0.19803 110 112 0.49060 111 112 0.43573 3 Singlet-A 4.0847 303.53 0.0240 0.000 104 112 0.12615 105 112 0.25358 108 112 0.35294 109 112 0.46063 111 112 -0.23514 4 Singlet-A 4.3056 287.96 0.1000 0.000 105 112 0.33069 109 112 -0.40801 110 112 0.41978 111 112 -0.15971 5 Singlet-A 4.3811 283.00 0.0047 0.000 104 112 0.61917 107 112 -0.21284 109 112 -0.14426 6 Singlet-A 4.5428 272.92 0.0089 0.000 104 112 -0.24826 105 112 -0.13019 107 112 -0.34832 108 112 0.44106 109 112 -0.14895 110 113 0.11731 111 113 -0.21513 7 Singlet-A 4.6555 266.32 0.0253 0.000 105 112 -0.25935 107 112 0.46142 108 112 0.36175 109 112 -0.15823 111 113 0.15462 8 Singlet-A 4.7640 260.25 0.0046 0.000 106 112 0.69145 9 Singlet-A 4.9217 251.91 0.0234 0.000 107 112 -0.16272 108 114 -0.12253 109 113 0.11786 109 114 0.15048 110 113 0.21819 110 114 -0.15232 111 113 0.54250 111 115 -0.16510 10 Singlet-A 5.0957 243.31 0.0393 0.000 107 112 0.23774 107 113 0.16466 107 116 -0.12947 108 113 0.12462 109 113 0.32909 109 116 -0.11972 109 117 0.12255 110 113 0.35996 111 113 -0.19450 PT53169.900S 2023-03-18T10:39:00.000 -101.58671 -89.10537 -24.72977 -24.72828 -24.72436 -19.21475 -19.18456 -19.18362 -19.15365 -19.15174 -19.14205 -14.57903 -14.39260 -10.44839 -10.33461 -10.29544 -10.28880 -10.27795 -10.27122 -10.25224 -10.24012 -10.23670 -10.23654 -10.23049 -10.22919 -10.22715 -10.22622 -10.22437 -9.50159 -8.16680 -7.26635 -7.25631 -7.25589 -6.13042 -6.12884 -6.12731 -1.33414 -1.26214 -1.24837 -1.24269 -1.16015 -1.13804 -1.09688 -1.08800 -1.04920 -0.96073 -0.93705 -0.92771 -0.88628 -0.84864 -0.82553 -0.81526 -0.81028 -0.78410 -0.75139 -0.72777 -0.70611 -0.68804 -0.66981 -0.66389 -0.64899 -0.62456 -0.61244 -0.61205 -0.59847 -0.59370 -0.58837 -0.57210 -0.56600 -0.55286 -0.54029 -0.53851 -0.52848 -0.51987 -0.50324 -0.50096 -0.49733 -0.49080 -0.48851 -0.48543 -0.48053 -0.47792 -0.47280 -0.46957 -0.46569 -0.46155 -0.45522 -0.45305 -0.44638 -0.43882 -0.43049 -0.42636 -0.41485 -0.41111 -0.40517 -0.39062 -0.38302 -0.37353 -0.36539 -0.35349 -0.35051 -0.34700 -0.34316 -0.34189 -0.32889 -0.32160 -0.32004 -0.30617 -0.29964 -0.28975 -0.28203 -0.11982 -0.07707 -0.06705 -0.05948 -0.04698 -0.02921 -0.02320 -0.01464 -0.00431 0.00185 0.00582 0.00887 0.01336 0.01909 0.02571 0.02775 0.03185 0.03519 0.03722 0.04088 0.04349 0.04972 0.05292 0.05347 0.05851 0.06368 0.06754 0.07129 0.07626 0.08049 0.08255 0.08364 0.08582 0.08967 0.09320 0.09951 0.10071 0.10157 0.10501 0.10744 0.10988 0.11150 0.11398 0.11988 0.12128 0.12364 0.12545 0.12849 0.13187 0.13586 0.14211 0.14449 0.14662 0.14871 0.15020 0.15525 0.15935 0.16258 0.16644 0.16779 0.17072 0.17498 0.17639 0.18127 0.18216 0.18695 0.18760 0.19177 0.19334 0.19505 0.19745 0.20138 0.20436 0.20537 0.20752 0.21058 0.21231 0.21492 0.21723 0.21951 0.22136 0.22488 0.22713 0.23121 0.23299 0.23441 0.23834 0.23965 0.24202 0.24566 0.24994 0.25206 0.25416 0.26092 0.26273 0.26633 0.26852 0.27432 0.27577 0.27929 0.28053 0.28387 0.28471 0.28651 0.29234 0.29360 0.29814 0.30245 0.30752 0.31017 0.31411 0.31718 0.32067 0.32140 0.32703 0.32856 0.33274 0.33757 0.34076 0.34368 0.34698 0.34881 0.35248 0.35427 0.35746 0.35952 0.36132 0.36303 0.36816 0.37144 0.37592 0.38659 0.38983 0.39092 0.39319 0.39631 0.40256 0.40373 0.40894 0.41399 0.41932 0.42581 0.42765 0.43147 0.43446 0.44421 0.44760 0.45415 0.46318 0.46878 0.47061 0.47363 0.48083 0.48584 0.49053 0.49181 0.49872 0.50071 0.51134 0.51978 0.52343 0.52808 0.53488 0.54108 0.54689 0.55473 0.55609 0.56432 0.57269 0.57625 0.58703 0.58832 0.59294 0.59800 0.60221 0.61435 0.61788 0.62457 0.63152 0.63404 0.64056 0.65005 0.65297 0.65379 0.66518 0.66764 0.67398 0.67979 0.68530 0.68782 0.68914 0.69534 0.70547 0.70769 0.71294 0.71937 0.72694 0.73192 0.73810 0.74256 0.74346 0.75806 0.76461 0.77114 0.77490 0.78795 0.79993 0.80463 0.80949 0.82581 0.83592 0.83698 0.84554 0.85740 0.86546 0.86705 0.87744 0.88093 0.89092 0.89344 0.89876 0.90236 0.90541 0.91020 0.92106 0.93312 0.93393 0.94317 0.94616 0.96123 0.96388 0.96767 0.97336 0.97715 0.98315 0.99351 0.99714 1.00874 1.01866 1.02001 1.03076 1.03744 1.04322 1.04577 1.05213 1.05895 1.06720 1.07506 1.08145 1.08404 1.09932 1.11301 1.11471 1.12299 1.13325 1.14055 1.15209 1.15862 1.16544 1.16880 1.17975 1.18128 1.19277 1.20111 1.20939 1.22249 1.22581 1.23396 1.24195 1.25255 1.26142 1.26468 1.28279 1.28556 1.29173 1.29732 1.31546 1.33509 1.34029 1.34331 1.35130 1.36105 1.36818 1.38912 1.39240 1.39965 1.41560 1.42198 1.43676 1.44115 1.44392 1.44968 1.45312 1.46433 1.46946 1.47492 1.48468 1.48713 1.49787 1.50278 1.51159 1.51398 1.51964 1.53078 1.53832 1.54637 1.55413 1.55923 1.56601 1.57516 1.58566 1.59975 1.61396 1.62376 1.62476 1.63670 1.64382 1.65654 1.67008 1.67212 1.68080 1.68327 1.69533 1.70269 1.70870 1.72063 1.72304 1.72895 1.74131 1.75812 1.76878 1.77460 1.78654 1.79720 1.79997 1.80567 1.82950 1.84068 1.84152 1.85043 1.86210 1.87210 1.87638 1.88935 1.91255 1.91571 1.91871 1.92673 1.93737 1.94907 1.94971 1.96019 1.96714 1.97040 1.98274 1.99433 1.99834 2.00213 2.01585 2.02237 2.03438 2.05529 2.06738 2.07511 2.09238 2.10529 2.12254 2.14087 2.14733 2.15583 2.16642 2.17874 2.19534 2.19863 2.20840 2.24517 2.25535 2.26624 2.29690 2.30352 2.30619 2.32154 2.33731 2.35430 2.37374 2.38545 2.41281 2.43541 2.44735 2.46050 2.48081 2.49845 2.50750 2.52543 2.53462 2.54708 2.56107 2.58572 2.59761 2.60318 2.61937 2.63025 2.64425 2.66784 2.66978 2.67893 2.68458 2.70360 2.71188 2.72657 2.73672 2.74478 2.75143 2.75853 2.76377 2.77945 2.78916 2.80095 2.80337 2.80583 2.81724 2.82138 2.83022 2.83883 2.84076 2.84981 2.86538 2.86965 2.87647 2.88060 2.88487 2.89304 2.91366 2.92015 2.92233 2.94947 2.95366 2.96451 2.96692 2.97411 2.98674 3.00323 3.02649 3.03689 3.07187 3.09090 3.10165 3.11151 3.11818 3.13408 3.14575 3.15607 3.18693 3.19047 3.19872 3.25872 3.26215 3.28205 3.30910 3.31887 3.33600 3.34648 3.35755 3.38455 3.40917 3.42490 3.44907 3.48930 3.51250 3.52176 3.54036 3.55126 3.57971 3.60159 3.62261 3.63217 3.64048 3.66279 3.70386 3.72500 3.73485 3.73746 3.74321 3.75297 3.75896 3.76733 3.76880 3.78168 3.82757 3.83635 3.86759 3.89858 3.90670 3.92029 3.92192 3.94412 4.04440 4.06112 4.09639 4.09912 4.13733 4.15190 4.16297 4.19027 4.19387 4.21364 4.35430 4.52306 4.68212 4.70875 4.79952 4.80791 4.81222 4.90359 4.92606 5.01705 5.02333 5.04251 5.06070 5.07490 5.09355 5.11107 5.13498 5.13636 5.18062 5.19445 5.22041 5.35935 5.42713 5.70212 5.75792 5.87077 6.24232 6.31301 6.34337 6.37136 6.37639 6.37957 6.40662 6.45754 6.72199 6.74571 8.20539 9.85737 17.31668 17.40984 17.51257 23.45587 23.57432 23.58436 23.82114 23.89652 23.89984 23.90230 23.91341 23.95822 24.00049 24.00843 24.05233 24.07734 24.13790 24.14535 26.09953 26.34032 26.81689 35.40092 35.52758 49.85371 49.88366 49.91750 49.95395 49.97186 50.00720 66.74361 66.75777 66.80780 189.34214 215.86682 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 -0.123176 0.628920 -0.056690 -0.093540 -0.107799 0.065595 -0.175750 -0.101248 -0.096756 0.008743 0.058114 -0.581667 -0.323330 0.542890 -0.535743 -0.443027 0.745008 -0.082536 -1.809446 -0.401153 0.008856 -1.206062 1.846693 -0.227645 0.264626 0.057340 -0.853541 0.884939 0.195725 0.149724 0.172005 0.381618 0.145607 0.159770 0.154380 0.261236 0.242392 0.244926 -0.00000 1.0950 -3.9032 1.8608 4.4606 -211.0466 -175.4165 -168.5469 -2.5784 -14.3004 4.0096 -26.0433 9.5869 16.4564 -2.5784 -14.3004 4.0096 154.8586 -24.1039 29.9271 -15.5557 -14.3544 31.5191 40.0969 14.6532 -7.6108 12.2025 -11779.0313 -3377.6174 -1423.1528 -9.2474 -133.0295 102.0561 -99.5337 -133.4146 58.2565 -2158.8598 -1911.0576 -727.5743 45.2503 -40.7907 -6.3046 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS28 APULGAR 2023-03-18T00:00:00.000 0 Electronic spectrum fomesafen CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2296.7380546 RMSD=5.859e-10 PG=C01 [X(C15H10Cl1F3N2O6S1)] 0 -0.668316672 -0.6298139182 -2.5071877653 0 1.2355805701 2.2971350738 0.0998779898 0 -5.986324909 0.4850814072 -0.378954393 0 -5.123448234 1.2992960295 1.4407966079 0 -4.6141832773 2.1670326808 -0.4913086645 0 -0.6094985112 -2.7179022004 -0.3251931171 0 3.183896998 0.194329972 2.7687434093 0 -0.0215684735 1.5720374737 -0.0353876735 0 1.2519655304 3.7327746941 0.3393833191 0 4.7941697483 0.3028275238 0.2172547458 0 5.5694318986 -1.7126990362 -0.0303074941 0 2.102988418 1.6713943859 1.444416919 0 4.6569361208 -0.914561016 0.1192580822 0 2.2685403625 -0.7186014862 0.782944305 0 0.6750527186 -2.2824212576 -0.1230005565 0 3.2812957485 -1.4323270325 0.1339734042 0 0.9582272204 -1.1608352734 0.6587083348 0 2.5784424653 0.4022354743 1.7434421115 0 -1.6261022138 -1.7858365322 -0.2189296112 0 1.6958286399 -3.0198805908 -0.7197805162 0 3.0076244739 -2.5906994465 -0.5866390395 0 -3.6981647166 0.0404398019 0.0304564915 0 -1.7728578303 -0.7612370264 -1.159734076 0 -2.5312939809 -1.9042009361 0.8305140554 0 -2.8050588 0.1590276362 -1.0294652264 0 -3.5731411362 -0.9945191102 0.9568582105 0 2.2802291427 1.9031257776 -1.3088867331 0 -4.8488989274 1.0044067113 0.1502947609 0 0.1582206534 -0.6167000628 1.1394784164 0 1.4440823639 -3.8904763058 -1.3109951725 0 3.8218503608 -3.11911543 -1.0640599254 0 2.36563461 2.3958869006 2.1062483977 0 -2.3940594147 -2.709542909 1.5410577508 0 -2.898017474 0.9646762341 -1.7440616912 0 -4.2728372849 -1.0766759481 1.7784522362 0 2.2483967403 0.8279125266 -1.4693653411 0 1.8424693012 2.4321187724 -2.1553947364 0 3.2898049062 2.2473130498 -1.0953888779 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:-.6683,-.6298,-2.5072;1.2356,2.2971,.0999;-5.9863,.4851,-.379;-5.1234,1.2993,1.4408;-4.6142,2.167,-.4913;-.6095,-2.7179,-.3252;3.1839,.1943,2.7687;-.0216,1.572,-.0354;1.252,3.7328,.3394;4.7942,.3028,.2173;5.5694,-1.7127,-.0303;2.103,1.6714,1.4444;4.6569,-.9146,.1193;2.2685,-.7186,.7829;.6751,-2.2824,-.123;3.2813,-1.4323,.134;.9582,-1.1608,.6587;2.5784,.4022,1.7434;-1.6261,-1.7858,-.2189;1.6958,-3.0199,-.7198;3.0076,-2.5907,-.5866;-3.6982,.0404,.0305;-1.7729,-.7612,-1.1597;-2.5313,-1.9042,.8305;-2.8051,.159,-1.0295;-3.5731,-.9945,.9569;2.2802,1.9031,-1.3089;-4.8489,1.0044,.1503;.1582,-.6167,1.1395;1.4441,-3.8905,-1.311;3.8218,-3.1191,-1.0641;2.3656,2.3959,2.1062;-2.3941,-2.7095,1.5411;-2.898,.9647,-1.7441;-4.2728,-1.0767,1.7785;2.2484,.8279,-1.4694;1.8425,2.4321,-2.1554;3.2898,2.2473,-1.0954; 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 CONF21 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 3195.9076243903 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 -0.0548170378 0.000000 4.357596 0.000000 5.835545 7.461149 0.000000 6.257495 6.575028 2.172325 0.000000 5.239846 5.881000 2.173558 2.178382 0.000000 3.020707 5.360560 6.258774 6.295422 6.318836 0.000000 6.584392 3.916704 9.699768 8.485068 8.679260 5.695910 0.000000 3.372867 1.457562 6.072712 5.318147 4.653385 4.339727 4.476186 0.000000 5.551813 1.455573 7.965951 6.912368 6.128075 6.746699 4.706882 2.535967 0.000000 6.175044 4.081004 10.798507 10.042368 9.617402 6.214394 3.019080 4.986588 4.932207 0.000000 6.798315 5.905759 11.768063 11.205978 10.907376 6.267102 4.142731 6.484505 6.959193 2.173630 0.000000 5.347043 1.718061 8.376695 7.236011 7.008073 5.454817 2.259186 2.591030 2.488901 3.259043 5.063905 0.000000 5.944545 4.692658 10.746452 10.114522 9.788905 5.584345 3.227887 5.300518 5.765415 1.229012 1.221492 3.868573 0.000000 4.411120 3.260100 8.422687 7.690655 7.571162 3.675361 2.369540 3.340852 4.587474 2.782468 3.541962 2.485364 2.486627 0.000000 3.196889 4.619113 7.217932 6.992623 6.921655 1.371349 4.559691 3.917883 6.060463 4.875081 4.928298 4.486475 4.217242 2.409455 0.000000 4.818630 4.253822 9.477782 8.933604 8.699710 4.123326 3.097985 4.468087 5.553256 2.303581 2.311096 3.569140 1.469927 1.398657 2.753398 0.000000 3.598684 3.513798 7.211975 6.606866 6.591586 2.418736 3.352958 2.985023 4.912807 4.129364 4.694945 3.154258 3.745945 1.388498 1.396142 2.397019 0.000000 5.447424 2.845211 8.824209 7.759860 7.735792 4.917060 1.208736 3.360466 3.850119 2.692318 4.070031 1.387889 2.948230 1.508267 3.783369 2.539687 2.498987 0.000000 2.736762 4.996151 4.918762 4.950168 4.962660 1.383301 5.998612 3.726061 6.249004 6.765550 7.198377 5.350260 6.352170 4.160647 2.356080 4.932754 2.799935 5.129986 0.000000 3.807417 5.399474 8.450823 8.356190 8.171445 2.358267 4.971448 4.950107 6.849613 4.638765 4.145950 5.182431 3.728876 2.807502 1.393548 2.400610 2.429061 4.307824 3.578958 0.000000 4.587605 5.244270 9.507612 9.238880 8.985380 3.628789 4.364178 5.177670 6.627683 3.494351 2.764642 4.807182 2.455190 2.434493 2.398101 1.391404 2.792030 3.817216 4.717461 1.386626 0.000000 4.008598 5.425803 2.366643 2.367533 2.373547 4.156296 7.408419 3.983401 6.183249 8.498440 9.432154 6.189723 8.409972 6.061679 4.954217 7.133907 4.849716 6.516212 2.773251 6.246886 7.229890 0.000000 1.747259 4.471126 4.462761 4.715402 4.134572 2.424542 6.396520 3.126554 5.620770 6.793687 7.489333 5.265119 6.557559 4.484274 3.062856 5.260086 3.305335 5.358723 1.398733 4.162549 5.150571 2.401259 0.000000 4.029268 5.689850 4.371353 4.165825 4.760314 2.385596 6.389364 4.374099 6.806597 7.675251 8.148586 5.885434 7.290811 4.944322 3.366437 5.873162 3.571956 5.680008 1.390940 4.638612 5.758404 2.404851 2.417164 0.000000 2.715069 4.708894 3.263423 3.574540 2.755835 3.686897 7.091913 3.276066 5.577173 7.702160 8.639084 5.700550 7.625846 5.458614 4.346669 6.397633 4.330622 6.060549 2.414416 5.518999 6.445493 1.391091 1.388991 2.791305 0.000000 4.535486 5.890094 3.130027 2.810558 3.629926 3.660175 7.096045 4.492820 6.783085 8.499530 9.223715 6.289933 8.272976 5.850779 4.568582 6.917523 4.544211 6.357013 2.408240 5.888569 6.945261 1.394629 2.788441 1.388859 2.422004 0.000000 4.067632 1.797541 8.438693 7.920846 6.947734 5.538238 4.512612 2.651357 2.668658 3.348128 5.052505 2.768717 3.953188 3.354005 4.636995 3.769513 3.873884 3.414427 5.482324 4.992450 4.609253 6.403486 4.852689 6.497963 5.383318 6.913168 0.000000 5.216336 6.220497 1.357771 1.351936 1.348498 5.661642 8.487538 4.864134 6.685828 9.668788 10.768328 7.102701 9.697644 7.350302 6.433659 8.487520 6.218478 7.620113 4.278809 7.732101 8.671379 1.505916 3.780966 3.780739 2.506747 2.504757 7.332215 0.000000 3.739186 3.275959 6.424562 5.626532 5.760597 2.673893 3.530863 2.490624 4.555695 4.815397 5.643653 3.018358 4.622555 2.142650 2.153043 3.380811 1.080386 2.694527 2.529024 3.405343 3.872371 4.066137 3.006049 2.997767 3.753278 3.754885 4.104502 5.355158 0.000000 4.065098 6.349848 8.673244 8.811274 8.606270 2.562017 6.029665 5.797790 7.802219 5.580540 4.837498 6.241863 4.606965 3.889101 2.142097 3.392018 3.400989 5.389224 3.879194 1.082057 2.158420 6.610166 4.490403 4.933049 5.876474 6.221114 5.853629 8.105360 4.286709 0.000000 5.332995 6.113862 10.471863 10.286643 9.971864 4.510405 5.106495 6.151175 7.451333 3.781120 2.469958 5.674145 2.637740 3.403919 3.389393 2.138396 3.873387 4.672049 5.672042 2.156002 1.081720 8.229908 6.072026 6.740020 7.393466 7.955119 5.259225 9.677809 4.953771 2.511923 0.000000 6.296310 2.304842 8.920910 7.598138 7.451009 6.396418 2.440350 3.311204 2.479786 3.721153 5.631134 1.015822 4.489684 3.385351 5.451072 4.402673 4.089797 2.037538 6.231150 6.145374 5.703493 6.828375 6.145014 6.640645 6.447659 6.934335 3.451558 7.603385 3.857849 7.214234 6.525846 0.000000 4.867417 6.349654 5.176528 4.850815 5.730659 2.582173 6.407284 5.142550 7.499398 7.905534 8.178024 6.278964 7.413502 5.126248 3.517239 5.985050 3.796691 5.869404 2.130856 4.683469 5.806841 3.397795 3.387634 1.082719 3.873655 2.161673 7.158762 4.664106 3.324965 4.925459 6.752179 7.002824 0.000000 2.845404 4.718283 3.410450 3.899722 2.441368 4.562005 7.612393 3.400355 5.406059 7.965836 9.044501 5.972931 8.005049 5.992704 5.092967 6.888872 5.016147 6.516950 3.392509 6.166787 6.989773 2.154846 2.141541 3.872129 1.080907 3.404292 5.280559 2.719578 4.489560 6.527931 7.892806 6.676772 4.954379 0.000000 5.617737 6.674045 3.166943 2.546133 3.973660 4.531997 7.628828 5.327193 7.464930 9.303278 10.027283 6.950872 9.084055 6.626377 5.436079 7.739233 5.350229 7.009168 3.390818 6.755900 7.803272 2.152600 3.870702 2.148571 3.400844 1.082285 7.832851 2.704376 4.500460 7.081337 8.819036 7.499030 2.500483 4.297133 0.000000 3.421879 2.376328 8.313674 7.939480 7.060088 4.695689 4.386132 2.786172 3.564081 3.098606 4.422089 3.036895 3.370608 2.732217 3.736614 2.957407 3.185648 3.257647 4.838080 3.958879 3.611446 6.183136 4.334946 5.966518 5.116477 6.564916 1.087589 7.281899 3.641676 4.789070 4.268379 3.906060 6.567240 5.155554 7.530091 0.000000 3.975328 2.339399 8.260552 7.920851 6.672917 5.990367 5.572635 2.951069 2.874773 4.344638 5.965380 3.688525 4.929050 4.329251 5.265014 4.716500 4.648696 4.456794 5.794138 5.639751 5.389553 6.418465 4.925388 6.844642 5.294731 7.124381 1.089974 7.220040 4.794599 6.391160 5.993760 4.293788 7.618965 4.979437 8.073646 1.791338 0.000000 5.092913 2.377180 9.469178 8.838201 7.927445 6.360120 4.376925 3.541863 2.901372 2.786964 4.691779 2.861962 3.652651 3.656196 5.319865 3.879582 4.486489 3.459669 6.418771 5.515902 4.872865 7.414144 5.889488 7.404685 6.443031 7.862647 1.087791 8.326767 4.796251 6.412927 5.392829 3.335663 7.989217 6.352565 8.746509 1.799746 1.803482 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:.7435,-1.1746,2.2726;-.9316,2.3978,.4229;6.0529,-.2004,.0557;5.2072,1.0488,-1.5074;4.8864,1.555,.5869;.3511,-2.761,-.2679;-3.2229,1.0881,-2.4711;.2402,1.536,.3294;-.7961,3.8462,.4714;-4.6947,.8418,.1534;-5.6813,-1.0923,.0516;-1.9236,2.1487,-.9575;-4.6919,-.3777,.0013;-2.3288,-.2961,-.7684;-.8837,-2.165,-.2948;-3.3858,-1.0193,-.2062;-1.0727,-.8856,-.8207;-2.5525,1.0215,-1.4675;1.4609,-1.9353,-.2565;-1.9536,-2.8999,.2122;-3.213,-2.3212,.2533;3.7131,-.3173,-.2799;1.7646,-1.1426,.8551;2.299,-1.9306,-1.3666;2.8875,-.3252,.8397;3.4304,-1.1253,-1.381;-1.9501,1.8355,1.7933;4.959,.5285,-.2845;-.2386,-.3399,-1.2375;-1.7758,-3.8932,.603;-4.0597,-2.8495,.6708;-2.1319,3.015,-1.4454;2.0398,-2.5573,-2.2106;3.1029,.3055,1.6906;4.0788,-1.1104,-2.2474;-2.033,.7526,1.7372;-1.4178,2.1349,2.6961;-2.9227,2.3169,1.7191; 0.2778484 0.0997208 0.0867774 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= 1.06D-06 NBF= 1198 NBsUse= 1192 1.00D-06 EigRej= 8.90D-07 NBFU= 1192 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= 1321 1317 1317 1321 1321 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2296.74109121008 -2296.89228046156 -0.151189251479 -2296.88746403113 0.004816430429 -2296.89556704384 -0.008103012716 -2296.89575233234 -0.000185288493 -2296.89579726343 -0.000044931090 -2296.89580998918 -0.000012725752 -2296.89581177379 -0.000001784614 -2296.89581200815 -0.000000234360 -2296.89581202712 -0.000000018971 -2296.89581202798 -0.000000000859 -2296.89581202813 -0.000000000144 -2296.89581202836 -0.000000000232 -2296.89581203 13 2.289501844829e+03 -1.180625261513e+04 4.024002150920e+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. 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0.76688 0.76767 0.77417 0.78250 0.78477 0.79292 0.79843 0.80410 0.80565 0.81072 0.81697 0.82298 0.82578 0.82673 0.83919 0.84524 0.84652 0.85056 0.86462 0.86655 0.86975 0.87417 0.88072 0.88595 0.88712 0.89726 0.89820 0.90478 0.90848 0.91942 0.92090 0.92826 0.92901 0.93998 0.94242 0.94576 0.95178 0.95579 0.95867 0.96830 0.97497 0.97892 0.98847 0.99275 0.99568 1.00318 1.00618 1.00848 1.01886 1.02373 1.02905 1.03138 1.03807 1.04110 1.04299 1.05279 1.05437 1.06060 1.06499 1.07260 1.07715 1.08298 1.08925 1.09409 1.09533 1.09727 1.10586 1.10839 1.11114 1.11484 1.11878 1.12289 1.12551 1.12669 1.13136 1.13620 1.13987 1.14741 1.15222 1.15742 1.16092 1.16437 1.17042 1.17210 1.17628 1.18150 1.18258 1.18782 1.19302 1.19795 1.19996 1.20660 1.21105 1.21559 1.21818 1.22796 1.23168 1.23615 1.23940 1.24408 1.24722 1.25524 1.25697 1.25948 1.26639 1.26776 1.27294 1.27739 1.27915 1.28142 1.28711 1.28836 1.29276 1.29728 1.30162 1.30476 1.31012 1.31357 1.31938 1.32349 1.32579 1.32812 1.33022 1.33607 1.34018 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2.13155 2.13806 2.14102 2.15544 2.16351 2.17934 2.18232 2.19428 2.19522 2.20459 2.21510 2.22555 2.23068 2.23328 2.24832 2.25841 2.26412 2.26977 2.28288 2.30275 2.30719 2.31082 2.31944 2.33063 2.33742 2.35338 2.35976 2.36204 2.37541 2.37613 2.38319 2.38663 2.40352 2.40413 2.40913 2.41804 2.43518 2.44469 2.45538 2.45889 2.46992 2.48510 2.49783 2.50001 2.51317 2.52075 2.54357 2.54426 2.55522 2.56071 2.58155 2.59022 2.59967 2.61274 2.62419 2.63092 2.65175 2.65741 2.67506 2.68136 2.68951 2.69232 2.70301 2.71554 2.73463 2.73950 2.76184 2.76270 2.78435 2.79354 2.81056 2.81175 2.81757 2.83011 2.83544 2.83768 2.84658 2.86390 2.87170 2.88872 2.89476 2.89554 2.90492 2.91708 2.92213 2.92762 2.93296 2.93758 2.94866 2.95745 2.96071 2.96467 2.97402 2.97921 2.99345 3.00085 3.00870 3.02025 3.03300 3.06219 3.06405 3.07663 3.08358 3.08647 3.09291 3.10258 3.11331 3.11883 3.12419 3.13718 3.14812 3.14908 3.15701 3.16269 3.16631 3.17374 3.18252 3.19370 3.19782 3.20561 3.21275 3.21526 3.22400 3.23216 3.24276 3.24441 3.25389 3.25799 3.27042 3.28676 3.29646 3.30231 3.31451 3.31881 3.33042 3.33626 3.34668 3.34840 3.35237 3.36057 3.37100 3.38164 3.38421 3.39175 3.39987 3.40974 3.41919 3.42426 3.42902 3.43873 3.44570 3.44745 3.45676 3.46082 3.46323 3.47340 3.47925 3.48753 3.49423 3.49590 3.51017 3.51748 3.52509 3.54079 3.54725 3.54830 3.55797 3.57107 3.57660 3.58570 3.59117 3.59866 3.61156 3.61233 3.61385 3.62172 3.63087 3.63309 3.64284 3.64754 3.65732 3.66196 3.66833 3.67887 3.67911 3.69075 3.69445 3.69786 3.70535 3.71206 3.71726 3.72411 3.73611 3.73897 3.74357 3.75935 3.77857 3.79847 3.81373 3.81816 3.83246 3.84286 3.84520 3.87764 3.89144 3.90147 3.91229 3.92202 3.93697 3.93960 3.95479 3.96767 3.97970 3.98638 3.99986 4.01508 4.03321 4.05388 4.06124 4.07315 4.07579 4.08455 4.10506 4.11648 4.14118 4.14659 4.15011 4.16947 4.18662 4.19713 4.20452 4.22410 4.23380 4.24047 4.26069 4.26400 4.27221 4.27418 4.28912 4.29867 4.30830 4.31378 4.31579 4.32305 4.33313 4.34074 4.35304 4.35460 4.36147 4.37014 4.38542 4.39889 4.40516 4.41355 4.43983 4.45243 4.45965 4.47198 4.48207 4.50251 4.50445 4.52917 4.53205 4.54638 4.55157 4.56498 4.58394 4.59925 4.61116 4.62367 4.63304 4.64921 4.65435 4.65954 4.66325 4.68542 4.69336 4.69963 4.70766 4.70775 4.72488 4.73066 4.74204 4.75011 4.75978 4.76274 4.77770 4.79168 4.80944 4.82016 4.82937 4.85252 4.87092 4.88801 4.91261 4.92276 4.92890 4.94683 4.95745 4.96497 4.98049 4.99991 5.02213 5.02991 5.03166 5.04132 5.04288 5.06025 5.06326 5.07269 5.07778 5.08139 5.08681 5.12120 5.12394 5.12995 5.13234 5.15249 5.15997 5.16864 5.17586 5.19376 5.21502 5.21808 5.23926 5.24667 5.26054 5.26496 5.28564 5.29593 5.30695 5.31252 5.31843 5.32878 5.33978 5.38390 5.40572 5.41103 5.42052 5.44264 5.44849 5.45901 5.47356 5.48837 5.53223 5.54271 5.55549 5.58569 5.60407 5.60611 5.62097 5.62990 5.65287 5.65880 5.66758 5.68129 5.69661 5.70661 5.72439 5.73916 5.75652 5.77387 5.78532 5.79523 5.85105 5.86124 5.86895 5.88560 5.90345 5.91391 5.92463 5.94258 5.95677 6.01998 6.03313 6.08701 6.10326 6.21532 6.24131 6.27078 6.32795 6.35557 6.39767 6.42254 6.42556 6.46674 6.47081 6.47906 6.51603 6.51846 6.52553 6.55795 6.58132 6.58675 6.59234 6.60040 6.60573 6.61421 6.61994 6.62217 6.66112 6.67568 6.70342 6.71156 6.72227 6.72840 6.74710 6.78096 6.78507 6.83009 6.83414 6.84097 6.85292 6.89136 6.92375 6.99007 7.04721 7.07833 7.08602 7.12014 7.14372 7.14889 7.16384 7.17383 7.18253 7.19412 7.20785 7.23041 7.25051 7.26435 7.26889 7.27730 7.29088 7.31005 7.31641 7.32817 7.32832 7.33850 7.34466 7.35561 7.36158 7.38705 7.40285 7.43593 7.44119 7.44719 7.46652 7.47827 7.48236 7.50188 7.50449 7.51236 7.54896 7.58541 7.59322 7.61365 7.64113 7.65466 7.66570 7.67625 7.68163 7.68604 7.69632 7.70870 7.82612 7.82836 7.82972 7.84008 7.86219 7.86470 7.88928 7.90212 7.92769 7.93805 7.94258 7.97215 7.99597 8.02767 8.05806 8.09101 8.09241 8.09934 8.15008 8.18155 8.25605 8.27917 8.30967 8.31942 8.37992 8.38623 8.42650 8.46418 8.52503 8.63181 8.71670 8.98509 9.08808 9.11272 9.16576 9.35082 9.36216 10.16672 10.27742 10.32474 10.41070 10.46280 10.58692 10.73755 10.90571 11.18880 11.20403 11.21947 14.29638 14.31855 14.32404 14.33054 14.37058 14.37878 14.39288 14.39983 14.41880 14.43548 14.44579 14.45614 14.45949 14.48108 14.48907 14.54450 14.59371 14.59644 14.62108 14.64865 14.66228 14.67817 14.79673 14.82883 14.87882 14.97656 15.01451 15.08689 15.10017 15.41303 17.80101 17.91875 18.14780 19.28017 19.29082 19.30397 19.33661 19.34397 19.34761 19.36097 19.36305 19.39393 19.44013 19.45089 19.45646 19.61670 19.84540 19.85951 23.95618 24.11014 24.16171 24.41150 24.90577 24.93215 24.97153 24.98400 25.11441 25.32978 25.34167 25.39408 25.40395 25.76649 25.77217 26.47572 27.14864 28.55402 35.96275 36.14576 50.04335 50.16594 50.28138 50.32317 50.48536 50.51314 66.95606 67.02586 67.04261 190.17532 216.20678 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 -1.135072 0.499420 -0.433821 -0.478867 -0.505750 -0.739851 -0.722940 -0.254028 -0.428870 -0.380120 -0.345359 -0.703366 -0.136402 0.694684 0.496189 -0.009175 0.053314 1.128696 -1.014162 -0.213932 0.008987 -0.159932 2.337988 -0.417840 -0.052438 -0.033578 -0.419388 1.529291 0.149526 0.157653 0.172433 0.233116 0.155740 0.162204 0.149977 0.255797 0.192326 0.207547 -0.00000 1.2175 -3.7541 1.7988 4.3371 -208.3935 -173.4435 -167.9486 -2.5971 -13.9748 3.8985 -25.1316 9.8183 15.3133 -2.5971 -13.9748 3.8985 152.9274 -17.9921 29.4257 -14.4514 -12.4376 30.9956 40.3495 15.2441 -7.2248 11.2236 -11630.3761 -3330.1103 -1420.1941 -8.2248 -130.7983 96.4030 -94.9424 -131.5716 55.9052 -2142.6251 -1901.6611 -724.8454 44.0631 -39.1045 -4.5200 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS28 APULGAR 2023-03-18T00:00:00.000 0 Single Point fomesafen CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2296.895812 RMSD=7.189e-09 Dipole=-0.5789726,-1.2454888,-1.0125374 Quadrupole=-16.4805291,7.3446614,9.1358677,7.0079588,-11.3313983,-2.0177322 PG=C01 [X(C15H10Cl1F3N2O6S1)] 0 -0.668316672 -0.6298139182 -2.5071877653 0 1.2355805701 2.2971350738 0.0998779898 0 -5.986324909 0.4850814072 -0.378954393 0 -5.123448234 1.2992960295 1.4407966079 0 -4.6141832773 2.1670326808 -0.4913086645 0 -0.6094985112 -2.7179022004 -0.3251931171 0 3.183896998 0.194329972 2.7687434093 0 -0.0215684735 1.5720374737 -0.0353876735 0 1.2519655304 3.7327746941 0.3393833191 0 4.7941697483 0.3028275238 0.2172547458 0 5.5694318986 -1.7126990362 -0.0303074941 0 2.102988418 1.6713943859 1.444416919 0 4.6569361208 -0.914561016 0.1192580822 0 2.2685403625 -0.7186014862 0.782944305 0 0.6750527186 -2.2824212576 -0.1230005565 0 3.2812957485 -1.4323270325 0.1339734042 0 0.9582272204 -1.1608352734 0.6587083348 0 2.5784424653 0.4022354743 1.7434421115 0 -1.6261022138 -1.7858365322 -0.2189296112 0 1.6958286399 -3.0198805908 -0.7197805162 0 3.0076244739 -2.5906994465 -0.5866390395 0 -3.6981647166 0.0404398019 0.0304564915 0 -1.7728578303 -0.7612370264 -1.159734076 0 -2.5312939809 -1.9042009361 0.8305140554 0 -2.8050588 0.1590276362 -1.0294652264 0 -3.5731411362 -0.9945191102 0.9568582105 0 2.2802291427 1.9031257776 -1.3088867331 0 -4.8488989274 1.0044067113 0.1502947609 0 0.1582206534 -0.6167000628 1.1394784164 0 1.4440823639 -3.8904763058 -1.3109951725 0 3.8218503608 -3.11911543 -1.0640599254 0 2.36563461 2.3958869006 2.1062483977 0 -2.3940594147 -2.709542909 1.5410577508 0 -2.898017474 0.9646762341 -1.7440616912 0 -4.2728372849 -1.0766759481 1.7784522362 0 2.2483967403 0.8279125266 -1.4693653411 0 1.8424693012 2.4321187724 -2.1553947364 0 3.2898049062 2.2473130498 -1.0953888779