Gaussian 16 GINC-ESTREMERA APULGAR Optimization thifensulfuron_methyl CONF35 octanol EM64L-G16RevC.01 1-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 100 100 644 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C12H13N5O6S2)] C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 374.2882999999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6796,-1.69,-.2541;-3.6595,2.0452,.3967;-2.2454,-2.8123,.4608;-1.5162,-1.7633,-1.6888;-1.5544,2.8659,-1.2677;-.7664,-1.171,2.5084;-.4001,.9542,-1.424;3.4153,-.6254,-2.1678;-.1575,-1.3762,.3303;1.3585,-.6623,1.9413;3.4962,.0916,1.7197;2.33,-.6761,-.1697;4.5285,.1196,-.393;-2.6422,-.2748,.1911;-2.4384,1.0199,-.2249;-3.7841,-.4283,1.0086;-4.4294,.757,1.1945;.077,-1.0853,1.6461;-1.3509,1.5824,-1.0373;2.4277,-.4115,1.1255;4.5235,.3432,.913;3.4095,-.3936,-.8795;5.7593,.8919,1.5311;-.5548,3.5685,-2.0108;2.2511,-1.1832,-2.7808;-4.1141,-1.3619,1.4365;.5874,-1.1784,-.3496;-5.3244,.9275,1.7736;6.3731,1.4059,.7955;5.5205,1.5678,2.3499;6.3505,.073,1.9477;.4026,3.5574,-1.4905;-.4346,3.1474,-3.0083;-.9102,4.5914,-2.0911;1.3971,-.5125,-2.6965;2.0046,-2.1578,-2.3593;2.5047,-1.3051,-3.8301;1.5082,-.4476,2.9193; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3369083/Gau-24885.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3369083/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 thifensulfuron_methyl CONF35 octanol 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.446 1.4459 1.6603 1.7684 1.7114 1.6996 1.3198 1.43 1.2093 1.2034 1.3089 1.4291 1.3678 1.0278 1.3814 1.3681 1.0125 1.3221 1.3302 1.3255 1.3225 1.325 1.3237 1.3751 1.4128 1.4693 1.3623 1.0787 1.0795 1.4867 1.0872 1.0883 1.0926 1.0897 1.0894 1.0858 1.0892 1.09 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.702 109.3518 106.4802 104.7891 110.5998 105.0196 92.273 117.4352 119.1899 122.4089 117.9017 118.1111 130.823 114.1136 114.9348 115.0626 114.9415 115.1198 126.6301 119.913 113.3991 110.3908 119.9758 129.5955 111.5496 124.8068 123.6436 112.3866 120.5043 127.1079 123.4603 121.0844 115.451 124.9839 110.7729 124.2389 115.6831 119.2417 125.075 124.6612 117.3675 117.9621 119.6063 115.2561 125.1375 111.2589 111.0766 109.3706 109.8339 107.8671 107.2977 111.1644 111.2815 105.8137 109.6468 109.4215 109.4256 111.4194 111.551 105.5429 110.0802 109.078 109.0236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 31 -58.0906 136.5164 172.4245 7.0315 55.8345 -109.5585 178.0835 -4.8713 -50.3714 126.6738 62.1604 -120.7944 -0.1708 -178.1433 0.2826 179.9143 -1.3305 177.9386 -61.4809 61.0483 179.8175 -0.1144 179.8059 63.1718 -60.2953 -178.5639 8.1285 -171.1272 173.4925 -5.7633 -175.2014 4.0736 0.3981 179.6731 174.6397 -5.1885 -0.9309 179.2409 -179.3504 0.4664 -0.2671 -179.1399 179.5893 -0.2215 179.6488 -0.2631 -0.1484 178.7182 -179.4813 0.434 177.2336 -5.0458 0.0241 177.7448 -177.2306 2.6962 0.1859 -179.8873 -5.3421 173.9335 177.1245 -3.5999 -0.3141 -179.9162 179.7581 0.156 -158.3151 -35.6237 82.6232 22.7347 145.426 -96.3271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 669 A 644 A 1032 669 2737.5947326399 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= 644 RedAO= T EigKep= 1.11D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.46D-07 NBFU= 643 Berny optimization. local minimum Step number 32 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00132 0.00403 0.00620 0.00903 0.01293 0.01418 0.01573 0.01804 0.01857 0.01957 0.02043 0.02182 0.02200 0.02330 0.02364 0.02543 0.02677 0.02736 0.02862 0.03416 0.03986 0.04426 0.05023 0.06148 0.06855 0.07283 0.07617 0.09583 0.10280 0.10308 0.10708 0.10768 0.11068 0.12017 0.14040 0.14927 0.15716 0.15869 0.15976 0.16004 0.16011 0.16021 0.16036 0.16044 0.16076 0.16140 0.16355 0.16627 0.20325 0.22260 0.22550 0.23204 0.23659 0.24165 0.24801 0.24843 0.24900 0.24991 0.25098 0.25203 0.25748 0.26012 0.26291 0.27357 0.27740 0.29483 0.31712 0.33530 0.34037 0.34529 0.34658 0.34839 0.34867 0.34916 0.35018 0.35137 0.35163 0.35289 0.35313 0.36050 0.36150 0.36896 0.37650 0.40699 0.41616 0.41950 0.43288 0.44920 0.45585 0.47614 0.50017 0.50648 0.50948 0.54990 0.56347 0.56832 0.59910 0.60854 0.61055 0.62010 0.63783 0.69897 0.85340 0.89731 0.97950 1.01805 1.04058 -3.58837407e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.75735 2.76013 3.18078 3.38472 3.28502 3.25289 2.52815 2.73917 2.30414 2.29329 2.50091 2.74530 2.60888 1.94857 2.62951 2.60909 1.91728 2.51937 2.53835 2.52221 2.51667 2.52689 2.52456 2.61453 2.68062 2.78407 2.58357 2.04059 2.04290 2.82282 2.05945 2.06189 2.07119 2.06164 2.06123 2.05508 2.05892 2.06140 2.05569 2.08044 1.90433 1.86045 1.81759 1.94032 1.84800 1.60609 2.03254 2.06851 2.14453 2.02197 2.04123 2.28830 1.98158 2.01239 2.00472 2.00450 2.00735 2.21292 2.07780 1.99223 1.91562 2.10910 2.25824 1.94889 2.16233 2.17193 1.96193 2.09383 2.22741 2.16277 2.10498 2.01544 2.16652 1.94668 2.16996 2.02188 2.07368 2.18759 2.17590 2.04783 2.05925 2.08350 2.01341 2.18627 1.93583 1.93199 1.89911 1.92725 1.88941 1.87861 1.91980 1.92066 1.83538 1.92329 1.93138 1.93167 1.92565 1.92588 1.82608 1.93085 1.92906 1.92390 -1.08606 2.47625 2.95791 0.23704 0.91033 -1.81055 3.02613 -0.14004 -0.96363 2.15338 0.99976 -2.16641 -0.00311 -3.12413 0.00502 3.14000 -0.00278 3.13190 -1.06140 1.06077 -3.14151 -0.00067 3.13962 1.08322 -1.05579 -3.12490 0.21989 -2.92240 2.93647 -0.20583 -3.05198 0.09029 0.04051 -3.10040 3.09534 -0.03795 0.00354 -3.12975 -3.13042 0.00225 0.00519 -3.11433 3.12564 -0.00679 -3.13842 0.00461 -0.00704 3.11234 -3.13842 0.00179 3.11864 -0.04581 0.00059 3.11932 -3.11687 0.03377 0.00316 -3.12939 -0.02335 3.11131 -3.13989 -0.00523 -0.00550 -3.13986 3.12698 -0.00738 -2.76756 -0.62192 1.43910 0.39460 2.54023 -1.68193 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 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 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 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0.00007 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00015 0.00015 0.00017 0.00016 0.00016 0.00017 2.75735 2.76013 3.18078 3.38472 3.28502 3.25289 2.52815 2.73917 2.30414 2.29329 2.50091 2.74529 2.60889 1.94857 2.62951 2.60909 1.91728 2.51937 2.53835 2.52221 2.51668 2.52690 2.52456 2.61453 2.68062 2.78407 2.58358 2.04059 2.04290 2.82282 2.05945 2.06188 2.07119 2.06164 2.06123 2.05508 2.05892 2.06140 2.05569 2.08044 1.90433 1.86045 1.81759 1.94032 1.84801 1.60609 2.03254 2.06850 2.14453 2.02196 2.04123 2.28830 1.98158 2.01239 2.00471 2.00449 2.00735 2.21293 2.07779 1.99223 1.91563 2.10911 2.25823 1.94889 2.16233 2.17192 1.96193 2.09383 2.22741 2.16277 2.10498 2.01544 2.16652 1.94668 2.16996 2.02188 2.07368 2.18760 2.17590 2.04783 2.05925 2.08350 2.01341 2.18628 1.93583 1.93199 1.89911 1.92726 1.88940 1.87861 1.91980 1.92066 1.83538 1.92329 1.93138 1.93166 1.92565 1.92588 1.82608 1.93085 1.92906 1.92390 -1.08602 2.47629 2.95795 0.23707 0.91037 -1.81051 3.02609 -0.14007 -0.96367 2.15335 0.99972 -2.16645 -0.00311 -3.12413 0.00502 3.14000 -0.00279 3.13189 -1.06130 1.06087 -3.14142 -0.00070 3.13960 1.08328 -1.05573 -3.12484 0.21988 -2.92241 2.93646 -0.20584 -3.05210 0.09017 0.04055 -3.10037 3.09546 -0.03781 0.00351 -3.12977 -3.13041 0.00225 0.00518 -3.11433 3.12564 -0.00678 -3.13843 0.00459 -0.00704 3.11234 -3.13842 0.00180 3.11864 -0.04581 0.00059 3.11933 -3.11687 0.03377 0.00315 -3.12939 -0.02328 3.11139 -3.13981 -0.00515 -0.00550 -3.13986 3.12698 -0.00738 -2.76741 -0.62176 1.43927 0.39475 2.54040 -1.68176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.000364 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.349116e-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 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4591 1.4606 1.6832 1.7911 1.7384 1.7214 1.3378 1.4495 1.2193 1.2136 1.3234 1.4528 1.3806 1.0311 1.3915 1.3807 1.0146 1.3332 1.3432 1.3347 1.3318 1.3372 1.3359 1.3836 1.4185 1.4733 1.3672 1.0798 1.0811 1.4938 1.0898 1.0911 1.096 1.091 1.0908 1.0875 1.0895 1.0908 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 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.2004 109.1104 106.5959 104.1405 111.1723 105.8827 92.022 116.4558 118.5167 122.8723 115.8502 116.9538 131.1097 113.5362 115.3013 114.8618 114.8492 115.0129 126.7912 119.0493 114.1463 109.7572 120.8427 129.3874 111.6634 123.8922 124.4423 112.4102 119.9673 127.6212 123.9174 120.6063 115.4763 124.1323 111.5366 124.3298 115.8453 118.8129 125.3399 124.6701 117.3318 117.9866 119.376 115.3597 125.2642 110.915 110.6946 108.811 110.4235 108.255 107.6362 109.9963 110.0458 105.1596 110.1966 110.6597 110.6764 110.3315 110.3446 104.6265 110.6297 110.527 110.2314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 -62.2266 141.8786 169.476 13.5812 52.1581 -103.7367 173.3843 -8.0237 -55.2122 123.3798 57.2818 -124.1262 -0.178 -178.9993 0.2875 179.9087 -0.1592 179.4445 -60.8137 60.7778 -179.9954 -0.0385 179.8872 62.0637 -60.4925 -179.0435 12.5991 -167.4414 168.2473 -11.7932 -174.8657 5.1733 2.3213 -177.6397 177.3501 -2.1741 0.2028 -179.3214 -179.3601 0.1288 0.2971 -178.438 179.0862 -0.3888 -179.8181 0.2641 -0.4035 178.324 -179.8181 0.1026 178.6847 -2.6248 0.0336 178.7242 -178.5835 1.9351 0.1808 -179.3006 -1.3376 178.2652 -179.9022 -0.2994 -0.315 -179.9006 179.163 -0.4226 -158.5694 -35.6333 82.4546 22.6086 145.5447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0447478975 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6796,-1.69,-.2541;-3.6595,2.0452,.3968;-2.2454,-2.8123,.4608;-1.5162,-1.7633,-1.6888;-1.5544,2.8659,-1.2677;-.7664,-1.171,2.5084;-.4001,.9542,-1.424;3.4153,-.6254,-2.1678;-.1575,-1.3762,.3303;1.3585,-.6623,1.9413;3.4962,.0915,1.7197;2.33,-.6761,-.1697;4.5285,.1196,-.393;-2.6422,-.2748,.1911;-2.4384,1.0199,-.2249;-3.7841,-.4283,1.0086;-4.4294,.757,1.1945;.077,-1.0853,1.6461;-1.3509,1.5824,-1.0373;2.4277,-.4115,1.1255;4.5235,.3432,.913;3.4095,-.3936,-.8795;5.7593,.8919,1.531;-.5548,3.5685,-2.0108;2.2511,-1.1832,-2.7808;-4.1141,-1.362,1.4365;.5874,-1.1784,-.3496;-5.3244,.9275,1.7736;6.3731,1.4059,.7955;5.5205,1.5678,2.3499;6.3505,.073,1.9477;.4026,3.5574,-1.4905;-.4346,3.1474,-3.0083;-.9102,4.5914,-2.091;1.3971,-.5125,-2.6966;2.0046,-2.1578,-2.3593;2.5047,-1.3051,-3.8301;1.5082,-.4476,2.9193; 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1.792906 0.000000 5.477860 8.098168 6.583000 4.489470 6.224601 7.152838 4.270478 2.022862 4.938495 5.936710 5.845084 3.729024 4.269279 6.532451 6.438513 7.903224 8.721440 6.003962 5.446761 5.056888 5.452209 3.236347 6.696332 5.850176 1.087822 8.372056 3.979394 9.795080 6.659593 7.498640 7.121964 5.584682 5.200541 6.844229 1.789310 1.787179 0.000000 4.706020 6.230581 5.154134 5.694362 5.893033 2.420687 4.815401 5.475569 3.232565 1.014582 2.412088 3.223930 4.560561 5.003063 5.180396 5.738939 6.373837 2.023142 5.113912 2.032971 3.747458 4.279306 4.717693 6.366379 5.818076 6.051550 3.482109 7.168578 5.670565 4.568049 5.010097 5.671473 6.925125 7.142372 5.596211 5.584346 6.900692 0.000000 C12H13N5O6S2 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 0 374.2882999999998 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0.3085403 0.1336300 0.1234928 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= 658 658 658 658 658 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.05D-07 NBFU= 643 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= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 -8.29338101e-02 2.47263304e+00 -1.67020292e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002934190 0.006808407 0.003803805 -0.005277711 0.015080035 0.000364168 -0.005860867 -0.013716430 0.006256299 0.002633817 -0.002969422 -0.016737433 -0.005323392 0.012357247 -0.000384166 -0.010971696 -0.000125770 0.014535619 0.015522086 -0.007374368 -0.006482110 0.006651780 0.000523460 -0.010796262 0.005112621 -0.003292232 -0.004163342 -0.000379728 0.000424187 0.005968301 0.000946998 0.002388639 0.012319960 -0.009064962 -0.003975406 -0.004621085 0.010407557 0.002816897 -0.006711088 -0.003242764 -0.001922714 0.001563027 0.007580263 0.000606239 -0.004844363 -0.002567852 -0.005656663 0.002133813 -0.007535073 -0.002757215 0.006028022 0.005591136 0.000592374 -0.004801396 -0.008905158 -0.006588707 0.006998144 -0.001181647 -0.000778124 0.000380415 0.008194589 0.003767953 0.003988386 -0.001017713 0.000088815 0.001911462 0.003935361 0.002459222 0.001647084 0.006947617 0.007438863 -0.006114515 -0.009835435 -0.004703443 -0.007306112 0.001173730 -0.001351936 -0.000210849 0.000781751 0.001366730 -0.002193957 -0.000944543 0.000580586 0.000590649 0.000713143 0.000618783 -0.001823027 -0.001140507 0.000994951 0.001566691 0.000690534 -0.002234166 0.000700962 0.000660269 -0.001806831 0.001856228 -0.000768774 -0.002479415 -0.000640045 -0.001556082 0.001321184 0.000528408 -0.000534578 0.001550293 0.001989475 0.000543751 -0.000525881 0.002101974 0.001747726 0.000312356 -0.001298795 -0.000792055 0.000161503 0.001895650 0.016737433 0.005460499 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1987.02600927390 -1987.02602706226 -0.000017788362 -1987.02602688544 0.000000176823 -1987.02602733731 -0.000000451870 -1987.02602734278 -0.000000005472 -1987.02602734525 -0.000000002468 -1987.02602734519 0.000000000059 -1987.02602734551 -0.000000000316 -1987.02602734532 0.000000000186 -1987.02602735 9 1.981427733295e+03 -1.013413848971e+04 3.437402634543e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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) PT111191.600S Sat Apr 2 00:46:35 2022 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.773665 -0.187347 -0.214159 -0.257072 -0.118840 -0.316918 -0.298530 -0.164524 -0.568380 -0.438516 -0.114916 -0.302143 -0.227241 -0.945497 0.314545 0.631323 -0.408509 0.242491 0.020291 0.180886 0.134008 0.271926 -0.579303 -0.189749 -0.242414 0.194974 0.496830 0.221379 0.177202 0.175413 0.195140 0.190299 0.187968 0.183713 0.201669 0.184734 0.186197 0.409405 -0.00000 -89.10263 -88.91298 -19.18909 -19.18598 -19.14573 -19.14525 -19.13486 -19.12731 -14.38284 -14.37474 -14.34057 -14.33041 -14.32798 -10.34755 -10.33450 -10.32734 -10.31939 -10.27806 -10.24915 -10.24445 -10.22871 -10.22686 -10.22287 -10.20819 -10.17119 -8.16296 -7.99862 -6.12619 -6.12520 -6.12408 -5.96139 -5.95743 -5.95504 -1.15434 -1.13245 -1.11990 -1.09562 -1.04633 -1.04566 -1.03943 -0.98069 -0.94981 -0.92501 -0.92439 -0.90056 -0.79728 -0.79233 -0.77050 -0.73802 -0.73500 -0.72191 -0.69856 -0.65934 -0.63910 -0.62683 -0.60459 -0.59377 -0.58918 -0.57584 -0.56139 -0.54839 -0.52958 -0.51629 -0.51385 -0.50372 -0.50248 -0.49235 -0.48442 -0.48042 -0.47199 -0.46580 -0.45615 -0.45209 -0.43555 -0.43350 -0.43032 -0.42408 -0.42014 -0.40388 -0.40162 -0.39945 -0.39399 -0.39040 -0.38021 -0.37447 -0.36961 -0.35800 -0.34876 -0.34214 -0.34038 -0.33381 -0.32303 -0.31454 -0.30823 -0.30499 -0.29926 -0.29396 -0.29138 -0.28312 -0.27515 -0.09491 -0.05961 -0.04384 -0.01198 -0.00802 -0.00438 0.00491 0.00862 0.01609 0.01790 0.02488 0.02779 0.02868 0.03111 0.03553 0.04111 0.04250 0.04360 0.04582 0.05172 0.05519 0.05800 0.06296 0.06327 0.07171 0.07262 0.07791 0.07979 0.08261 0.08798 0.08829 0.08933 0.09326 0.09586 0.10075 0.10243 0.10503 0.10794 0.11097 0.11216 0.11612 0.12422 0.12495 0.13040 0.13303 0.13631 0.13775 0.14199 0.14353 0.14644 0.14922 0.15675 0.15839 0.16386 0.16442 0.16532 0.16691 0.17037 0.17401 0.18053 0.18264 0.18653 0.19075 0.19299 0.19555 0.19873 0.19957 0.20389 0.20706 0.20794 0.20960 0.21254 0.21504 0.22085 0.22102 0.22315 0.22671 0.22959 0.23348 0.23761 0.23931 0.24244 0.24515 0.24890 0.25381 0.25554 0.25732 0.26167 0.26285 0.26462 0.26799 0.27143 0.27472 0.28107 0.28361 0.28571 0.28746 0.29233 0.29431 0.29632 0.29954 0.30562 0.30697 0.31282 0.31449 0.31624 0.31799 0.32341 0.32740 0.32899 0.33450 0.33813 0.34110 0.34750 0.34874 0.35154 0.35218 0.35614 0.36089 0.36723 0.36935 0.37454 0.37880 0.38113 0.38655 0.38751 0.39278 0.39661 0.40182 0.40731 0.40871 0.41232 0.42166 0.42307 0.42675 0.43520 0.43864 0.44191 0.44764 0.45196 0.45433 0.45866 0.46270 0.46827 0.47344 0.48389 0.49056 0.49966 0.50346 0.51260 0.51883 0.52665 0.52939 0.53434 0.53639 0.55617 0.55758 0.56208 0.57144 0.57364 0.58049 0.58246 0.59514 0.59984 0.60543 0.61531 0.62393 0.63145 0.63913 0.64928 0.64992 0.65321 0.66112 0.66978 0.67696 0.68187 0.69135 0.69253 0.69559 0.70743 0.71895 0.72664 0.72977 0.73625 0.73835 0.74429 0.74563 0.75359 0.75673 0.76054 0.76766 0.77625 0.78576 0.79303 0.79997 0.80167 0.81702 0.81949 0.83168 0.83568 0.84423 0.85169 0.85975 0.86527 0.88172 0.88492 0.89169 0.89726 0.90549 0.91245 0.92128 0.92978 0.93534 0.93777 0.94826 0.95064 0.95419 0.95696 0.96221 0.97302 0.98277 0.98937 0.99939 1.00212 1.01085 1.01596 1.01995 1.02196 1.03284 1.03822 1.05239 1.05781 1.06437 1.06656 1.06790 1.07943 1.08334 1.08804 1.09348 1.10238 1.10683 1.12248 1.13374 1.14286 1.15405 1.16697 1.17130 1.17664 1.17906 1.18293 1.19474 1.20220 1.21474 1.22141 1.22725 1.23642 1.24050 1.24973 1.26071 1.26997 1.27754 1.28295 1.30156 1.31545 1.31845 1.33136 1.33641 1.34696 1.35727 1.36016 1.36206 1.37007 1.38333 1.39100 1.39766 1.41898 1.42750 1.43760 1.44874 1.46055 1.46312 1.47409 1.48466 1.49940 1.53236 1.53520 1.53682 1.54041 1.55157 1.55443 1.56861 1.57478 1.58468 1.59709 1.60649 1.61510 1.62832 1.63726 1.64274 1.65052 1.65740 1.66604 1.67025 1.67365 1.68404 1.68624 1.70222 1.71003 1.71591 1.72325 1.73063 1.73882 1.75061 1.75454 1.76160 1.77848 1.78110 1.78941 1.79374 1.79724 1.81375 1.81874 1.82645 1.84591 1.84986 1.85792 1.87011 1.89193 1.91149 1.91637 1.92560 1.92900 1.94039 1.95366 1.96849 1.97690 1.98577 2.01146 2.02802 2.03862 2.05207 2.06128 2.06568 2.07173 2.08448 2.10114 2.11328 2.12106 2.12545 2.12861 2.14518 2.15030 2.15827 2.17407 2.18575 2.19752 2.21058 2.22572 2.24871 2.26066 2.27997 2.30443 2.34001 2.35308 2.38388 2.40392 2.41721 2.43102 2.43656 2.45251 2.46065 2.46400 2.49761 2.51132 2.51702 2.52252 2.52761 2.53510 2.53894 2.54642 2.55111 2.55993 2.57030 2.57893 2.59368 2.59692 2.60619 2.61393 2.64308 2.66304 2.67029 2.69223 2.70669 2.71568 2.71727 2.73857 2.75663 2.76083 2.76695 2.77163 2.78033 2.80217 2.80769 2.81983 2.82227 2.82520 2.82912 2.84423 2.85132 2.85906 2.86347 2.87458 2.88713 2.89933 2.90920 2.91361 2.91792 2.92739 2.93436 2.94519 2.95330 2.95923 2.97792 2.99536 3.01072 3.02457 3.02888 3.03797 3.03982 3.04798 3.06361 3.08817 3.11466 3.12080 3.14510 3.15866 3.18820 3.20783 3.21107 3.22992 3.23211 3.25861 3.31022 3.33402 3.34058 3.35880 3.36743 3.39099 3.40613 3.43419 3.47163 3.50135 3.53945 3.54711 3.56438 3.59756 3.59975 3.63029 3.65752 3.68247 3.70254 3.73764 3.78280 3.79179 3.79995 3.81650 3.84547 3.86452 3.89125 3.92092 3.92885 3.94355 3.96663 3.98117 3.99891 4.01560 4.05844 4.07376 4.10567 4.11061 4.13969 4.36507 4.40812 4.41358 4.45716 4.52181 4.67536 4.75780 4.93800 4.98484 5.00527 5.01416 5.03869 5.06928 5.08404 5.08881 5.09834 5.11135 5.16252 5.20766 5.28380 5.29593 5.31466 5.32816 5.35045 5.38711 5.65465 5.79818 5.83463 5.92283 7.98709 8.20078 17.26735 17.36918 17.42910 17.45118 17.52555 17.57728 23.57280 23.79730 23.80152 23.83975 23.85952 23.86825 23.88880 23.91835 23.93130 23.97643 24.02159 24.13051 35.51728 35.57219 35.63301 35.70410 35.71206 49.88385 49.89587 49.92454 49.95191 50.01504 50.03807 189.15724 189.31475 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.688093 -0.233587 -0.218672 -0.260659 -0.117585 -0.312564 -0.285732 -0.176003 -0.484225 -0.433741 -0.104676 -0.270722 -0.214523 -0.859231 0.496544 0.622122 -0.343589 0.206952 -0.236497 0.158988 0.120071 0.238561 -0.570054 -0.179219 -0.233468 0.199153 0.467840 0.226481 0.178801 0.176645 0.196768 0.190942 0.190676 0.185883 0.205091 0.186963 0.188249 0.409925 -0.00000 -7.78693431e-02 2.70464985e+00 -1.42436148e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1979 6.8745 -3.6204 7.7721 -139.4139 -159.4142 -160.9802 14.7691 -1.5790 0.0622 13.8555 -6.1448 -7.7108 14.7691 -1.5790 0.0622 130.3791 121.9972 19.8340 -32.2454 -12.4022 -108.1730 -30.2841 20.7977 5.2305 14.4661 -7230.4126 -2367.1962 -1756.0371 54.7228 94.1859 110.0982 31.1720 -85.2380 20.4787 -1823.8034 -1589.2208 -751.7805 -47.0474 -0.8913 40.9260 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1987.0260273 5.801E-9 7.614E-6 9.4893008,-3.8768234,-5.6124774,-11.0899049,3.2277708,-0.4288293 C01 [X(C12H13N5O6S2)] 0.2121692 3.0460637 0.1627286 -0.000005979 0.000000518 0.000008471 0.000004100 -0.000003275 -0.000003813 -0.000000213 0.000001364 0.000008940 0.000002025 -0.000002458 -0.000012854 0.000003604 -0.000003148 -0.000016848 0.000003361 0.000000325 -0.000003268 0.000011662 -0.000008518 -0.000007335 -0.000006342 -0.000015472 -0.000011148 0.000014430 -0.000007562 -0.000004803 -0.000015982 0.000018172 -0.000001782 -0.000000088 0.000004588 0.000006202 -0.000006945 -0.000011245 0.000006067 0.000004281 -0.000017884 -0.000003571 0.000001339 0.000010791 -0.000002824 -0.000002667 0.000015185 -0.000002880 0.000005016 -0.000000891 0.000002290 -0.000003897 0.000004104 -0.000002350 0.000004834 0.000006934 0.000022480 -0.000017073 0.000005365 0.000009139 0.000003967 -0.000010184 -0.000015235 -0.000001510 0.000004266 0.000007311 -0.000008566 0.000024796 0.000007598 -0.000001466 0.000003085 0.000006702 -0.000002108 -0.000003320 0.000004618 0.000017916 -0.000000760 0.000011241 -0.000003414 0.000004895 0.000002148 -0.000007755 0.000002680 0.000006070 -0.000000170 0.000004004 -0.000003298 -0.000000483 0.000000910 -0.000001661 0.000000024 -0.000001099 -0.000000744 0.000002856 -0.000000418 -0.000004529 0.000002567 -0.000003045 -0.000007623 0.000001293 -0.000003768 -0.000006347 0.000002783 -0.000001978 -0.000006386 -0.000000180 -0.000005223 -0.000002036 -0.000001461 -0.000004652 0.000005948 0.000000161 -0.000008569 0.000003008 0.000000081 0.000001489 0.000003104 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7065,-1.7642,-.2231;-3.69,2.0318,.3664;-2.2916,-2.876,.5189;-1.5049,-1.8964,-1.6636;-1.3887,2.8546,-1.1316;-.7794,-1.0962,2.5648;-.3529,.8662,-1.3721;3.3407,-.5984,-2.2259;-.1672,-1.4485,.3803;1.3394,-.5688,1.9459;3.4956,.1867,1.6842;2.2906,-.6244,-.1886;4.5039,.174,-.465;-2.6902,-.3178,.1624;-2.428,.9872,-.215;-3.8871,-.4773,.9068;-4.5318,.7147,1.0874;.0599,-1.0475,1.6817;-1.2821,1.5315,-.964;2.4114,-.3331,1.1083;4.5215,.4204,.8492;3.3643,-.3483,-.9266;5.7775,.9696,1.4427;-.308,3.504,-1.8467;2.135,-1.1697,-2.8005;-4.2367,-1.4248,1.2892;.5459,-1.1919,-.319;-5.4592,.8902,1.6144;6.3828,1.464,.6833;5.5497,1.6595,2.2567;6.3613,.1423,1.8621;.6317,3.3631,-1.3108;-.2305,3.098,-2.8561;-.5788,4.5569,-1.8761;1.2947,-.4881,-2.6722;1.9187,-2.1366,-2.3441;2.3665,-1.2954,-3.856;1.4855,-.3183,2.9181; Gaussian 16 GINC-ESTREMERA APULGAR Optimization thifensulfuron_methyl CONF35 octanol EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7065,-1.7642,-.2231;-3.69,2.0318,.3664;-2.2916,-2.876,.5189;-1.5049,-1.8964,-1.6637;-1.3887,2.8546,-1.1316;-.7794,-1.0962,2.5648;-.3529,.8662,-1.372;3.3407,-.5984,-2.2259;-.1672,-1.4485,.3803;1.3394,-.5688,1.9459;3.4956,.1867,1.6842;2.2906,-.6244,-.1886;4.5039,.174,-.465;-2.6902,-.3178,.1624;-2.428,.9872,-.215;-3.8871,-.4773,.9068;-4.5318,.7147,1.0874;.0599,-1.0475,1.6817;-1.2821,1.5315,-.964;2.4114,-.3331,1.1083;4.5215,.4204,.8492;3.3643,-.3483,-.9266;5.7775,.9696,1.4427;-.308,3.504,-1.8467;2.135,-1.1697,-2.8005;-4.2367,-1.4248,1.2892;.5459,-1.1919,-.319;-5.4592,.8902,1.6144;6.3828,1.464,.6833;5.5497,1.6595,2.2567;6.3613,.1423,1.8621;.6317,3.3631,-1.3108;-.2305,3.098,-2.8561;-.5788,4.5569,-1.8761;1.2947,-.4881,-2.6722;1.9187,-2.1366,-2.3441;2.3665,-1.2954,-3.856;1.4855,-.3183,2.9181; Optimization thifensulfuron_methyl CONF35 octanol 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/thifensulfuron_methyl/octanol/CONF35/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 1 1 1 2 2 5 5 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 21 23 23 23 24 24 24 25 25 25 3 4 9 14 15 17 19 24 18 19 22 25 18 27 18 20 38 20 21 20 22 21 22 15 16 19 17 26 28 23 29 30 31 32 33 34 35 36 37 1.4591 1.4606 1.6832 1.7911 1.7384 1.7214 1.3378 1.4495 1.2193 1.2136 1.3234 1.4528 1.3806 1.0311 1.3915 1.3807 1.0146 1.3332 1.3432 1.3347 1.3318 1.3372 1.3359 1.3836 1.4185 1.4733 1.3672 1.0798 1.0811 1.4938 1.0898 1.0911 1.096 1.091 1.0908 1.0875 1.0895 1.0908 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 3 3 3 4 4 9 15 19 22 1 1 18 18 18 20 20 20 21 1 1 15 2 2 14 14 14 17 2 2 16 6 6 9 5 5 7 10 10 11 11 11 13 8 8 12 21 21 21 29 29 30 5 5 5 32 32 33 8 8 8 35 35 36 1 1 1 1 1 1 2 5 8 9 9 9 10 10 10 11 12 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 9 14 9 14 14 17 24 25 18 27 27 20 38 38 21 22 22 15 16 16 14 19 19 17 26 26 16 28 28 9 10 10 7 15 15 11 12 12 13 23 23 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.2004 109.1104 106.5959 104.1405 111.1723 105.8827 92.022 116.4558 118.5167 122.8723 115.8502 116.9538 131.1097 113.5362 115.3013 114.8618 114.8492 115.0129 126.7912 119.0493 114.1463 109.7572 120.8427 129.3874 111.6634 123.8922 124.4423 112.4102 119.9673 127.6212 123.9174 120.6063 115.4763 124.1323 111.5366 124.3298 115.8453 118.8129 125.3399 124.6701 117.3318 117.9866 119.376 115.3597 125.2642 110.915 110.6946 108.811 110.4235 108.255 107.6362 109.9963 110.0458 105.1596 110.1966 110.6597 110.6764 110.3315 110.3446 104.6265 110.6297 110.527 110.2314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 14 14 3 3 4 4 9 9 17 17 15 15 24 24 19 19 19 25 25 22 22 22 1 1 27 27 20 20 38 38 18 18 38 38 21 21 20 20 22 22 20 20 22 22 21 21 1 1 16 16 1 1 15 15 2 2 14 14 14 14 26 26 11 11 11 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 21 21 21 21 21 21 9 9 9 9 9 9 14 14 14 14 14 14 15 15 17 17 19 19 24 24 24 22 22 25 25 25 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 20 20 22 22 21 21 22 22 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 23 23 23 23 23 23 18 27 18 27 18 27 15 16 15 16 15 16 14 19 16 28 7 15 32 33 34 12 13 35 36 37 6 10 6 10 6 9 6 9 11 12 11 12 10 12 13 23 10 11 8 13 11 23 8 12 2 19 2 19 17 26 17 26 5 7 5 7 2 28 2 28 29 30 31 29 30 31 -62.2266 141.8786 169.476 13.5812 52.1581 -103.7367 173.3843 -8.0237 -55.2122 123.3798 57.2818 -124.1262 -0.178 -178.9993 0.2875 179.9087 -0.1592 179.4445 -60.8137 60.7778 -179.9954 -0.0385 179.8872 62.0637 -60.4925 -179.0435 12.5991 -167.4414 168.2473 -11.7932 -174.8657 5.1733 2.3213 -177.6397 177.3501 -2.1741 0.2028 -179.3214 -179.3601 0.1288 0.2971 -178.438 179.0862 -0.3888 -179.8181 0.2641 -0.4035 178.324 -179.8181 0.1026 178.6847 -2.6248 0.0336 178.7242 -178.5835 1.9351 0.1808 -179.3006 -1.3376 178.2652 -179.9022 -0.2994 -0.315 -179.9006 179.163 -0.4226 -158.5694 -35.6333 82.4546 22.6086 145.5447 -96.3674 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00094 0.00317 0.00421 0.00533 0.00568 0.00719 0.00824 0.01041 0.01089 0.01249 0.01575 0.01620 0.01724 0.01816 0.02103 0.02450 0.02501 0.02744 0.03527 0.04289 0.04794 0.04923 0.05309 0.05502 0.05574 0.06563 0.07190 0.08158 0.08245 0.08283 0.08315 0.08840 0.09719 0.10705 0.10985 0.11422 0.11450 0.12210 0.12439 0.12484 0.12589 0.14037 0.14238 0.14676 0.15480 0.16572 0.17431 0.17996 0.18511 0.18652 0.18722 0.18906 0.18988 0.19286 0.20811 0.21316 0.21666 0.21739 0.22479 0.22857 0.23415 0.23671 0.24426 0.24690 0.25133 0.25949 0.26555 0.28394 0.29280 0.30459 0.32356 0.33244 0.33294 0.33340 0.33961 0.34136 0.34221 0.34570 0.34608 0.34725 0.35540 0.35708 0.36132 0.36753 0.36967 0.37052 0.37468 0.38343 0.38579 0.40500 0.41469 0.43179 0.43807 0.45711 0.46406 0.48717 0.50115 0.52603 0.54246 0.57286 0.57712 0.58583 0.62825 0.68197 0.80356 0.83331 1.05620 Angle between quadratic step and forces= 82.40 degrees. 1 2 3 0.01255367 0.00029665 0.00000011 0.00028817 0.00000036 0.00000035 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 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 2.75735 2.76013 3.18078 3.38472 3.28502 3.25289 2.52815 2.73917 2.30414 2.29329 2.50091 2.74530 2.60888 1.94857 2.62951 2.60909 1.91728 2.51937 2.53835 2.52221 2.51667 2.52689 2.52456 2.61453 2.68062 2.78407 2.58357 2.04059 2.04290 2.82282 2.05945 2.06189 2.07119 2.06164 2.06123 2.05508 2.05892 2.06140 2.05569 2.08044 1.90433 1.86045 1.81759 1.94032 1.84800 1.60609 2.03254 2.06851 2.14453 2.02197 2.04123 2.28830 1.98158 2.01239 2.00472 2.00450 2.00735 2.21292 2.07780 1.99223 1.91562 2.10910 2.25824 1.94889 2.16233 2.17193 1.96193 2.09383 2.22741 2.16277 2.10498 2.01544 2.16652 1.94668 2.16996 2.02188 2.07368 2.18759 2.17590 2.04783 2.05925 2.08350 2.01341 2.18627 1.93583 1.93199 1.89911 1.92725 1.88941 1.87861 1.91980 1.92066 1.83538 1.92329 1.93138 1.93167 1.92565 1.92588 1.82608 1.93085 1.92906 1.92390 -1.08606 2.47625 2.95791 0.23704 0.91033 -1.81055 3.02613 -0.14004 -0.96363 2.15338 0.99976 -2.16641 -0.00311 -3.12413 0.00502 3.14000 -0.00278 3.13190 -1.06140 1.06077 -3.14151 -0.00067 3.13962 1.08322 -1.05579 -3.12490 0.21989 -2.92240 2.93647 -0.20583 -3.05198 0.09029 0.04051 -3.10040 3.09534 -0.03795 0.00354 -3.12975 -3.13042 0.00225 0.00519 -3.11433 3.12564 -0.00679 -3.13842 0.00461 -0.00704 3.11234 -3.13842 0.00179 3.11864 -0.04581 0.00059 3.11932 -3.11687 0.03377 0.00316 -3.12939 -0.02335 3.11131 -3.13989 -0.00523 -0.00550 -3.13986 3.12698 -0.00738 -2.76756 -0.62192 1.43910 0.39460 2.54023 -1.68193 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 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 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 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1.93083 1.92900 1.92386 -1.08562 2.47633 2.95835 0.23711 0.91079 -1.81046 3.02562 -0.14048 -0.96413 2.15296 0.99926 -2.16684 -0.00318 -3.12411 0.00509 3.14006 -0.00310 3.13154 -1.06036 1.06181 -3.14048 -0.00081 3.13941 1.08380 -1.05527 -3.12436 0.21945 -2.92282 2.93638 -0.20589 -3.05354 0.08870 0.04087 -3.10007 3.09691 -0.03628 0.00316 -3.13003 -3.13047 0.00210 0.00517 -3.11296 3.12579 -0.00653 -3.13873 0.00438 -0.00700 3.11103 -3.13824 0.00188 3.11875 -0.04579 0.00064 3.11928 -3.11692 0.03367 0.00316 -3.12943 -0.02258 3.11204 -3.13901 -0.00439 -0.00556 -3.13991 3.12698 -0.00737 -2.72062 -0.57359 1.49045 0.44280 2.58984 -1.62931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.090145 0.012554 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.164226e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 644 A 644 1032 669 100 100 2728.3227327232 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 -0.0455499709 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.323341 0.000000 1.459129 5.105407 0.000000 1.460599 4.932230 2.518310 0.000000 4.717923 2.866543 6.031444 4.782079 0.000000 3.012992 4.805116 3.104909 4.364252 5.444535 0.000000 3.173480 3.939258 4.619312 3.007328 2.254883 4.419472 0.000000 5.553821 7.941649 6.666711 5.047897 5.957158 6.338351 4.064057 0.000000 1.683198 4.952054 2.563269 2.483489 4.721605 2.295912 2.909033 4.452009 0.000000 3.925655 5.878197 4.532533 4.783447 5.350958 2.269476 3.991447 4.627132 2.344092 0.000000 5.874134 7.534868 6.650587 6.368092 6.237163 4.549398 4.961143 3.991177 4.217828 2.299680 0.000000 4.156553 6.567438 5.154320 4.266097 5.150659 4.150760 3.257311 2.292203 2.653933 2.337503 2.370092 0.000000 6.510334 8.442950 7.513343 6.467588 6.507870 6.221470 4.989004 2.247369 5.016595 4.047013 2.373980 2.369121 0.000000 1.791114 2.561666 2.613439 2.689085 3.665006 3.166824 3.036355 6.492676 2.773330 4.413800 6.390203 5.002541 7.238159 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3.619137 2.546101 4.050208 5.681864 3.699749 5.235885 8.393815 4.169834 5.679503 7.908306 6.740162 9.057126 2.210558 3.369150 1.079832 2.169129 4.330901 4.748266 6.739540 8.961247 7.990166 10.297576 7.039967 7.575526 0.000000 2.325926 5.367068 3.404362 2.551514 4.558175 3.175213 2.480409 3.435087 1.031141 2.479434 3.822846 1.839303 4.189648 3.386460 3.688324 4.654544 5.603203 2.063909 3.342878 2.500954 4.446302 3.004005 5.928330 5.011522 2.946807 5.051095 0.000000 4.950227 2.447611 5.041595 5.843577 5.288510 5.171973 5.915602 9.716116 5.915885 6.961276 8.982650 8.099627 10.202962 3.351884 3.541766 2.200516 1.081056 5.849709 4.950537 7.981151 10.020985 9.265193 11.238256 6.733964 9.022548 2.638043 6.643379 0.000000 8.756718 10.093833 9.701005 8.889166 8.100852 7.835354 7.067634 4.687378 7.174772 5.582387 3.312033 4.676350 2.552034 9.261021 8.869385 10.454212 10.947747 6.876404 7.840222 4.379833 2.140404 3.871427 1.089813 7.438442 6.092468 11.022104 6.490654 11.892435 0.000000 8.397843 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2.672031 5.871025 6.593938 5.340611 7.688020 1.090756 4.879731 7.327214 5.044120 7.224922 7.676798 7.849940 8.628463 1.789310 0.000000 6.630211 4.591807 7.994827 6.522866 2.026866 7.191633 3.731837 6.485511 6.428435 6.675348 6.955228 6.158472 6.858199 5.690018 4.349912 6.635718 6.258640 6.668978 3.237176 6.462249 7.109911 6.364755 8.017843 1.087500 6.404146 7.692798 6.061231 7.031845 8.036220 7.939431 9.034886 1.791665 1.791667 0.000000 4.078489 6.358550 5.361652 3.292205 4.554953 5.665572 2.497799 2.097017 3.518139 4.619059 4.927249 2.679326 3.950877 4.893229 4.698247 6.297710 7.037733 4.560093 3.692829 3.945071 4.861881 2.711066 6.257207 4.380339 1.089533 6.867801 2.567870 8.117311 6.399936 6.856535 6.828502 4.138202 3.901277 5.440183 0.000000 4.216522 7.495310 5.144883 3.498777 6.109018 5.697311 3.888578 2.098175 3.499478 4.604059 4.910354 2.659170 3.943822 5.552631 5.760619 6.857720 7.843016 4.565949 5.060089 3.926103 4.848719 2.701326 6.235273 6.084580 1.090844 7.182999 2.622564 8.903026 6.485245 6.983024 6.528622 5.741987 5.681693 7.159520 1.792906 0.000000 5.477860 8.098168 6.583000 4.489470 6.224601 7.152838 4.270478 2.022862 4.938495 5.936710 5.845084 3.729024 4.269279 6.532451 6.438513 7.903224 8.721440 6.003962 5.446761 5.056888 5.452209 3.236347 6.696332 5.850176 1.087822 8.372056 3.979394 9.795080 6.659593 7.498640 7.121964 5.584682 5.200541 6.844229 1.789310 1.787179 0.000000 4.706020 6.230581 5.154134 5.694362 5.893033 2.420687 4.815401 5.475569 3.232565 1.014582 2.412088 3.223930 4.560561 5.003063 5.180396 5.738939 6.373837 2.023142 5.113912 2.032971 3.747458 4.279306 4.717693 6.366379 5.818076 6.051550 3.482109 7.168578 5.670565 4.568049 5.010097 5.671473 6.925125 7.142372 5.596211 5.584346 6.900692 0.000000 C12H13N5O6S2 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 0 374.2882999999998 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0.3085403 0.1336300 0.1234928 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.05D-07 NBFU= 643 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= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.02602734529 -1987.02602734534 -0.000000000042 -1987.02602735 2 1.981427732534e+03 -1.013413848806e+04 3.437402633646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.43D-14 1.00D-09 XBig12= 2.84D+02 7.50D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.43D-14 1.00D-09 XBig12= 6.17D+01 1.43D+00. 114 vectors produced by pass 2 Test12= 5.43D-14 1.00D-09 XBig12= 8.44D-01 9.81D-02. 114 vectors produced by pass 3 Test12= 5.43D-14 1.00D-09 XBig12= 4.94D-03 5.90D-03. 114 vectors produced by pass 4 Test12= 5.43D-14 1.00D-09 XBig12= 1.65D-05 2.55D-04. 106 vectors produced by pass 5 Test12= 5.43D-14 1.00D-09 XBig12= 3.49D-08 1.14D-05. 60 vectors produced by pass 6 Test12= 5.43D-14 1.00D-09 XBig12= 5.70D-11 7.64D-07. 6 vectors produced by pass 7 Test12= 5.43D-14 1.00D-09 XBig12= 9.87D-14 4.23D-08. 3 vectors produced by pass 8 Test12= 5.43D-14 1.00D-09 XBig12= 1.57D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 745 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.208 -43.528 290.549 -26.025 5.907 295.501 400.621 -46.520 345.038 -46.306 5.977 349.819 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT40715.300S Sat Apr 2 02:11:52 2022 -89.10263 -88.91298 -19.18909 -19.18598 -19.14573 -19.14525 -19.13486 -19.12731 -14.38284 -14.37474 -14.34057 -14.33041 -14.32798 -10.34755 -10.33450 -10.32734 -10.31939 -10.27806 -10.24915 -10.24445 -10.22871 -10.22686 -10.22287 -10.20819 -10.17119 -8.16296 -7.99862 -6.12619 -6.12520 -6.12408 -5.96139 -5.95743 -5.95504 -1.15434 -1.13245 -1.11990 -1.09562 -1.04633 -1.04566 -1.03943 -0.98069 -0.94981 -0.92501 -0.92439 -0.90056 -0.79728 -0.79233 -0.77050 -0.73802 -0.73500 -0.72191 -0.69856 -0.65934 -0.63910 -0.62683 -0.60459 -0.59377 -0.58918 -0.57584 -0.56139 -0.54839 -0.52958 -0.51629 -0.51385 -0.50372 -0.50248 -0.49235 -0.48442 -0.48042 -0.47199 -0.46580 -0.45615 -0.45209 -0.43555 -0.43350 -0.43032 -0.42408 -0.42014 -0.40388 -0.40162 -0.39945 -0.39399 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2.18575 2.19752 2.21058 2.22572 2.24871 2.26066 2.27997 2.30443 2.34001 2.35308 2.38388 2.40392 2.41721 2.43102 2.43656 2.45251 2.46065 2.46400 2.49761 2.51132 2.51702 2.52252 2.52761 2.53510 2.53894 2.54642 2.55111 2.55993 2.57030 2.57893 2.59368 2.59692 2.60619 2.61393 2.64308 2.66304 2.67029 2.69223 2.70669 2.71568 2.71727 2.73857 2.75663 2.76083 2.76695 2.77163 2.78033 2.80217 2.80769 2.81983 2.82227 2.82520 2.82912 2.84423 2.85132 2.85906 2.86347 2.87458 2.88713 2.89933 2.90920 2.91361 2.91792 2.92739 2.93436 2.94519 2.95330 2.95923 2.97792 2.99536 3.01072 3.02457 3.02888 3.03797 3.03982 3.04798 3.06361 3.08817 3.11466 3.12080 3.14510 3.15866 3.18820 3.20783 3.21107 3.22992 3.23211 3.25861 3.31022 3.33402 3.34058 3.35880 3.36743 3.39099 3.40613 3.43419 3.47163 3.50135 3.53945 3.54711 3.56438 3.59756 3.59975 3.63029 3.65752 3.68247 3.70254 3.73764 3.78280 3.79179 3.79995 3.81650 3.84547 3.86452 3.89125 3.92092 3.92885 3.94355 3.96663 3.98117 3.99891 4.01560 4.05844 4.07376 4.10567 4.11061 4.13969 4.36507 4.40812 4.41358 4.45716 4.52181 4.67536 4.75780 4.93800 4.98484 5.00527 5.01416 5.03869 5.06928 5.08404 5.08881 5.09834 5.11135 5.16252 5.20766 5.28380 5.29593 5.31466 5.32816 5.35045 5.38711 5.65465 5.79818 5.83463 5.92283 7.98709 8.20078 17.26735 17.36918 17.42910 17.45118 17.52555 17.57728 23.57280 23.79730 23.80152 23.83975 23.85952 23.86825 23.88880 23.91835 23.93130 23.97643 24.02159 24.13051 35.51728 35.57219 35.63301 35.70410 35.71206 49.88385 49.89587 49.92454 49.95191 50.01504 50.03807 189.15724 189.31475 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.688093 -0.233587 -0.218672 -0.260659 -0.117584 -0.312564 -0.285732 -0.176003 -0.484226 -0.433741 -0.104676 -0.270722 -0.214523 -0.859230 0.496544 0.622123 -0.343589 0.206952 -0.236497 0.158988 0.120071 0.238561 -0.570054 -0.179219 -0.233468 0.199153 0.467840 0.226481 0.178801 0.176645 0.196768 0.190942 0.190676 0.185883 0.205091 0.186963 0.188249 0.409925 -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 S S O O O O O O N N N N N C C C C C C C C C C C C 0.688093 -0.233587 -0.218672 -0.260659 -0.117584 -0.312564 -0.285732 -0.176003 -0.016386 -0.023815 -0.104676 -0.270722 -0.214523 -0.859230 0.496544 0.821275 -0.117108 0.206952 -0.236497 0.158988 0.120071 0.238561 -0.017840 0.388281 0.346835 -0.00000 -7.78696768e-02 2.70464959e+00 -1.42436141e+00 3.72208239e+02 -4.35278675e+01 2.90549212e+02 -2.60248828e+01 5.90666630e+00 2.95500529e+02 -12.4726 -9.6312 -0.0015 0.0011 0.0014 3.4740 14.3310 23.0173 33.5027 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 11.9532 21.7033 33.4578 41.5296 50.6613 68.1144 85.7390 97.3154 100.9569 115.8199 121.0595 134.6150 164.9958 168.2438 184.1885 188.0322 197.9405 214.5620 222.5919 230.1174 254.0833 258.2478 268.2878 292.0317 322.3737 332.4333 348.7398 368.4514 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1987.0260273 2.564E-9 7.616E-6 0.2678971 0.2923099 -1986.7337175 -1986.7327733 -1986.8151881 9.489299,-3.8768218,-5.6124772,-11.0899025,3.2277699,-0.4288306 C01 [X(C12H13N5O6S2)] 0.2121695 3.0460634 0.1627286 3.335497 -0.1645518 0.3950278 0.1316425 3.3869765 0.0893528 0.2581108 0.1692257 2.8770486 0.1953635 0.2210101 -0.0653087 0.3026113 -0.2722769 -0.0538964 -0.0406101 -0.0485214 0.2566454 -1.0142976 -0.2318905 0.0303717 -0.2256251 -1.6084207 0.1916335 0.1453362 0.3756423 -0.8529045 -0.8789611 0.1561048 0.1088209 0.0814683 -0.9767111 -0.1245669 0.022143 -0.4058083 -1.5453215 -0.8553701 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Gaussian 16 2-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.2882999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction thifensulfuron_methyl CONF35 octanol 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 644 A 644 1032 669 100 100 2728.3227327232 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 -0.0455499709 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.323341 0.000000 1.459129 5.105407 0.000000 1.460599 4.932230 2.518310 0.000000 4.717923 2.866543 6.031444 4.782079 0.000000 3.012992 4.805116 3.104909 4.364252 5.444535 0.000000 3.173480 3.939258 4.619312 3.007328 2.254883 4.419472 0.000000 5.553821 7.941649 6.666711 5.047897 5.957158 6.338351 4.064057 0.000000 1.683198 4.952054 2.563269 2.483489 4.721605 2.295912 2.909033 4.452009 0.000000 3.925655 5.878197 4.532533 4.783447 5.350958 2.269476 3.991447 4.627132 2.344092 0.000000 5.874134 7.534868 6.650587 6.368092 6.237163 4.549398 4.961143 3.991177 4.217828 2.299680 0.000000 4.156553 6.567438 5.154320 4.266097 5.150659 4.150760 3.257311 2.292203 2.653933 2.337503 2.370092 0.000000 6.510334 8.442950 7.513343 6.467588 6.507870 6.221470 4.989004 2.247369 5.016595 4.047013 2.373980 2.369121 0.000000 1.791114 2.561666 2.613439 2.689085 3.665006 3.166824 3.036355 6.492676 2.773330 4.413800 6.390203 5.002541 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0.3085403 0.1336300 0.1234928 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.05D-07 NBFU= 643 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= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.02602734546 -1987.02602734551 -0.000000000051 -1987.02602735 2 1.981427732676e+03 -1.013413848996e+04 3.437402635404e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 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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2.53894 2.54642 2.55111 2.55993 2.57030 2.57893 2.59368 2.59692 2.60619 2.61393 2.64308 2.66304 2.67029 2.69223 2.70669 2.71568 2.71727 2.73857 2.75663 2.76083 2.76695 2.77163 2.78033 2.80217 2.80769 2.81983 2.82227 2.82520 2.82912 2.84423 2.85132 2.85906 2.86347 2.87458 2.88713 2.89933 2.90920 2.91361 2.91792 2.92739 2.93436 2.94519 2.95330 2.95923 2.97792 2.99536 3.01072 3.02457 3.02888 3.03797 3.03982 3.04798 3.06361 3.08817 3.11466 3.12080 3.14510 3.15866 3.18820 3.20783 3.21107 3.22992 3.23211 3.25861 3.31022 3.33402 3.34058 3.35880 3.36743 3.39099 3.40613 3.43419 3.47163 3.50135 3.53945 3.54711 3.56438 3.59756 3.59975 3.63029 3.65752 3.68247 3.70254 3.73764 3.78280 3.79179 3.79995 3.81650 3.84547 3.86452 3.89125 3.92092 3.92885 3.94355 3.96663 3.98117 3.99891 4.01560 4.05844 4.07376 4.10567 4.11061 4.13969 4.36507 4.40812 4.41358 4.45716 4.52181 4.67536 4.75780 4.93800 4.98484 5.00527 5.01416 5.03869 5.06928 5.08404 5.08881 5.09834 5.11135 5.16252 5.20766 5.28380 5.29593 5.31466 5.32816 5.35045 5.38711 5.65465 5.79818 5.83463 5.92283 7.98709 8.20078 17.26735 17.36918 17.42910 17.45118 17.52555 17.57728 23.57280 23.79730 23.80152 23.83975 23.85952 23.86825 23.88880 23.91835 23.93130 23.97643 24.02159 24.13051 35.51728 35.57219 35.63301 35.70410 35.71206 49.88385 49.89587 49.92454 49.95191 50.01504 50.03807 189.15724 189.31475 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.688093 -0.233587 -0.218672 -0.260659 -0.117584 -0.312564 -0.285732 -0.176003 -0.484226 -0.433741 -0.104676 -0.270722 -0.214523 -0.859230 0.496544 0.622123 -0.343589 0.206952 -0.236497 0.158988 0.120071 0.238561 -0.570054 -0.179219 -0.233468 0.199153 0.467840 0.226481 0.178801 0.176645 0.196768 0.190942 0.190676 0.185883 0.205091 0.186963 0.188249 0.409925 -0.00000 -0.1979 6.8745 -3.6204 7.7721 -139.4139 -159.4142 -160.9802 14.7691 -1.5790 0.0622 13.8555 -6.1448 -7.7108 14.7691 -1.5790 0.0622 130.3790 121.9972 19.8340 -32.2454 -12.4022 -108.1730 -30.2841 20.7977 5.2305 14.4661 -7230.4129 -2367.1961 -1756.0371 54.7227 94.1859 110.0982 31.1720 -85.2380 20.4787 -1823.8035 -1589.2209 -751.7805 -47.0474 -0.8913 40.9260 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-04-02T00:00:00.000 0 Wavefunction thifensulfuron_methyl CONF35 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.0260273 RMSD=7.187e-10 Dipole=0.2121694,3.0460634,0.1627286 Quadrupole=9.489299,-3.876822,-5.6124771,-11.0899024,3.2277703,-0.4288306 PG=C01[X(C12H13N5O6S2)] 0 -1.7064942807 -1.7641535801 -0.2230870802 0 -3.6900294071 2.0318106187 0.3664212953 0 -2.2916394022 -2.8759836881 0.5188666338 0 -1.50490546 -1.8964124418 -1.6636495606 0 -1.3886867008 2.8545526057 -1.1315721416 0 -0.7794010498 -1.0961927625 2.564824048 0 -0.3528573415 0.866155001 -1.3720504453 0 3.3407308505 -0.5983746603 -2.225936417 0 -0.1671884426 -1.4484530778 0.3802595491 0 1.3394016629 -0.568823007 1.9458923238 0 3.4956038866 0.1867150674 1.6841971477 0 2.2905893581 -0.6243880852 -0.1886043926 0 4.5039263662 0.1740448284 -0.4649668802 0 -2.690199956 -0.3178353175 0.162370736 0 -2.4280445156 0.9871866123 -0.2149976498 0 -3.8870993451 -0.4773206616 0.906818641 0 -4.5317524508 0.714717825 1.0874191913 0 0.0598572654 -1.0475296156 1.6816677144 0 -1.2820842256 1.5315373294 -0.9639813737 0 2.4113956522 -0.3331460572 1.1083157301 0 4.5214872793 0.4204183381 0.8491970206 0 3.3642611466 -0.3482790544 -0.9265717596 0 5.7774771728 0.9695881352 1.4427055411 0 -0.3080434386 3.5040386723 -1.8467318301 0 2.1349594715 -1.1697236792 -2.8005371179 0 -4.2366921414 -1.4247589609 1.2891577373 0 0.545903235 -1.191931235 -0.3189889378 0 -5.4591862421 0.8901850996 1.6144487459 0 6.3828408059 1.464046604 0.6832723166 0 5.5497310134 1.6595008587 2.256743474 0 6.3613339905 0.1422661083 1.86213766 0 0.6317248165 3.363111094 -1.3108265473 0 -0.2304964358 3.0979812814 -2.8561138207 0 -0.5788150788 4.5568800524 -1.8761345551 0 1.2947291831 -0.4880811437 -2.6722447005 0 1.9186535293 -2.1365788776 -2.3440918137 0 2.3664990991 -1.2953673721 -3.855980256 0 1.4854906991 -0.3182706097 2.9181359658 Gaussian 16 2-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7065,-1.7642,-.2231;-3.69,2.0318,.3664;-2.2916,-2.876,.5189;-1.5049,-1.8964,-1.6637;-1.3887,2.8546,-1.1316;-.7794,-1.0962,2.5648;-.3529,.8662,-1.372;3.3407,-.5984,-2.2259;-.1672,-1.4485,.3803;1.3394,-.5688,1.9459;3.4956,.1867,1.6842;2.2906,-.6244,-.1886;4.5039,.174,-.465;-2.6902,-.3178,.1624;-2.428,.9872,-.215;-3.8871,-.4773,.9068;-4.5318,.7147,1.0874;.0599,-1.0475,1.6817;-1.2821,1.5315,-.964;2.4114,-.3331,1.1083;4.5215,.4204,.8492;3.3643,-.3483,-.9266;5.7775,.9696,1.4427;-.308,3.504,-1.8467;2.135,-1.1697,-2.8005;-4.2367,-1.4248,1.2892;.5459,-1.1919,-.319;-5.4592,.8902,1.6144;6.3828,1.464,.6833;5.5497,1.6595,2.2567;6.3613,.1423,1.8621;.6317,3.3631,-1.3108;-.2305,3.098,-2.8561;-.5788,4.5569,-1.8761;1.2947,-.4881,-2.6722;1.9187,-2.1366,-2.3441;2.3665,-1.2954,-3.856;1.4855,-.3183,2.9181; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 thifensulfuron_methyl CONF35 octanol 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 669 A 644 A 644 1032 669 100 100 2728.3227327232 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 -0.0455499709 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.323341 0.000000 1.459129 5.105407 0.000000 1.460599 4.932230 2.518310 0.000000 4.717923 2.866543 6.031444 4.782079 0.000000 3.012992 4.805116 3.104909 4.364252 5.444535 0.000000 3.173480 3.939258 4.619312 3.007328 2.254883 4.419472 0.000000 5.553821 7.941649 6.666711 5.047897 5.957158 6.338351 4.064057 0.000000 1.683198 4.952054 2.563269 2.483489 4.721605 2.295912 2.909033 4.452009 0.000000 3.925655 5.878197 4.532533 4.783447 5.350958 2.269476 3.991447 4.627132 2.344092 0.000000 5.874134 7.534868 6.650587 6.368092 6.237163 4.549398 4.961143 3.991177 4.217828 2.299680 0.000000 4.156553 6.567438 5.154320 4.266097 5.150659 4.150760 3.257311 2.292203 2.653933 2.337503 2.370092 0.000000 6.510334 8.442950 7.513343 6.467588 6.507870 6.221470 4.989004 2.247369 5.016595 4.047013 2.373980 2.369121 0.000000 1.791114 2.561666 2.613439 2.689085 3.665006 3.166824 3.036355 6.492676 2.773330 4.413800 6.390203 5.002541 7.238159 0.000000 2.844393 1.738359 3.934622 3.356475 2.325388 3.845244 2.379038 6.311628 3.376113 4.613487 6.271946 4.986319 6.983975 1.383551 0.000000 2.772664 2.574219 2.906817 3.781002 4.636646 3.576279 4.414639 7.878473 3.880477 5.329574 7.453158 6.275780 8.527332 1.418523 2.352040 0.000000 3.980492 1.721357 4.270187 4.852647 4.402463 4.420663 4.851298 8.641674 4.922276 6.070824 8.066807 7.068648 9.183993 2.305037 2.489200 1.367169 0.000000 2.694743 5.027311 3.197638 3.789490 5.023828 1.219298 3.627357 5.122035 1.380562 1.391477 3.650715 2.941621 5.084293 3.225451 3.731898 4.062511 4.953941 0.000000 3.404501 2.796148 4.758601 3.505713 1.337842 4.428332 1.213555 5.243994 3.454029 4.444217 5.625629 4.244198 5.964036 2.582951 1.473268 3.784377 3.928840 3.930884 0.000000 4.558227 6.585652 5.378849 5.046287 5.442348 3.589546 3.902773 3.471491 2.902253 1.380670 1.333193 1.334698 2.666673 5.188576 5.187930 6.303366 7.021806 2.523650 4.627446 0.000000 6.686546 8.382044 7.575888 6.928168 6.691682 5.774331 5.375115 3.447981 5.069148 3.508135 1.343235 2.673118 1.337174 7.281839 7.053349 8.456570 9.061154 4.770118 6.180910 2.255546 0.000000 5.311511 7.556433 6.361430 5.162246 5.735039 5.469841 3.935768 1.323424 3.922923 3.521327 2.668255 1.331767 1.335941 6.151684 5.986703 7.480655 8.217856 4.267429 5.012348 2.246987 2.254645 0.000000 8.139904 9.587512 8.986242 8.420006 7.844355 6.965576 6.746447 4.674952 6.504980 4.724026 2.424490 4.166572 2.427763 8.660154 8.371313 9.786969 10.318498 6.067705 7.479661 3.624836 1.493771 3.629581 0.000000 5.687331 4.301550 7.087693 5.534516 1.449509 6.391098 2.680627 5.503376 5.431989 5.803988 6.159532 5.152299 6.012752 4.931317 3.673078 6.020208 5.850579 5.770765 2.370394 5.554425 6.332544 5.401191 7.367320 0.000000 4.664050 7.362740 5.790038 3.881908 5.603242 6.106227 3.517756 1.452753 3.936374 4.850009 4.878947 2.672790 3.587841 5.725967 5.670827 7.105568 7.944330 4.940763 4.727149 4.006920 4.641619 2.386986 5.987462 5.359297 0.000000 2.967149 3.619137 2.546101 4.050208 5.681864 3.699749 5.235885 8.393815 4.169834 5.679503 7.908306 6.740162 9.057126 2.210558 3.369150 1.079832 2.169129 4.330901 4.748266 6.739540 8.961247 7.990166 10.297576 7.039967 7.575526 0.000000 2.325926 5.367068 3.404362 2.551514 4.558175 3.175213 2.480409 3.435087 1.031141 2.479434 3.822846 1.839303 4.189648 3.386460 3.688324 4.654544 5.603203 2.063909 3.342878 2.500954 4.446302 3.004005 5.928330 5.011522 2.946807 5.051095 0.000000 4.950227 2.447611 5.041595 5.843577 5.288510 5.171973 5.915602 9.716116 5.915885 6.961276 8.982650 8.099627 10.202962 3.351884 3.541766 2.200516 1.081056 5.849709 4.950537 7.981151 10.020985 9.265193 11.238256 6.733964 9.022548 2.638043 6.643379 0.000000 8.756718 10.093833 9.701005 8.889166 8.100852 7.835354 7.067634 4.687378 7.174772 5.582387 3.312033 4.676350 2.552034 9.261021 8.869385 10.454212 10.947747 6.876404 7.840222 4.379833 2.140404 3.871427 1.089813 7.438442 6.092468 11.022104 6.490654 11.892435 0.000000 8.397843 9.438491 9.223770 8.819405 7.813480 6.909897 6.974102 5.483804 6.772277 4.773775 2.591591 4.670961 3.272307 8.728844 8.378927 9.769446 10.192951 6.147962 7.554015 3.890845 2.138644 4.352121 1.091103 7.386092 6.726163 10.306452 6.308990 11.054440 1.791113 0.000000 8.548243 10.336220 9.262190 8.858053 8.739658 7.281322 7.487613 5.136627 6.880985 5.072718 2.871593 4.622149 2.977648 9.221235 9.070918 10.311494 10.935594 6.415356 8.266732 4.049232 2.118597 4.123103 1.096026 8.338934 6.428382 10.728561 6.352687 11.846748 1.771240 1.765337 0.000000 5.739276 4.823182 7.128825 5.687905 2.091130 6.074318 2.684761 4.885643 5.162285 5.154331 5.221251 4.462215 5.087196 5.172510 4.025922 6.331401 6.279098 5.360579 2.671634 4.762541 5.334360 4.624805 6.307904 1.090972 5.002554 7.306511 4.662566 7.195262 6.376379 6.310042 7.298628 0.000000 5.722915 4.846630 7.164291 5.290563 2.091580 6.875970 2.682995 5.178208 5.581056 6.242539 6.555434 5.227572 6.056546 5.179690 4.032390 6.349267 6.303348 6.153131 2.672031 5.871025 6.593938 5.340611 7.688020 1.090756 4.879731 7.327214 5.044120 7.224922 7.676798 7.849940 8.628463 1.789310 0.000000 6.630211 4.591807 7.994827 6.522866 2.026866 7.191633 3.731837 6.485511 6.428435 6.675348 6.955228 6.158472 6.858199 5.690018 4.349912 6.635718 6.258640 6.668978 3.237176 6.462249 7.109911 6.364755 8.017843 1.087500 6.404146 7.692798 6.061231 7.031845 8.036220 7.939431 9.034886 1.791665 1.791667 0.000000 4.078489 6.358550 5.361652 3.292205 4.554953 5.665572 2.497799 2.097017 3.518139 4.619059 4.927249 2.679326 3.950877 4.893229 4.698247 6.297710 7.037733 4.560093 3.692829 3.945071 4.861881 2.711066 6.257207 4.380339 1.089533 6.867801 2.567870 8.117311 6.399936 6.856535 6.828502 4.138202 3.901277 5.440183 0.000000 4.216522 7.495310 5.144883 3.498777 6.109018 5.697311 3.888578 2.098175 3.499478 4.604059 4.910354 2.659170 3.943822 5.552631 5.760619 6.857720 7.843016 4.565949 5.060089 3.926103 4.848719 2.701326 6.235273 6.084580 1.090844 7.182999 2.622564 8.903026 6.485245 6.983024 6.528622 5.741987 5.681693 7.159520 1.792906 0.000000 5.477860 8.098168 6.583000 4.489470 6.224601 7.152838 4.270478 2.022862 4.938495 5.936710 5.845084 3.729024 4.269279 6.532451 6.438513 7.903224 8.721440 6.003962 5.446761 5.056888 5.452209 3.236347 6.696332 5.850176 1.087822 8.372056 3.979394 9.795080 6.659593 7.498640 7.121964 5.584682 5.200541 6.844229 1.789310 1.787179 0.000000 4.706020 6.230581 5.154134 5.694362 5.893033 2.420687 4.815401 5.475569 3.232565 1.014582 2.412088 3.223930 4.560561 5.003063 5.180396 5.738939 6.373837 2.023142 5.113912 2.032971 3.747458 4.279306 4.717693 6.366379 5.818076 6.051550 3.482109 7.168578 5.670565 4.568049 5.010097 5.671473 6.925125 7.142372 5.596211 5.584346 6.900692 0.000000 C12H13N5O6S2 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6495,-1.5746,.9882;3.8047,1.5627,-1.062;2.199,-2.9127,.7974;1.4173,-1.0865,2.3451;1.5151,3.0089,-.122;.8008,-2.1031,-1.8541;.3906,1.3369,.89;-3.377,.4814,2.151;.136,-1.4909,.2565;-1.3038,-1.2982,-1.5833;-3.4297,-.4341,-1.7334;-2.2936,-.4267,.3467;-4.475,.4843,.1901;2.7012,-.4537,.0687;2.4889,.8973,-.1412;3.9029,-.9476,-.5006;4.6013,.0388,-1.1396;-.0509,-1.6633,-1.1005;1.3546,1.741,.2735;-2.3791,-.7002,-.9569;-4.4589,.1596,-1.107;-3.3671,.1665,.8657;-5.6796,.4503,-1.9175;.4512,3.9318,.2205;-2.2072,.1643,2.9519;4.2179,-1.9787,-.4413;-.5775,-.9432,.7607;5.5445,-.0516,-1.6601;-6.2762,1.2358,-1.4541;-5.4081,.7295,-2.9367;-6.2911,-.4575,-1.9735;-.4843,3.6099,-.2394;.3386,3.9872,1.304;.7665,4.8915,-.1824;-1.3363,.7028,2.5797;-2.0248,-.9112,2.9475;-2.4623,.4984,3.9552;-1.422,-1.4722,-2.5758; 0.3085403 0.1336300 0.1234928 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= 644 RedAO= T EigKep= 1.14D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.05D-07 NBFU= 643 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= 658 658 658 658 658 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.02602734546 -1987.02602734521 0.000000000254 -1987.02602735 2 1.981427732676e+03 -1.013413848996e+04 3.437402635404e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323713234 LenY= 11323265004 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4464 278.84 0.2222 0.000 98 101 -0.10536 100 101 0.68219 -1986.86262632 2 Singlet-A 4.5458 272.75 0.0299 0.000 94 101 0.40491 95 101 -0.36988 99 101 0.42228 3 Singlet-A 4.6243 268.11 0.0301 0.000 94 101 -0.25746 95 101 0.31872 99 101 0.55490 4 Singlet-A 4.8593 255.15 0.1285 0.000 98 101 0.67622 100 101 0.10916 5 Singlet-A 4.9167 252.17 0.0088 0.000 93 101 0.13574 96 101 0.11040 97 101 0.65776 97 102 -0.15307 6 Singlet-A 5.0040 247.77 0.0051 0.000 96 101 0.65837 96 102 -0.17168 97 102 0.11551 7 Singlet-A 5.1077 242.74 0.0011 0.000 93 101 0.12254 96 101 -0.13084 96 102 -0.13297 97 101 0.14610 97 102 0.57074 97 103 -0.19407 98 102 -0.21268 8 Singlet-A 5.1771 239.49 0.0017 0.000 93 101 -0.20061 94 101 0.43106 95 101 0.47969 9 Singlet-A 5.2486 236.22 0.0055 0.000 93 101 0.61573 94 101 0.15896 95 101 0.10011 96 102 -0.14326 97 101 -0.14154 99 102 0.13023 10 Singlet-A 5.2720 235.17 0.0624 0.000 96 101 0.14899 96 102 0.57376 97 102 0.11632 98 102 -0.10865 99 102 0.27604 100 102 0.13339 PT18999.500S Sat Apr 2 02:52:45 2022 -89.10263 -88.91298 -19.18909 -19.18598 -19.14573 -19.14525 -19.13486 -19.12731 -14.38284 -14.37474 -14.34057 -14.33041 -14.32798 -10.34755 -10.33450 -10.32734 -10.31939 -10.27806 -10.24915 -10.24445 -10.22871 -10.22686 -10.22287 -10.20819 -10.17119 -8.16296 -7.99862 -6.12619 -6.12520 -6.12408 -5.96139 -5.95743 -5.95504 -1.15434 -1.13245 -1.11990 -1.09562 -1.04633 -1.04566 -1.03943 -0.98069 -0.94981 -0.92501 -0.92439 -0.90056 -0.79728 -0.79233 -0.77050 -0.73802 -0.73500 -0.72191 -0.69856 -0.65934 -0.63910 -0.62683 -0.60459 -0.59377 -0.58918 -0.57584 -0.56139 -0.54839 -0.52958 -0.51629 -0.51385 -0.50372 -0.50248 -0.49235 -0.48442 -0.48042 -0.47199 -0.46580 -0.45615 -0.45209 -0.43555 -0.43350 -0.43032 -0.42408 -0.42014 -0.40388 -0.40162 -0.39945 -0.39399 -0.39040 -0.38021 -0.37447 -0.36961 -0.35800 -0.34876 -0.34214 -0.34038 -0.33381 -0.32303 -0.31454 -0.30823 -0.30499 -0.29926 -0.29396 -0.29138 -0.28312 -0.27515 -0.09491 -0.05961 -0.04384 -0.01198 -0.00802 -0.00438 0.00491 0.00862 0.01609 0.01790 0.02488 0.02779 0.02868 0.03111 0.03553 0.04111 0.04250 0.04360 0.04582 0.05172 0.05519 0.05800 0.06296 0.06327 0.07171 0.07262 0.07791 0.07979 0.08261 0.08798 0.08829 0.08933 0.09326 0.09586 0.10075 0.10243 0.10503 0.10794 0.11097 0.11216 0.11612 0.12422 0.12495 0.13040 0.13303 0.13631 0.13775 0.14199 0.14353 0.14644 0.14922 0.15675 0.15839 0.16386 0.16442 0.16532 0.16691 0.17037 0.17401 0.18053 0.18264 0.18653 0.19075 0.19299 0.19555 0.19873 0.19957 0.20389 0.20706 0.20794 0.20960 0.21254 0.21504 0.22085 0.22102 0.22315 0.22671 0.22959 0.23348 0.23761 0.23931 0.24244 0.24515 0.24890 0.25381 0.25554 0.25732 0.26167 0.26285 0.26462 0.26799 0.27143 0.27472 0.28107 0.28361 0.28571 0.28746 0.29233 0.29431 0.29632 0.29954 0.30562 0.30697 0.31282 0.31449 0.31624 0.31799 0.32341 0.32740 0.32899 0.33450 0.33813 0.34110 0.34750 0.34874 0.35154 0.35218 0.35614 0.36089 0.36723 0.36935 0.37454 0.37880 0.38113 0.38655 0.38751 0.39278 0.39661 0.40182 0.40731 0.40871 0.41232 0.42166 0.42307 0.42675 0.43520 0.43864 0.44191 0.44764 0.45196 0.45433 0.45866 0.46270 0.46827 0.47344 0.48389 0.49056 0.49966 0.50346 0.51260 0.51883 0.52665 0.52939 0.53434 0.53639 0.55617 0.55758 0.56208 0.57144 0.57364 0.58049 0.58246 0.59514 0.59984 0.60543 0.61531 0.62393 0.63145 0.63913 0.64928 0.64992 0.65321 0.66112 0.66978 0.67696 0.68187 0.69135 0.69253 0.69559 0.70743 0.71895 0.72664 0.72977 0.73625 0.73835 0.74429 0.74563 0.75359 0.75673 0.76054 0.76766 0.77625 0.78576 0.79303 0.79997 0.80167 0.81702 0.81949 0.83168 0.83568 0.84423 0.85169 0.85975 0.86527 0.88172 0.88492 0.89169 0.89726 0.90549 0.91245 0.92128 0.92978 0.93534 0.93777 0.94826 0.95064 0.95419 0.95696 0.96221 0.97302 0.98277 0.98937 0.99939 1.00212 1.01085 1.01596 1.01995 1.02196 1.03284 1.03822 1.05239 1.05781 1.06437 1.06656 1.06790 1.07943 1.08334 1.08804 1.09348 1.10238 1.10683 1.12248 1.13374 1.14286 1.15405 1.16697 1.17130 1.17664 1.17906 1.18293 1.19474 1.20220 1.21474 1.22141 1.22725 1.23642 1.24050 1.24973 1.26071 1.26997 1.27754 1.28295 1.30156 1.31545 1.31845 1.33136 1.33641 1.34696 1.35727 1.36016 1.36206 1.37007 1.38333 1.39100 1.39766 1.41898 1.42750 1.43760 1.44874 1.46055 1.46312 1.47409 1.48466 1.49940 1.53236 1.53520 1.53682 1.54041 1.55157 1.55443 1.56861 1.57478 1.58468 1.59709 1.60649 1.61510 1.62832 1.63726 1.64274 1.65052 1.65740 1.66604 1.67025 1.67365 1.68404 1.68624 1.70222 1.71003 1.71591 1.72325 1.73063 1.73882 1.75061 1.75454 1.76160 1.77848 1.78110 1.78941 1.79374 1.79724 1.81375 1.81874 1.82645 1.84591 1.84986 1.85792 1.87011 1.89193 1.91149 1.91637 1.92560 1.92900 1.94039 1.95366 1.96849 1.97690 1.98577 2.01146 2.02802 2.03862 2.05207 2.06128 2.06568 2.07173 2.08448 2.10114 2.11328 2.12106 2.12545 2.12861 2.14518 2.15030 2.15827 2.17407 2.18575 2.19752 2.21058 2.22572 2.24871 2.26066 2.27997 2.30443 2.34001 2.35308 2.38388 2.40392 2.41721 2.43102 2.43656 2.45251 2.46065 2.46400 2.49761 2.51132 2.51702 2.52252 2.52761 2.53510 2.53894 2.54642 2.55111 2.55993 2.57030 2.57893 2.59368 2.59692 2.60619 2.61393 2.64308 2.66304 2.67029 2.69223 2.70669 2.71568 2.71727 2.73857 2.75663 2.76083 2.76695 2.77163 2.78033 2.80217 2.80769 2.81983 2.82227 2.82520 2.82912 2.84423 2.85132 2.85906 2.86347 2.87458 2.88713 2.89933 2.90920 2.91361 2.91792 2.92739 2.93436 2.94519 2.95330 2.95923 2.97792 2.99536 3.01072 3.02457 3.02888 3.03797 3.03982 3.04798 3.06361 3.08817 3.11466 3.12080 3.14510 3.15866 3.18820 3.20783 3.21107 3.22992 3.23211 3.25861 3.31022 3.33402 3.34058 3.35880 3.36743 3.39099 3.40613 3.43419 3.47163 3.50135 3.53945 3.54711 3.56438 3.59756 3.59975 3.63029 3.65752 3.68247 3.70254 3.73764 3.78280 3.79179 3.79995 3.81650 3.84547 3.86452 3.89125 3.92092 3.92885 3.94355 3.96663 3.98117 3.99891 4.01560 4.05844 4.07376 4.10567 4.11061 4.13969 4.36507 4.40812 4.41358 4.45716 4.52181 4.67536 4.75780 4.93800 4.98484 5.00527 5.01416 5.03869 5.06928 5.08404 5.08881 5.09834 5.11135 5.16252 5.20766 5.28380 5.29593 5.31466 5.32816 5.35045 5.38711 5.65465 5.79818 5.83463 5.92283 7.98709 8.20078 17.26735 17.36918 17.42910 17.45118 17.52555 17.57728 23.57280 23.79730 23.80152 23.83975 23.85952 23.86825 23.88880 23.91835 23.93130 23.97643 24.02159 24.13051 35.51728 35.57219 35.63301 35.70410 35.71206 49.88385 49.89587 49.92454 49.95191 50.01504 50.03807 189.15724 189.31475 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 0.688093 -0.233587 -0.218672 -0.260659 -0.117584 -0.312564 -0.285732 -0.176003 -0.484226 -0.433741 -0.104676 -0.270722 -0.214523 -0.859231 0.496544 0.622123 -0.343589 0.206952 -0.236497 0.158988 0.120071 0.238561 -0.570054 -0.179219 -0.233468 0.199153 0.467840 0.226481 0.178801 0.176645 0.196768 0.190942 0.190676 0.185883 0.205091 0.186963 0.188249 0.409925 -0.00000 -0.1979 6.8745 -3.6204 7.7721 -139.4139 -159.4142 -160.9802 14.7691 -1.5790 0.0622 13.8555 -6.1448 -7.7108 14.7691 -1.5790 0.0622 130.3790 121.9972 19.8340 -32.2454 -12.4022 -108.1730 -30.2841 20.7977 5.2305 14.4661 -7230.4129 -2367.1961 -1756.0371 54.7227 94.1859 110.0982 31.1720 -85.2380 20.4787 -1823.8035 -1589.2209 -751.7805 -47.0474 -0.8913 40.9260 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-04-02T00:00:00.000 0 Electronic spectrum thifensulfuron_methyl CONF35 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.0260273 RMSD=7.343e-10 PG=C01 [X(C12H13N5O6S2)] 0 -1.7064942807 -1.7641535801 -0.2230870802 0 -3.6900294071 2.0318106187 0.3664212953 0 -2.2916394022 -2.8759836881 0.5188666338 0 -1.50490546 -1.8964124418 -1.6636495606 0 -1.3886867008 2.8545526057 -1.1315721416 0 -0.7794010498 -1.0961927625 2.564824048 0 -0.3528573415 0.866155001 -1.3720504453 0 3.3407308505 -0.5983746603 -2.225936417 0 -0.1671884426 -1.4484530778 0.3802595491 0 1.3394016629 -0.568823007 1.9458923238 0 3.4956038866 0.1867150674 1.6841971477 0 2.2905893581 -0.6243880852 -0.1886043926 0 4.5039263662 0.1740448284 -0.4649668802 0 -2.690199956 -0.3178353175 0.162370736 0 -2.4280445156 0.9871866123 -0.2149976498 0 -3.8870993451 -0.4773206616 0.906818641 0 -4.5317524508 0.714717825 1.0874191913 0 0.0598572654 -1.0475296156 1.6816677144 0 -1.2820842256 1.5315373294 -0.9639813737 0 2.4113956522 -0.3331460572 1.1083157301 0 4.5214872793 0.4204183381 0.8491970206 0 3.3642611466 -0.3482790544 -0.9265717596 0 5.7774771728 0.9695881352 1.4427055411 0 -0.3080434386 3.5040386723 -1.8467318301 0 2.1349594715 -1.1697236792 -2.8005371179 0 -4.2366921414 -1.4247589609 1.2891577373 0 0.545903235 -1.191931235 -0.3189889378 0 -5.4591862421 0.8901850996 1.6144487459 0 6.3828408059 1.464046604 0.6832723166 0 5.5497310134 1.6595008587 2.256743474 0 6.3613339905 0.1422661083 1.86213766 0 0.6317248165 3.363111094 -1.3108265473 0 -0.2304964358 3.0979812814 -2.8561138207 0 -0.5788150788 4.5568800524 -1.8761345551 0 1.2947291831 -0.4880811437 -2.6722447005 0 1.9186535293 -2.1365788776 -2.3440918137 0 2.3664990991 -1.2953673721 -3.855980256 0 1.4854906991 -0.3182706097 2.9181359658 Gaussian 16 2-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C12H13N5O6S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 374.2882999999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7065,-1.7642,-.2231;-3.69,2.0318,.3664;-2.2916,-2.876,.5189;-1.5049,-1.8964,-1.6637;-1.3887,2.8546,-1.1316;-.7794,-1.0962,2.5648;-.3529,.8662,-1.372;3.3407,-.5984,-2.2259;-.1672,-1.4485,.3803;1.3394,-.5688,1.9459;3.4956,.1867,1.6842;2.2906,-.6244,-.1886;4.5039,.174,-.465;-2.6902,-.3178,.1624;-2.428,.9872,-.215;-3.8871,-.4773,.9068;-4.5318,.7147,1.0874;.0599,-1.0475,1.6817;-1.2821,1.5315,-.964;2.4114,-.3331,1.1083;4.5215,.4204,.8492;3.3643,-.3483,-.9266;5.7775,.9696,1.4427;-.308,3.504,-1.8467;2.135,-1.1697,-2.8005;-4.2367,-1.4248,1.2892;.5459,-1.1919,-.319;-5.4592,.8902,1.6144;6.3828,1.464,.6833;5.5497,1.6595,2.2567;6.3613,.1423,1.8621;.6317,3.3631,-1.3108;-.2305,3.098,-2.8561;-.5788,4.5569,-1.8761;1.2947,-.4881,-2.6722;1.9187,-2.1366,-2.3441;2.3665,-1.2954,-3.856;1.4855,-.3183,2.9181; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point thifensulfuron_methyl CONF35 octanol 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 32 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1258 A 1108 A 1108 1621 1258 100 100 2728.3227327232 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 -0.0455499709 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.323341 0.000000 1.459129 5.105407 0.000000 1.460599 4.932230 2.518310 0.000000 4.717923 2.866543 6.031444 4.782079 0.000000 3.012992 4.805116 3.104909 4.364252 5.444535 0.000000 3.173480 3.939258 4.619312 3.007328 2.254883 4.419472 0.000000 5.553821 7.941649 6.666711 5.047897 5.957158 6.338351 4.064057 0.000000 1.683198 4.952054 2.563269 2.483489 4.721605 2.295912 2.909033 4.452009 0.000000 3.925655 5.878197 4.532533 4.783447 5.350958 2.269476 3.991447 4.627132 2.344092 0.000000 5.874134 7.534868 6.650587 6.368092 6.237163 4.549398 4.961143 3.991177 4.217828 2.299680 0.000000 4.156553 6.567438 5.154320 4.266097 5.150659 4.150760 3.257311 2.292203 2.653933 2.337503 2.370092 0.000000 6.510334 8.442950 7.513343 6.467588 6.507870 6.221470 4.989004 2.247369 5.016595 4.047013 2.373980 2.369121 0.000000 1.791114 2.561666 2.613439 2.689085 3.665006 3.166824 3.036355 6.492676 2.773330 4.413800 6.390203 5.002541 7.238159 0.000000 2.844393 1.738359 3.934622 3.356475 2.325388 3.845244 2.379038 6.311628 3.376113 4.613487 6.271946 4.986319 6.983975 1.383551 0.000000 2.772664 2.574219 2.906817 3.781002 4.636646 3.576279 4.414639 7.878473 3.880477 5.329574 7.453158 6.275780 8.527332 1.418523 2.352040 0.000000 3.980492 1.721357 4.270187 4.852647 4.402463 4.420663 4.851298 8.641674 4.922276 6.070824 8.066807 7.068648 9.183993 2.305037 2.489200 1.367169 0.000000 2.694743 5.027311 3.197638 3.789490 5.023828 1.219298 3.627357 5.122035 1.380562 1.391477 3.650715 2.941621 5.084293 3.225451 3.731898 4.062511 4.953941 0.000000 3.404501 2.796148 4.758601 3.505713 1.337842 4.428332 1.213555 5.243994 3.454029 4.444217 5.625629 4.244198 5.964036 2.582951 1.473268 3.784377 3.928840 3.930884 0.000000 4.558227 6.585652 5.378849 5.046287 5.442348 3.589546 3.902773 3.471491 2.902253 1.380670 1.333193 1.334698 2.666673 5.188576 5.187930 6.303366 7.021806 2.523650 4.627446 0.000000 6.686546 8.382044 7.575888 6.928168 6.691682 5.774331 5.375115 3.447981 5.069148 3.508135 1.343235 2.673118 1.337174 7.281839 7.053349 8.456570 9.061154 4.770118 6.180910 2.255546 0.000000 5.311511 7.556433 6.361430 5.162246 5.735039 5.469841 3.935768 1.323424 3.922923 3.521327 2.668255 1.331767 1.335941 6.151684 5.986703 7.480655 8.217856 4.267429 5.012348 2.246987 2.254645 0.000000 8.139904 9.587512 8.986242 8.420006 7.844355 6.965576 6.746447 4.674952 6.504980 4.724026 2.424490 4.166572 2.427763 8.660154 8.371313 9.786969 10.318498 6.067705 7.479661 3.624836 1.493771 3.629581 0.000000 5.687331 4.301550 7.087693 5.534516 1.449509 6.391098 2.680627 5.503376 5.431989 5.803988 6.159532 5.152299 6.012752 4.931317 3.673078 6.020208 5.850579 5.770765 2.370394 5.554425 6.332544 5.401191 7.367320 0.000000 4.664050 7.362740 5.790038 3.881908 5.603242 6.106227 3.517756 1.452753 3.936374 4.850009 4.878947 2.672790 3.587841 5.725967 5.670827 7.105568 7.944330 4.940763 4.727149 4.006920 4.641619 2.386986 5.987462 5.359297 0.000000 2.967149 3.619137 2.546101 4.050208 5.681864 3.699749 5.235885 8.393815 4.169834 5.679503 7.908306 6.740162 9.057126 2.210558 3.369150 1.079832 2.169129 4.330901 4.748266 6.739540 8.961247 7.990166 10.297576 7.039967 7.575526 0.000000 2.325926 5.367068 3.404362 2.551514 4.558175 3.175213 2.480409 3.435087 1.031141 2.479434 3.822846 1.839303 4.189648 3.386460 3.688324 4.654544 5.603203 2.063909 3.342878 2.500954 4.446302 3.004005 5.928330 5.011522 2.946807 5.051095 0.000000 4.950227 2.447611 5.041595 5.843577 5.288510 5.171973 5.915602 9.716116 5.915885 6.961276 8.982650 8.099627 10.202962 3.351884 3.541766 2.200516 1.081056 5.849709 4.950537 7.981151 10.020985 9.265193 11.238256 6.733964 9.022548 2.638043 6.643379 0.000000 8.756718 10.093833 9.701005 8.889166 8.100852 7.835354 7.067634 4.687378 7.174772 5.582387 3.312033 4.676350 2.552034 9.261021 8.869385 10.454212 10.947747 6.876404 7.840222 4.379833 2.140404 3.871427 1.089813 7.438442 6.092468 11.022104 6.490654 11.892435 0.000000 8.397843 9.438491 9.223770 8.819405 7.813480 6.909897 6.974102 5.483804 6.772277 4.773775 2.591591 4.670961 3.272307 8.728844 8.378927 9.769446 10.192951 6.147962 7.554015 3.890845 2.138644 4.352121 1.091103 7.386092 6.726163 10.306452 6.308990 11.054440 1.791113 0.000000 8.548243 10.336220 9.262190 8.858053 8.739658 7.281322 7.487613 5.136627 6.880985 5.072718 2.871593 4.622149 2.977648 9.221235 9.070918 10.311494 10.935594 6.415356 8.266732 4.049232 2.118597 4.123103 1.096026 8.338934 6.428382 10.728561 6.352687 11.846748 1.771240 1.765337 0.000000 5.739276 4.823182 7.128825 5.687905 2.091130 6.074318 2.684761 4.885643 5.162285 5.154331 5.221251 4.462215 5.087196 5.172510 4.025922 6.331401 6.279098 5.360579 2.671634 4.762541 5.334360 4.624805 6.307904 1.090972 5.002554 7.306511 4.662566 7.195262 6.376379 6.310042 7.298628 0.000000 5.722915 4.846630 7.164291 5.290563 2.091580 6.875970 2.682995 5.178208 5.581056 6.242539 6.555434 5.227572 6.056546 5.179690 4.032390 6.349267 6.303348 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;9;10;11;12;13;3;4;5;6;7;8;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0O0O0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6495,-1.5746,.9882;3.8047,1.5627,-1.062;2.199,-2.9127,.7974;1.4173,-1.0865,2.3451;1.5151,3.0089,-.122;.8008,-2.1031,-1.8541;.3906,1.3369,.89;-3.377,.4814,2.151;.136,-1.4909,.2565;-1.3038,-1.2982,-1.5833;-3.4297,-.4341,-1.7334;-2.2936,-.4267,.3467;-4.475,.4843,.1901;2.7012,-.4537,.0687;2.4889,.8973,-.1412;3.9029,-.9476,-.5006;4.6013,.0388,-1.1396;-.0509,-1.6633,-1.1005;1.3546,1.741,.2735;-2.3791,-.7002,-.9569;-4.4589,.1596,-1.107;-3.3671,.1665,.8657;-5.6796,.4503,-1.9175;.4512,3.9318,.2205;-2.2072,.1643,2.9519;4.2179,-1.9787,-.4413;-.5775,-.9432,.7607;5.5445,-.0516,-1.6601;-6.2762,1.2358,-1.4541;-5.4081,.7295,-2.9367;-6.2911,-.4575,-1.9735;-.4843,3.6099,-.2394;.3386,3.9872,1.304;.7665,4.8915,-.1824;-1.3363,.7028,2.5797;-2.0248,-.9112,2.9475;-2.4623,.4984,3.9552;-1.422,-1.4722,-2.5758; 0.3085403 0.1336300 0.1234928 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= 1108 RedAO= T EigKep= 2.91D-06 NBF= 1108 NBsUse= 1106 1.00D-06 EigRej= 6.96D-07 NBFU= 1106 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= 1226 1226 1226 1226 1226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1987.03011900019 -1987.16903218901 -0.138913188826 -1987.16546138607 0.003570802942 -1987.17194412678 -0.006482740711 -1987.17210204062 -0.000157913837 -1987.17211752780 -0.000015487179 -1987.17212017366 -0.000002645863 -1987.17212037162 -0.000000197961 -1987.17212040262 -0.000000030997 -1987.17212040491 -0.000000002290 -1987.17212040490 0.000000000009 -1987.17212040496 -0.000000000061 -1987.17212040 12 1.980840739662e+03 -1.013476180694e+04 3.438466852345e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321434430 LenY= 11319850608 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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7.40897 7.43041 7.44943 7.45911 7.49221 7.49520 7.50468 7.56949 7.59188 7.59462 7.62347 7.64084 7.71764 7.71907 7.83141 7.83525 7.87174 7.90365 7.92724 7.92856 7.93482 7.94720 7.98579 8.00340 8.01921 8.03457 8.07074 8.09188 8.10111 8.16370 8.19542 8.19828 8.22859 8.23991 8.28085 8.35470 8.44343 8.46818 8.51545 8.54131 8.73576 9.19179 10.31089 10.32673 10.36701 10.40476 10.43732 10.47764 10.50335 10.53948 10.57738 10.64532 10.66642 10.68541 10.71484 10.72841 10.75432 10.90573 10.98287 11.05286 11.17373 11.21087 11.27654 11.31244 11.46857 11.51665 11.79501 14.33943 14.36197 14.37427 14.38320 14.39516 14.40514 14.41099 14.42108 14.43816 14.45300 14.45728 14.47433 14.48893 14.49788 14.50592 14.51136 14.51791 14.53658 14.65740 14.67760 14.70072 14.77198 14.80634 14.86546 14.93557 15.02777 15.09018 15.09251 15.09692 15.22671 17.42787 17.87261 17.93732 17.97840 17.99534 18.25443 23.99344 24.29765 24.29802 24.42016 24.73829 25.03266 25.11228 25.16388 25.17972 25.25125 25.37607 25.52889 35.97251 36.14862 36.29827 36.30114 36.43268 50.07922 50.19102 50.22239 50.28334 50.47605 50.48369 189.64602 190.22976 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 S S O O O O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H 1.250457 -0.178618 -0.658424 -0.619060 -0.555450 -0.802932 -0.665766 -0.663603 -0.618965 -0.991923 -1.007873 -0.953882 -1.062224 -0.042819 0.403528 0.128853 -0.513984 1.387036 0.546732 1.412054 0.686488 1.332566 -0.298304 -0.062153 -0.178101 0.190429 0.428560 0.191051 0.162828 0.163856 0.181517 0.184441 0.177833 0.161454 0.250215 0.192924 0.163937 0.277324 -0.00000 -0.2934 6.7533 -3.4616 7.5945 -138.4288 -158.1834 -159.7360 14.4191 -1.7870 0.0886 13.6873 -6.0673 -7.6199 14.4191 -1.7870 0.0886 125.9008 117.0210 21.9955 -29.8807 -12.1088 -104.4325 -30.4759 20.4916 5.1320 14.0646 -7204.9606 -2351.0465 -1747.4385 44.5988 89.3476 106.6279 27.3655 -84.3106 18.9714 -1812.1534 -1579.2084 -748.8345 -44.4811 -0.9057 38.7580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-04-02T00:00:00.000 0 Single Point thifensulfuron_methyl CONF35 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1987.1721204 RMSD=4.992e-09 Dipole=0.2460575,2.9751247,0.1252685 Quadrupole=9.3706638,-3.8475294,-5.5231344,-10.9112648,2.9820045,-0.4302373 PG=C01 [X(C12H13N5O6S2)] 0 -1.7064942807 -1.7641535801 -0.2230870802 0 -3.6900294071 2.0318106187 0.3664212953 0 -2.2916394022 -2.8759836881 0.5188666338 0 -1.50490546 -1.8964124418 -1.6636495606 0 -1.3886867008 2.8545526057 -1.1315721416 0 -0.7794010498 -1.0961927625 2.564824048 0 -0.3528573415 0.866155001 -1.3720504453 0 3.3407308505 -0.5983746603 -2.225936417 0 -0.1671884426 -1.4484530778 0.3802595491 0 1.3394016629 -0.568823007 1.9458923238 0 3.4956038866 0.1867150674 1.6841971477 0 2.2905893581 -0.6243880852 -0.1886043926 0 4.5039263662 0.1740448284 -0.4649668802 0 -2.690199956 -0.3178353175 0.162370736 0 -2.4280445156 0.9871866123 -0.2149976498 0 -3.8870993451 -0.4773206616 0.906818641 0 -4.5317524508 0.714717825 1.0874191913 0 0.0598572654 -1.0475296156 1.6816677144 0 -1.2820842256 1.5315373294 -0.9639813737 0 2.4113956522 -0.3331460572 1.1083157301 0 4.5214872793 0.4204183381 0.8491970206 0 3.3642611466 -0.3482790544 -0.9265717596 0 5.7774771728 0.9695881352 1.4427055411 0 -0.3080434386 3.5040386723 -1.8467318301 0 2.1349594715 -1.1697236792 -2.8005371179 0 -4.2366921414 -1.4247589609 1.2891577373 0 0.545903235 -1.191931235 -0.3189889378 0 -5.4591862421 0.8901850996 1.6144487459 0 6.3828408059 1.464046604 0.6832723166 0 5.5497310134 1.6595008587 2.256743474 0 6.3613339905 0.1422661083 1.86213766 0 0.6317248165 3.363111094 -1.3108265473 0 -0.2304964358 3.0979812814 -2.8561138207 0 -0.5788150788 4.5568800524 -1.8761345551 0 1.2947291831 -0.4880811437 -2.6722447005 0 1.9186535293 -2.1365788776 -2.3440918137 0 2.3664990991 -1.2953673721 -3.855980256 0 1.4854906991 -0.3182706097 2.9181359658