Gaussian 16 GINC-FUENLABRADA APULGAR Optimization pyrasulfotole CONF4 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 93 93 614 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H13F3N2O4S)] C1[X(C14H13F3N2O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 349.2210095999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0944,-2.2925,1.0207;4.5073,.8458,.9476;4.9111,-.4476,-.7166;4.5977,1.655,-1.0433;-1.7582,-1.334,-1.7767;.9493,-2.5358,2.1816;-1.3199,-2.0043,1.2529;-1.1051,1.8279,1.1259;-3.3746,2.0417,.8373;-4.3315,1.3853,.1316;.7864,-.939,.0902;-.0164,-.1584,-.7368;-2.4248,.4564,-.4091;-1.4742,-.4276,-1.0046;-3.8033,.4501,-.6326;2.1412,-.688,.2281;-2.1527,1.4785,.5778;2.7155,.354,-.4869;.5767,.8817,-1.4375;1.9327,1.1371,-1.3217;-4.6411,-.3816,-1.5223;.2357,-3.6766,-.0776;-3.7265,2.9968,1.8537;4.1836,.6077,-.3292;2.7446,-1.301,.886;-.0274,1.5066,-2.0822;-5.2966,1.6894,.1687;2.358,1.9543,-1.8871;-5.6881,-.0911,-1.4586;-4.5572,-1.4328,-1.25;-4.3169,-.2827,-2.5572;-.1803,-4.5469,.4306;-.321,-3.4765,-.9899;1.2854,-3.8483,-.307;-4.3693,3.7723,1.4408;-2.8116,3.4626,2.206;-4.2276,2.5192,2.6952; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5070276/Gau-36719.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5070276/" chk=/home/apulgar/almacen/pesticidas/27_herbicides/pyrasulfotole/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrasulfotole CONF4 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 3 4 5 8 9 9 9 10 10 11 11 12 12 13 13 13 15 16 16 18 18 19 19 20 21 21 21 22 22 22 23 23 23 6 7 11 22 24 24 24 14 17 10 17 23 15 27 12 16 14 19 14 15 17 21 18 25 20 24 20 26 28 29 30 31 32 33 34 35 36 37 1.462 1.462 1.7823 1.7726 1.3386 1.3389 1.3336 1.2241 1.2329 1.3581 1.3702 1.4385 1.3182 1.0126 1.3921 1.3847 1.5065 1.3873 1.4281 1.3965 1.4466 1.4782 1.3881 1.0829 1.3867 1.4982 1.3847 1.0822 1.0809 1.0884 1.0891 1.089 1.0903 1.0873 1.0882 1.0886 1.0855 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 6 6 7 7 11 10 10 17 9 9 15 1 1 12 11 11 14 14 14 15 5 5 12 10 10 13 11 11 18 8 8 9 16 16 20 12 12 20 18 18 19 15 15 15 29 29 30 1 1 1 32 32 33 9 9 9 35 35 36 2 2 2 3 3 4 1 1 1 1 1 1 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 7 11 22 11 22 22 17 23 23 15 27 27 12 16 16 14 19 19 15 17 17 12 13 13 13 21 21 18 25 25 9 13 13 20 24 24 20 26 26 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 4 18 4 18 18 118.1884 108.2916 108.3891 107.9891 109.2325 103.8014 109.3441 121.0434 128.673 111.212 120.4839 128.0449 120.8033 117.7486 121.4461 124.2981 118.2912 117.2516 125.9766 126.6262 107.3422 117.9624 124.5366 117.3508 107.4287 121.3978 131.1733 119.3156 120.1975 120.4868 123.8523 131.5587 104.5865 120.0292 118.5765 121.3939 120.979 119.6808 119.3399 119.9332 121.3108 118.7553 111.0876 110.4194 110.6176 108.4833 108.5296 107.5991 107.702 109.5961 109.3142 110.0438 109.8989 110.2417 110.4557 107.9435 111.5425 108.3675 109.4904 108.9631 106.5423 107.2151 111.5588 107.1798 111.6256 112.3924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 6 6 7 7 22 22 6 6 6 7 7 7 11 11 11 17 17 23 23 10 10 23 23 10 10 10 17 17 17 9 9 27 27 1 1 16 16 1 1 12 12 11 11 19 19 11 11 14 14 15 15 17 17 14 14 17 17 14 14 15 15 10 10 10 13 13 13 11 11 25 25 16 16 24 24 16 16 16 20 20 20 12 12 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 17 17 17 17 23 23 23 23 23 23 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 21 18 18 18 18 20 20 20 20 24 24 24 24 24 24 20 20 20 20 12 16 12 16 12 16 32 33 34 32 33 34 32 33 34 15 27 15 27 8 13 8 13 35 36 37 35 36 37 13 21 13 21 14 19 14 19 18 25 18 25 5 13 5 13 20 26 20 26 5 12 5 12 10 21 10 21 8 9 8 9 29 30 31 29 30 31 20 24 20 24 19 28 19 28 2 3 4 2 3 4 18 28 18 28 -155.4011 24.0958 -26.3204 153.1765 89.5536 -90.9495 65.4376 -174.8582 -53.9326 -64.5929 55.1113 176.0369 -179.5864 -59.8822 61.0435 -2.8233 -177.431 -172.6469 12.7454 -176.5275 2.9529 -7.7074 171.7731 -55.9926 -174.3066 66.0195 136.3364 18.0224 -101.6515 1.35 -178.5345 175.4476 -4.4369 -4.7047 -179.986 175.8173 0.536 179.6731 -0.2004 -0.8335 179.293 -76.4536 107.7969 98.8727 -76.8768 0.1606 -179.6228 -175.4551 4.7614 -1.6329 173.809 175.325 -9.2331 177.9762 -2.1548 0.5336 -179.5974 -0.1343 -179.5577 177.2869 -2.1365 1.3179 -119.0881 121.9146 -178.5357 61.0583 -57.9389 0.4329 -179.769 -179.694 0.1041 0.246 179.9339 -179.5462 0.1417 -57.9449 61.1302 -178.4064 121.8503 -119.0747 1.3888 -0.5483 179.7558 179.2358 -0.46 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 638 A 614 A 982 638 2396.7975913646 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.45D-06 NBF= 614 NBsUse= 610 1.00D-06 EigRej= 7.90D-07 NBFU= 610 Berny optimization. local minimum Step number 23 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00154 0.00189 0.00471 0.00700 0.00792 0.01036 0.01526 0.01660 0.01677 0.01722 0.01845 0.02006 0.02186 0.02235 0.02255 0.02273 0.02278 0.02295 0.02357 0.02418 0.02521 0.03494 0.04645 0.06353 0.06471 0.07395 0.07604 0.07640 0.07988 0.08659 0.09075 0.10544 0.10779 0.13276 0.14907 0.15315 0.15612 0.15955 0.15987 0.15995 0.16005 0.16014 0.16018 0.16044 0.16053 0.16120 0.16217 0.18430 0.21022 0.22456 0.23226 0.23260 0.23707 0.24403 0.24687 0.24921 0.24945 0.24972 0.24995 0.25027 0.25038 0.25124 0.25492 0.26260 0.26904 0.27977 0.28430 0.31496 0.33092 0.34090 0.34782 0.34851 0.34883 0.34929 0.34950 0.34985 0.35029 0.35203 0.35343 0.35645 0.35720 0.35803 0.36115 0.37839 0.39878 0.41878 0.42780 0.43744 0.45285 0.45566 0.47569 0.48283 0.48879 0.49420 0.51161 0.54311 0.56177 0.57059 0.57757 0.60709 0.80706 0.90281 0.91053 0.94509 -3.64901707e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.79441 2.79449 3.41618 3.38306 2.56805 2.56841 2.54991 2.33921 2.34932 2.60974 2.62263 2.74915 2.51307 1.91708 2.64627 2.62428 2.86168 2.63492 2.70353 2.65570 2.74739 2.80263 2.63336 2.04620 2.63011 2.83956 2.62915 2.04704 2.04451 2.06147 2.06435 2.06359 2.06218 2.05735 2.05941 2.05990 2.05556 2.06534 2.05448 1.87974 1.89261 1.88635 1.90425 1.83397 1.88998 2.08907 2.19609 1.94039 2.09029 2.22124 2.11516 2.04539 2.12249 2.16269 2.06522 2.05318 2.19448 2.21522 1.87246 2.05174 2.16839 2.06142 1.87913 2.12117 2.28270 2.07486 2.10136 2.10693 2.14923 2.29800 1.83574 2.10535 2.06373 2.11409 2.10989 2.08234 2.09096 2.08845 2.10285 2.09186 1.93441 1.91564 1.91878 1.90824 1.91224 1.87349 1.85604 1.88356 1.88205 1.94750 1.94033 1.94974 1.90928 1.87585 1.93695 1.90464 1.92044 1.91592 1.84979 1.86365 1.95505 1.86326 1.95334 1.97111 -2.83350 0.28997 -0.59688 2.52658 1.43458 -1.72514 1.11408 -3.07734 -0.96849 -1.14378 0.94799 3.05683 3.12027 -1.07115 1.03769 -0.11323 -3.00775 -2.79955 0.58912 -3.01429 0.10713 -0.36323 2.75818 -0.94488 -3.01070 1.17739 2.73764 0.67182 -1.42327 0.06736 -3.05550 2.93891 -0.18395 -0.09506 3.11785 3.06547 -0.00480 -3.12951 0.00344 -0.00613 3.12682 -1.29108 1.90932 1.77964 -1.30314 0.01465 -3.12504 -3.06014 0.08336 -0.08367 2.99485 3.00278 -0.20188 3.09738 -0.06530 0.00195 3.12245 -0.04362 3.12059 3.05110 -0.06787 0.06724 -2.04233 2.18391 -3.05077 1.12284 -0.93411 0.00750 -3.13741 -3.12542 0.01285 0.00212 3.13677 -3.13606 -0.00141 -1.05042 1.02434 3.12767 2.08784 -2.12059 -0.01725 -0.01344 3.13505 3.12624 -0.00846 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 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 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 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-0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00011 -0.00013 -0.00009 -0.00012 -0.00009 -0.00012 -0.00021 -0.00018 -0.00018 -0.00017 -0.00015 -0.00015 -0.00018 -0.00016 -0.00015 -0.00001 -0.00018 -0.00028 -0.00045 -0.00018 0.00004 0.00010 0.00032 0.00007 0.00008 0.00008 -0.00023 -0.00023 -0.00022 -0.00003 -0.00006 0.00016 0.00012 0.00002 -0.00003 0.00005 0.00000 0.00004 0.00004 0.00002 0.00001 0.00011 0.00009 0.00015 0.00014 -0.00002 -0.00000 -0.00007 -0.00005 0.00009 0.00011 0.00001 0.00003 -0.00002 0.00002 0.00005 0.00008 0.00026 0.00001 0.00019 -0.00005 0.00066 0.00073 0.00072 0.00062 0.00069 0.00068 -0.00001 -0.00012 -0.00001 -0.00011 -0.00001 0.00001 0.00010 0.00011 -0.00067 -0.00065 -0.00064 -0.00077 -0.00075 -0.00074 0.00003 0.00001 0.00001 -0.00001 2.79441 2.79450 3.41619 3.38306 2.56806 2.56839 2.54991 2.33923 2.34932 2.60973 2.62261 2.74914 2.51306 1.91708 2.64628 2.62428 2.86167 2.63492 2.70352 2.65573 2.74741 2.80263 2.63337 2.04620 2.63011 2.83958 2.62915 2.04704 2.04451 2.06147 2.06437 2.06358 2.06218 2.05735 2.05941 2.05990 2.05557 2.06534 2.05448 1.87976 1.89258 1.88634 1.90424 1.83401 1.88999 2.08911 2.19617 1.94040 2.09030 2.22127 2.11515 2.04540 2.12249 2.16268 2.06521 2.05320 2.19447 2.21523 1.87245 2.05173 2.16839 2.06143 1.87913 2.12117 2.28270 2.07487 2.10133 2.10695 2.14924 2.29800 1.83573 2.10535 2.06374 2.11409 2.10989 2.08234 2.09095 2.08845 2.10285 2.09186 1.93441 1.91563 1.91881 1.90820 1.91228 1.87348 1.85604 1.88357 1.88204 1.94752 1.94032 1.94974 1.90929 1.87585 1.93695 1.90463 1.92045 1.91591 1.84980 1.86363 1.95505 1.86327 1.95335 1.97111 -2.83360 0.28984 -0.59697 2.52646 1.43449 -1.72526 1.11387 -3.07752 -0.96867 -1.14396 0.94784 3.05668 3.12009 -1.07131 1.03754 -0.11324 -3.00793 -2.79983 0.58867 -3.01447 0.10717 -0.36314 2.75850 -0.94481 -3.01062 1.17747 2.73741 0.67159 -1.42349 0.06734 -3.05555 2.93906 -0.18382 -0.09504 3.11783 3.06551 -0.00480 -3.12947 0.00348 -0.00611 3.12683 -1.29098 1.90941 1.77980 -1.30300 0.01462 -3.12505 -3.06021 0.08331 -0.08358 2.99496 3.00280 -0.20185 3.09737 -0.06528 0.00200 3.12254 -0.04336 3.12061 3.05130 -0.06792 0.06790 -2.04160 2.18463 -3.05015 1.12353 -0.93343 0.00748 -3.13752 -3.12543 0.01275 0.00211 3.13678 -3.13597 -0.00130 -1.05109 1.02369 3.12704 2.08707 -2.12134 -0.01799 -0.01341 3.13506 3.12625 -0.00846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001793 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.803988e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 3 4 5 8 9 9 9 10 10 11 11 12 12 13 13 13 15 16 16 18 18 19 19 20 21 21 21 22 22 22 23 23 23 6 7 11 22 24 24 24 14 17 10 17 23 15 27 12 16 14 19 14 15 17 21 18 25 20 24 20 26 28 29 30 31 32 33 34 35 36 37 1.4787 1.4788 1.8078 1.7902 1.359 1.3591 1.3494 1.2379 1.2432 1.381 1.3878 1.4548 1.3299 1.0145 1.4003 1.3887 1.5143 1.3943 1.4306 1.4053 1.4539 1.4831 1.3935 1.0828 1.3918 1.5026 1.3913 1.0832 1.0819 1.0909 1.0924 1.092 1.0913 1.0887 1.0898 1.0901 1.0878 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 6 6 7 7 11 10 10 17 9 9 15 1 1 12 11 11 14 14 14 15 5 5 12 10 10 13 11 11 18 8 8 9 16 16 20 12 12 20 18 18 19 15 15 15 29 29 30 1 1 1 32 32 33 9 9 9 35 35 36 2 2 2 3 3 4 1 1 1 1 1 1 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 7 11 22 11 22 22 17 23 23 15 27 27 12 16 16 14 19 19 15 17 17 12 13 13 13 21 21 18 25 25 9 13 13 20 24 24 20 26 26 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 4 18 4 18 18 117.7129 107.7012 108.4388 108.0799 109.1053 105.0788 108.2879 119.695 125.8268 111.1763 119.7649 127.2674 121.1898 117.1921 121.6097 123.913 118.3284 117.6384 125.7343 126.9226 107.2839 117.5561 124.2398 118.1104 107.6663 121.5341 130.7888 118.8809 120.3989 120.7183 123.1419 131.6655 105.18 120.6279 118.2432 121.1286 120.8876 119.3094 119.8029 119.6594 120.4847 119.8547 110.8337 109.7583 109.9381 109.3341 109.5635 107.3429 106.3434 107.9201 107.8337 111.5837 111.1726 111.7118 109.394 107.478 110.9791 109.128 110.0333 109.7739 105.9851 106.7792 112.0164 106.757 111.9182 112.9366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 6 6 7 7 22 22 6 6 6 7 7 7 11 11 11 17 17 23 23 10 10 23 23 10 10 10 17 17 17 9 9 27 27 1 1 16 16 1 1 12 12 11 11 19 19 11 11 14 14 15 15 17 17 14 14 17 17 14 14 15 15 10 10 10 13 13 13 11 11 25 25 16 16 24 24 16 16 16 20 20 20 12 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 17 17 17 17 23 23 23 23 23 23 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 21 18 18 18 18 20 20 20 20 24 24 24 24 24 24 20 20 20 12 16 12 16 12 16 32 33 34 32 33 34 32 33 34 15 27 15 27 8 13 8 13 35 36 37 35 36 37 13 21 13 21 14 19 14 19 18 25 18 25 5 13 5 13 20 26 20 26 5 12 5 12 10 21 10 21 8 9 8 9 29 30 31 29 30 31 20 24 20 24 19 28 19 28 2 3 4 2 3 4 18 28 18 -162.3473 16.6139 -34.1987 144.7625 82.1953 -98.8435 63.832 -176.3184 -55.4905 -65.5339 54.3156 175.1435 178.7781 -61.3724 59.4555 -6.4877 -172.3313 -160.4023 33.7541 -172.7059 6.138 -20.8118 158.0321 -54.1376 -172.5005 67.4596 156.8553 38.4924 -81.5475 3.8595 -175.0671 168.3871 -10.5395 -5.4466 178.6398 175.6383 -0.2753 -179.3076 0.1972 -0.3511 179.1537 -73.9736 109.3958 101.9661 -74.6645 0.8391 -179.0517 -175.3332 4.7759 -4.7937 171.5925 172.0469 -11.5669 177.4669 -3.7415 0.1117 178.9033 -2.4991 178.7968 174.8154 -3.8887 3.8527 -117.0168 125.1285 -174.7964 64.3341 -53.5205 0.4296 -179.7603 -179.0736 0.7365 0.1213 179.7238 -179.6833 -0.0808 -60.1845 58.6901 179.2026 119.6246 -121.5008 -0.9883 -0.7698 179.6252 179.1205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0438294327 PCM SMD-Coulomb. 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0.3459340 0.1394071 0.1208979 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= 632 632 632 632 632 MxSgAt= 37 MxSgA2= 37. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.60D-06 NBF= 614 NBsUse= 610 1.00D-06 EigRej= 9.33D-07 NBFU= 610 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= 632 632 632 632 632 MxSgAt= 37 MxSgA2= 37. 1 4.63435501e+00 -1.29985622e+00 -2.33602717e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003369854 -0.003047994 -0.011004489 0.005038368 0.003102010 0.016108380 0.010007497 -0.013147270 -0.004863400 0.005773768 0.011912407 -0.007988791 -0.004109969 -0.014856717 -0.011933685 0.010004851 -0.002621512 0.014124989 -0.015798620 0.002275669 0.004800403 0.015333944 0.006010719 0.009287537 0.000729242 0.008887426 0.006015882 -0.013604387 0.001712052 0.000191275 0.001386048 0.003216391 0.000417365 -0.000834198 -0.001074368 -0.002112267 0.003666345 -0.003560971 -0.002434233 0.001186916 0.012414922 0.008195494 -0.001279633 -0.008140142 -0.007141418 0.004382828 -0.003624624 0.003001333 -0.004518409 -0.005312740 -0.005995569 -0.002183475 -0.000210554 0.000061795 -0.001631758 0.003449105 -0.003180987 0.001262832 0.004384556 -0.003679673 -0.002960949 -0.001347446 -0.002027421 0.000059488 -0.009425124 -0.005576661 -0.001259642 0.005796253 0.005324133 -0.014620840 -0.000797213 -0.002575003 0.000159387 0.000137674 0.000445702 -0.001105786 0.000215411 -0.000171882 -0.001208893 0.000649343 0.000024729 0.002075568 0.000312103 0.000347000 -0.001756591 0.001453898 0.000817366 0.001383316 -0.001939958 0.000551148 0.001790384 -0.000044085 -0.001650523 -0.000807920 0.000114687 0.002195318 -0.001839629 0.002829628 -0.000367852 0.002016797 0.001599989 0.001181822 -0.001441153 0.000720632 -0.001550647 0.002343845 -0.000154256 -0.000031198 -0.001009429 -0.001889900 0.001194028 0.016108380 0.005747109 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1649.83517980689 -1649.83518609714 -0.000006290252 -1649.83518591701 0.000000180136 -1649.83518621577 -0.000000298764 -1649.83518621907 -0.000000003300 -1649.83518622000 -0.000000000932 -1649.83518622013 -0.000000000128 -1649.83518622033 -0.000000000195 -1649.83518622020 0.000000000125 -1649.83518622 9 1.644698158500e+03 -8.642667066180e+03 2.969392374180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323794799 LenY= 11323387117 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) PT73340.400S 2023-04-25T20:46:11.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S F F F O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.717004 -0.085201 -0.081424 -0.152483 -0.363377 -0.230728 -0.256851 -0.496366 0.061931 -0.250962 -0.054833 0.786024 0.712371 -0.688428 0.209142 -0.227167 -0.142542 -0.932897 -0.207915 -0.752499 -0.749887 -0.684636 -0.291425 1.233026 0.205063 0.177936 0.430781 0.183736 0.179959 0.203692 0.201960 0.263480 0.253302 0.248949 0.193071 0.194477 0.193716 -0.00000 -89.06937 -24.72787 -24.72331 -24.72321 -19.13553 -19.13538 -19.12393 -19.10037 -14.41314 -14.39795 -10.44377 -10.28613 -10.28425 -10.25810 -10.23614 -10.22505 -10.22328 -10.21733 -10.20950 -10.20851 -10.20635 -10.20316 -10.18665 -10.18029 -8.13386 -6.09677 -6.09563 -6.09447 -1.33036 -1.24441 -1.23916 -1.12712 -1.09343 -1.05491 -1.02727 -1.02248 -0.90659 -0.88845 -0.82937 -0.81742 -0.80279 -0.77492 -0.75978 -0.73930 -0.70834 -0.68235 -0.66920 -0.65066 -0.62719 -0.60897 -0.60481 -0.60224 -0.58071 -0.57667 -0.55984 -0.51861 -0.51234 -0.50750 -0.50071 -0.49886 -0.48820 -0.48684 -0.48629 -0.48072 -0.46653 -0.46323 -0.45314 -0.45079 -0.44598 -0.44457 -0.44100 -0.43661 -0.43524 -0.42962 -0.42814 -0.41087 -0.40689 -0.40647 -0.40266 -0.39987 -0.39116 -0.38606 -0.37439 -0.35858 -0.34500 -0.32668 -0.31787 -0.30316 -0.29314 -0.28148 -0.27642 -0.27170 -0.24068 -0.07139 -0.05891 -0.04858 -0.01168 0.00047 0.01150 0.01724 0.02211 0.02916 0.03120 0.03408 0.03849 0.04121 0.04543 0.04778 0.05084 0.05318 0.05438 0.05883 0.06174 0.06773 0.07212 0.07482 0.07733 0.07951 0.08240 0.08687 0.08866 0.09100 0.09540 0.10078 0.10120 0.10781 0.10868 0.11343 0.12004 0.12380 0.12512 0.12866 0.13363 0.13501 0.13651 0.14053 0.14437 0.14529 0.15026 0.15412 0.16038 0.16259 0.16496 0.16877 0.17218 0.17618 0.17896 0.18021 0.18143 0.18557 0.18956 0.18974 0.19471 0.19917 0.20106 0.20350 0.20525 0.20850 0.21406 0.21720 0.22059 0.22411 0.22949 0.23111 0.23467 0.23726 0.23843 0.24526 0.24868 0.25007 0.25150 0.25471 0.26040 0.26400 0.26631 0.26786 0.27220 0.27463 0.28090 0.28536 0.28894 0.28992 0.29254 0.29883 0.29995 0.30366 0.30549 0.31111 0.31431 0.31785 0.32269 0.32604 0.33286 0.33322 0.33591 0.34052 0.34424 0.34908 0.35174 0.35454 0.35725 0.35999 0.36638 0.36805 0.37283 0.37739 0.37781 0.38295 0.38982 0.39123 0.39422 0.40307 0.40450 0.40976 0.41316 0.41491 0.42004 0.42448 0.43016 0.43189 0.43775 0.44384 0.44953 0.45504 0.46067 0.48055 0.48487 0.48594 0.48960 0.49841 0.50246 0.51177 0.51898 0.52224 0.53340 0.54086 0.54817 0.55198 0.55496 0.56555 0.57165 0.57811 0.58116 0.59296 0.60500 0.61299 0.61338 0.62041 0.62855 0.64024 0.64251 0.65759 0.65937 0.66516 0.67389 0.67543 0.68181 0.68548 0.69161 0.69652 0.69835 0.70219 0.70696 0.70913 0.71303 0.71736 0.72129 0.72783 0.74065 0.74504 0.75247 0.75902 0.76014 0.77125 0.78281 0.78406 0.79264 0.80081 0.81952 0.82527 0.83062 0.83620 0.83944 0.86372 0.87033 0.87687 0.88029 0.88788 0.89795 0.91083 0.91727 0.92346 0.93345 0.94058 0.94507 0.95802 0.96328 0.96955 0.98382 0.99072 1.00516 1.01788 1.02419 1.03373 1.04113 1.04940 1.05444 1.06372 1.06700 1.07386 1.07734 1.08921 1.09715 1.10832 1.11401 1.13276 1.14263 1.15686 1.16151 1.17640 1.18211 1.19153 1.20015 1.20766 1.22082 1.22133 1.23660 1.24772 1.25906 1.27128 1.28886 1.29349 1.30269 1.30990 1.31898 1.33715 1.34421 1.34968 1.37676 1.39011 1.39455 1.40259 1.41110 1.42322 1.42589 1.42833 1.43940 1.44456 1.45132 1.45321 1.47032 1.47140 1.47497 1.48065 1.49684 1.50075 1.50695 1.51390 1.51537 1.52509 1.53944 1.54734 1.55129 1.55840 1.56195 1.56756 1.57978 1.58517 1.58906 1.59630 1.60442 1.60942 1.61986 1.64044 1.64386 1.65931 1.66097 1.67310 1.68705 1.69191 1.69692 1.70345 1.71155 1.73627 1.74435 1.74989 1.75716 1.76476 1.77384 1.78386 1.79182 1.79884 1.81070 1.81367 1.83606 1.84111 1.86410 1.86672 1.87363 1.89779 1.90359 1.91683 1.92631 1.93054 1.94251 1.95155 1.95780 1.96725 1.97573 1.98746 1.99038 1.99987 2.00994 2.02321 2.03534 2.05007 2.05312 2.05925 2.07295 2.08273 2.10558 2.11571 2.11989 2.13896 2.14908 2.16278 2.18302 2.20064 2.21017 2.22043 2.22729 2.25826 2.27550 2.27962 2.29819 2.33730 2.36856 2.38392 2.39084 2.40632 2.43783 2.45775 2.47078 2.47824 2.48752 2.49835 2.52276 2.52559 2.52850 2.53669 2.56761 2.57287 2.57808 2.59058 2.60104 2.60530 2.61395 2.63553 2.64875 2.65828 2.67644 2.69448 2.70801 2.71444 2.72366 2.74254 2.77030 2.77888 2.78208 2.79365 2.80052 2.82247 2.83190 2.83222 2.84215 2.85254 2.85656 2.86358 2.87748 2.89439 2.90182 2.90928 2.91412 2.92953 2.93356 2.93753 2.94749 2.95182 2.95475 2.96239 2.97523 2.99141 2.99661 3.01607 3.02903 3.03240 3.05149 3.06522 3.08369 3.09478 3.12822 3.16130 3.18275 3.20255 3.20971 3.25174 3.30934 3.33284 3.34045 3.35453 3.37388 3.39325 3.41655 3.44696 3.47391 3.48677 3.51939 3.53732 3.56706 3.57154 3.60518 3.62938 3.65270 3.70103 3.73532 3.73881 3.74081 3.75657 3.75702 3.75916 3.76244 3.76729 3.78462 3.79302 3.80425 3.81349 3.84610 3.86137 3.88390 3.89442 3.92429 3.93124 3.95708 3.99221 4.01608 4.08465 4.11589 4.15116 4.15313 4.19328 4.22548 4.26310 4.30471 4.46750 4.70213 4.83908 4.85275 4.88885 4.92653 5.02082 5.03638 5.04263 5.08219 5.09741 5.12058 5.14763 5.19838 5.26833 5.28791 5.30018 5.40707 5.76272 5.84983 6.30539 6.34201 6.35888 6.37059 6.37885 6.43117 6.48000 6.70045 6.75214 8.18308 17.34974 17.43391 17.52907 23.47812 23.60926 23.74307 23.86517 23.91532 23.91878 23.92995 23.93560 23.95684 23.97655 24.03396 24.06836 24.08559 24.16432 35.49355 35.57623 49.87647 49.92399 50.02031 50.05538 66.73534 66.76180 66.82094 189.30739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S F F F O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.622070 -0.091866 -0.092115 -0.153163 -0.350316 -0.246556 -0.255440 -0.501359 0.102587 -0.234549 -0.050722 0.848104 0.627477 -0.756396 0.245198 -0.208925 -0.195308 -0.779961 -0.230341 -0.744682 -0.762663 -0.641903 -0.297793 1.215948 0.211115 0.181474 0.421493 0.187629 0.182205 0.208560 0.202754 0.264970 0.254944 0.248838 0.188175 0.192058 0.188462 -0.00000 4.96021404e+00 -1.35390093e+00 -2.70992326e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.6076 -3.4413 -6.8879 14.7729 -89.1720 -135.8828 -155.7459 -22.7004 5.4212 -6.1707 37.7616 -8.9492 -28.8124 -22.7004 5.4212 -6.1707 420.7848 19.6507 -3.2551 10.5784 -87.0783 -5.1841 13.5604 -49.0326 -33.5483 -11.5882 -5624.8863 -2294.2717 -1303.7772 -517.7460 -21.7553 -16.0414 -97.4003 59.0092 -27.7598 -1502.1645 -1310.2575 -685.0728 -113.1839 103.7029 -6.5095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1649.8351862 4.115E-9 8.427E-6 23.860197,-1.8598329,-22.000364,-20.2464146,-3.7274733,3.9493751 C01 [X(C14H13F3N2O4S1)] -4.9298756 1.575913 -2.644481 0.000019617 -0.000006217 -0.000000483 0.000000831 0.000002930 -0.000003468 -0.000002907 0.000003087 -0.000007814 -0.000004336 -0.000002865 -0.000005208 -0.000007966 -0.000005272 -0.000010893 -0.000009935 -0.000004818 -0.000024558 0.000002832 -0.000003709 -0.000004715 0.000006697 0.000001855 -0.000000139 0.000003166 0.000006459 0.000020965 -0.000015725 -0.000001973 0.000011198 0.000008718 -0.000014276 0.000018154 -0.000001376 0.000005229 -0.000015186 0.000010839 -0.000000702 0.000005475 -0.000006413 0.000014523 0.000006652 0.000001286 -0.000006739 -0.000009879 -0.000003967 0.000005654 -0.000011197 0.000003659 -0.000008128 0.000017067 -0.000015964 -0.000001729 -0.000011122 -0.000019719 -0.000002584 0.000000043 0.000014196 0.000008728 0.000005074 -0.000001834 0.000010125 0.000003065 -0.000003375 0.000013409 0.000000058 0.000003981 -0.000002267 0.000002496 0.000020096 0.000004658 -0.000015699 0.000001463 -0.000005280 -0.000010509 -0.000001961 0.000003729 -0.000001364 -0.000000788 -0.000000372 0.000011343 -0.000004142 0.000003266 -0.000004908 -0.000005487 0.000002722 0.000008586 -0.000005142 -0.000002210 0.000008021 -0.000002432 0.000000253 0.000006579 0.000000804 -0.000004112 -0.000007583 -0.000001365 -0.000000781 -0.000007852 0.000003914 -0.000002822 -0.000006791 0.000001871 -0.000001152 0.000011799 0.000004797 -0.000001753 0.000010754 0.000006065 -0.000006866 0.000012042 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1492,-2.2726,1.0879;4.5805,.9182,.8984;4.9665,-.4713,-.7238;4.664,1.6385,-1.1511;-1.7361,-1.3923,-1.7057;1.1304,-2.5969,2.1456;-1.2144,-1.8866,1.5099;-1.1311,1.8482,1.1671;-3.394,2.1212,.7634;-4.3504,1.4074,.0682;.8335,-.9232,.0984;.0171,-.1494,-.7356;-2.4119,.4679,-.4193;-1.4506,-.4314,-.9794;-3.7931,.4588,-.6789;2.1945,-.6751,.2186;-2.1638,1.511,.5625;2.7563,.3665,-.5171;.6025,.895,-1.4504;1.9664,1.1515,-1.3519;-4.5997,-.3745,-1.6032;.0437,-3.6648,-.0327;-3.7806,2.8932,1.9342;4.2313,.619,-.3804;2.805,-1.2772,.8799;-.017,1.5135,-2.0885;-5.2961,1.7679,-.0014;2.4042,1.9625,-1.9187;-5.6401,-.0464,-1.6136;-4.5536,-1.4209,-1.2926;-4.1878,-.3162,-2.6128;-.3475,-4.4998,.5508;-.6301,-3.3921,-.8432;1.0486,-3.8763,-.3978;-4.591,3.5722,1.6687;-2.9147,3.4751,2.2424;-4.0942,2.2367,2.7498; Gaussian 16 GINC-FUENLABRADA APULGAR Optimization pyrasulfotole CONF4 water EM64L-G16RevC.01 105 C1[X(C14H13F3N2O4S)] 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 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1492,-2.2726,1.0879;4.5805,.9182,.8984;4.9665,-.4713,-.7238;4.664,1.6385,-1.1511;-1.7361,-1.3923,-1.7057;1.1304,-2.5969,2.1456;-1.2144,-1.8866,1.5099;-1.1311,1.8482,1.1671;-3.394,2.1212,.7634;-4.3504,1.4074,.0682;.8335,-.9232,.0984;.0171,-.1494,-.7357;-2.4119,.4679,-.4193;-1.4506,-.4314,-.9794;-3.7931,.4588,-.6788;2.1945,-.6751,.2186;-2.1638,1.511,.5625;2.7563,.3665,-.5171;.6025,.895,-1.4504;1.9664,1.1515,-1.3519;-4.5997,-.3745,-1.6032;.0437,-3.6648,-.0327;-3.7806,2.8932,1.9342;4.2313,.619,-.3804;2.805,-1.2772,.8799;-.017,1.5135,-2.0885;-5.2961,1.7679,-.0014;2.4042,1.9625,-1.9187;-5.6401,-.0464,-1.6136;-4.5536,-1.4209,-1.2926;-4.1878,-.3162,-2.6128;-.3475,-4.4998,.5508;-.6301,-3.3921,-.8432;1.0486,-3.8763,-.3978;-4.591,3.5722,1.6687;-2.9147,3.4751,2.2424;-4.0942,2.2367,2.7498; Optimization pyrasulfotole CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/27_herbicides/pyrasulfotole/gaussian/water/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 3 4 5 8 9 9 9 10 10 11 11 12 12 13 13 13 15 16 16 18 18 19 19 20 21 21 21 22 22 22 23 23 23 6 7 11 22 24 24 24 14 17 10 17 23 15 27 12 16 14 19 14 15 17 21 18 25 20 24 20 26 28 29 30 31 32 33 34 35 36 37 1.4787 1.4788 1.8078 1.7902 1.359 1.3591 1.3494 1.2379 1.2432 1.381 1.3878 1.4548 1.3299 1.0145 1.4003 1.3887 1.5143 1.3943 1.4306 1.4053 1.4539 1.4831 1.3935 1.0828 1.3918 1.5026 1.3913 1.0832 1.0819 1.0909 1.0924 1.092 1.0913 1.0887 1.0898 1.0901 1.0878 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 6 6 6 7 7 11 10 10 17 9 9 15 1 1 12 11 11 14 14 14 15 5 5 12 10 10 13 11 11 18 8 8 9 16 16 20 12 12 20 18 18 19 15 15 15 29 29 30 1 1 1 32 32 33 9 9 9 35 35 36 2 2 2 3 3 4 1 1 1 1 1 1 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 7 11 22 11 22 22 17 23 23 15 27 27 12 16 16 14 19 19 15 17 17 12 13 13 13 21 21 18 25 25 9 13 13 20 24 24 20 26 26 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 4 18 4 18 18 117.7129 107.7012 108.4388 108.0799 109.1053 105.0788 108.2879 119.695 125.8268 111.1763 119.7649 127.2674 121.1898 117.1921 121.6097 123.913 118.3284 117.6384 125.7343 126.9226 107.2839 117.5561 124.2398 118.1104 107.6663 121.5341 130.7888 118.8809 120.3989 120.7183 123.1419 131.6655 105.18 120.6279 118.2432 121.1286 120.8876 119.3094 119.8029 119.6594 120.4847 119.8547 110.8337 109.7583 109.9381 109.3341 109.5635 107.3429 106.3434 107.9201 107.8337 111.5837 111.1726 111.7118 109.394 107.478 110.9791 109.128 110.0333 109.7739 105.9851 106.7792 112.0164 106.757 111.9182 112.9366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 6 6 7 7 22 22 6 6 6 7 7 7 11 11 11 17 17 23 23 10 10 23 23 10 10 10 17 17 17 9 9 27 27 1 1 16 16 1 1 12 12 11 11 19 19 11 11 14 14 15 15 17 17 14 14 17 17 14 14 15 15 10 10 10 13 13 13 11 11 25 25 16 16 24 24 16 16 16 20 20 20 12 12 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 19 19 19 19 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 17 17 17 17 23 23 23 23 23 23 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 19 19 19 19 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 21 18 18 18 18 20 20 20 20 24 24 24 24 24 24 20 20 20 20 12 16 12 16 12 16 32 33 34 32 33 34 32 33 34 15 27 15 27 8 13 8 13 35 36 37 35 36 37 13 21 13 21 14 19 14 19 18 25 18 25 5 13 5 13 20 26 20 26 5 12 5 12 10 21 10 21 8 9 8 9 29 30 31 29 30 31 20 24 20 24 19 28 19 28 2 3 4 2 3 4 18 28 18 28 -162.3473 16.6139 -34.1987 144.7625 82.1953 -98.8435 63.832 -176.3184 -55.4905 -65.5339 54.3156 175.1435 178.7781 -61.3724 59.4555 -6.4877 -172.3313 -160.4023 33.7541 -172.7059 6.138 -20.8118 158.0321 -54.1376 -172.5005 67.4596 156.8553 38.4924 -81.5475 3.8595 -175.0671 168.3871 -10.5395 -5.4466 178.6398 175.6383 -0.2753 -179.3076 0.1972 -0.3511 179.1537 -73.9736 109.3958 101.9661 -74.6645 0.8391 -179.0517 -175.3332 4.7759 -4.7937 171.5925 172.0469 -11.5669 177.4669 -3.7415 0.1117 178.9033 -2.4991 178.7968 174.8154 -3.8887 3.8527 -117.0168 125.1285 -174.7964 64.3341 -53.5205 0.4296 -179.7603 -179.0736 0.7365 0.1213 179.7238 -179.6833 -0.0808 -60.1845 58.6901 179.2026 119.6246 -121.5008 -0.9883 -0.7698 179.6252 179.1205 -0.4845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00093 0.00142 0.00191 0.00237 0.00364 0.00462 0.00540 0.00811 0.01174 0.01405 0.01466 0.01674 0.01816 0.01919 0.01967 0.02198 0.02234 0.02584 0.02757 0.02838 0.03447 0.04095 0.04122 0.04332 0.04870 0.05349 0.05377 0.05848 0.05931 0.07793 0.09160 0.11073 0.11209 0.11587 0.11698 0.12116 0.12184 0.12356 0.12408 0.12562 0.12783 0.13013 0.13482 0.14201 0.14567 0.15016 0.15459 0.16910 0.16957 0.17271 0.17568 0.17738 0.18437 0.18679 0.19038 0.19788 0.20270 0.20603 0.21218 0.21960 0.22362 0.22893 0.23574 0.23981 0.25018 0.25138 0.26327 0.26785 0.28062 0.30557 0.31390 0.31427 0.32867 0.33187 0.33690 0.33706 0.33794 0.34145 0.34332 0.34501 0.34748 0.34789 0.35022 0.35302 0.35899 0.36158 0.36230 0.36385 0.38804 0.39338 0.39764 0.41947 0.43771 0.45421 0.45706 0.46704 0.48683 0.50287 0.50806 0.51576 0.51717 0.52774 0.67604 0.71053 Angle between quadratic step and forces= 77.46 degrees. 1 2 3 0.00145098 0.00000254 0.00000000 0.00000239 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.79441 2.79449 3.41618 3.38306 2.56805 2.56841 2.54991 2.33921 2.34932 2.60974 2.62263 2.74915 2.51307 1.91708 2.64627 2.62428 2.86168 2.63492 2.70353 2.65570 2.74739 2.80263 2.63336 2.04620 2.63011 2.83956 2.62915 2.04704 2.04451 2.06147 2.06435 2.06359 2.06218 2.05735 2.05941 2.05990 2.05556 2.06534 2.05448 1.87974 1.89261 1.88635 1.90425 1.83397 1.88998 2.08907 2.19609 1.94039 2.09029 2.22124 2.11516 2.04539 2.12249 2.16269 2.06522 2.05318 2.19448 2.21522 1.87246 2.05174 2.16839 2.06142 1.87913 2.12117 2.28270 2.07486 2.10136 2.10693 2.14923 2.29800 1.83574 2.10535 2.06373 2.11409 2.10989 2.08234 2.09096 2.08845 2.10285 2.09186 1.93441 1.91564 1.91878 1.90824 1.91224 1.87349 1.85604 1.88356 1.88205 1.94750 1.94033 1.94974 1.90928 1.87585 1.93695 1.90464 1.92044 1.91592 1.84979 1.86365 1.95505 1.86326 1.95334 1.97111 -2.83350 0.28997 -0.59688 2.52658 1.43458 -1.72514 1.11408 -3.07734 -0.96849 -1.14378 0.94799 3.05683 3.12027 -1.07115 1.03769 -0.11323 -3.00775 -2.79955 0.58912 -3.01429 0.10713 -0.36323 2.75818 -0.94488 -3.01070 1.17739 2.73764 0.67182 -1.42327 0.06736 -3.05550 2.93891 -0.18395 -0.09506 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0.00007 0.00007 -0.00001 0.00001 0.00004 0.00002 0.00006 0.00002 0.00006 0.00055 0.00054 0.00061 0.00057 0.00056 0.00064 0.00058 0.00058 0.00065 0.00006 -0.00000 -0.00088 -0.00094 -0.00020 -0.00007 0.00077 0.00090 0.00067 0.00069 0.00069 -0.00038 -0.00036 -0.00037 -0.00002 -0.00021 0.00004 -0.00014 0.00017 0.00001 0.00013 -0.00003 0.00003 0.00004 0.00007 0.00008 -0.00001 -0.00000 0.00015 0.00016 -0.00007 -0.00005 -0.00023 -0.00021 -0.00007 -0.00008 0.00017 0.00017 0.00017 0.00038 -0.00003 0.00018 0.00001 -0.00014 0.00021 0.00007 0.00169 0.00183 0.00184 0.00145 0.00160 0.00160 0.00000 -0.00064 -0.00001 -0.00065 -0.00011 0.00003 0.00056 0.00069 -0.00412 -0.00408 -0.00395 -0.00477 -0.00473 -0.00460 0.00014 0.00001 0.00012 -0.00001 2.79437 2.79449 3.41615 3.38299 2.56816 2.56832 2.54989 2.33923 2.34934 2.60974 2.62256 2.74910 2.51311 1.91708 2.64632 2.62427 2.86169 2.63490 2.70353 2.65572 2.74743 2.80263 2.63337 2.04620 2.63010 2.83963 2.62919 2.04705 2.04452 2.06148 2.06440 2.06356 2.06219 2.05736 2.05942 2.05991 2.05557 2.06535 2.05449 1.87977 1.89256 1.88631 1.90424 1.83403 1.89005 2.08922 2.19633 1.94036 2.09031 2.22126 2.11516 2.04542 2.12246 2.16270 2.06522 2.05318 2.19442 2.21527 1.87247 2.05177 2.16838 2.06140 1.87912 2.12115 2.28273 2.07490 2.10128 2.10697 2.14926 2.29800 1.83571 2.10534 2.06378 2.11406 2.10990 2.08236 2.09093 2.08845 2.10287 2.09185 1.93443 1.91560 1.91884 1.90814 1.91233 1.87348 1.85602 1.88364 1.88204 1.94747 1.94028 1.94977 1.90927 1.87586 1.93698 1.90463 1.92045 1.91590 1.84981 1.86355 1.95501 1.86333 1.95341 1.97110 -2.83349 0.29001 -0.59686 2.52664 1.43460 -1.72508 1.11463 -3.07680 -0.96788 -1.14321 0.94855 3.05747 3.12085 -1.07057 1.03835 -0.11318 -3.00775 -2.80042 0.58818 -3.01449 0.10706 -0.36246 2.75908 -0.94421 -3.01001 1.17808 2.73726 0.67146 -1.42364 0.06734 -3.05570 2.93895 -0.18409 -0.09489 3.11786 3.06560 -0.00484 -3.12948 0.00348 -0.00606 3.12690 -1.29109 1.90932 1.77980 -1.30298 0.01457 -3.12510 -3.06037 0.08315 -0.08374 2.99478 3.00296 -0.20171 3.09756 -0.06492 0.00192 3.12263 -0.04361 3.12045 3.05131 -0.06780 0.06893 -2.04050 2.18574 -3.04932 1.12444 -0.93251 0.00750 -3.13805 -3.12543 0.01220 0.00201 3.13680 -3.13551 -0.00072 -1.05453 1.02026 3.12372 2.08308 -2.12532 -0.02185 -0.01329 3.13506 3.12637 -0.00847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.010810 0.001451 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.588714e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 614 A 614 982 638 93 93 2378.7704108751 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438483756 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.463771 0.000000 5.452833 2.170560 0.000000 6.379084 2.173990 2.173831 0.000000 3.483353 7.212431 6.836544 7.103159 0.000000 1.478738 5.080748 5.240934 6.425945 4.949833 0.000000 1.478782 6.466943 6.722869 7.352719 3.294898 2.531266 0.000000 4.315924 5.793065 6.792458 6.245065 4.372630 5.082500 3.751413 0.000000 5.653818 8.065865 8.878741 8.296342 4.603188 6.681469 4.622739 2.314779 0.000000 5.901600 8.982663 9.537386 9.099345 4.221299 7.098555 4.771006 3.430042 1.381017 0.000000 1.807766 4.250973 4.238241 4.774580 3.174550 2.660880 2.667225 3.561286 5.251894 5.683745 0.000000 2.801961 4.963236 4.959880 4.996206 2.357939 3.941012 3.094675 2.988192 4.363314 4.705833 1.400346 0.000000 4.042541 7.129716 7.444253 7.209298 2.360490 5.340490 3.271012 2.462185 2.257536 2.208580 3.568771 2.526169 0.000000 3.197352 6.459196 6.422344 6.457706 1.237858 4.595279 2.893020 3.147430 3.651036 3.589934 2.573028 1.514334 1.430649 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5.514750 5.535106 4.775529 3.397890 6.011610 5.093357 3.457144 4.461682 4.841556 3.382825 2.143918 3.100789 2.658578 4.166307 3.873409 3.411234 3.387589 1.083249 2.146444 4.980132 5.571730 5.678942 4.665341 4.956058 0.000000 6.867605 9.953770 10.528865 10.026978 5.056127 8.059880 5.683202 4.326484 2.080242 1.014474 6.695027 5.696059 3.191037 4.536653 2.105127 7.881960 3.192979 8.189645 6.136323 7.412595 2.764146 7.617647 2.703641 9.603821 8.699192 5.682329 0.000000 5.662180 3.709869 3.730527 2.408512 5.333089 6.239312 6.297976 4.693992 6.390460 7.062555 3.855290 3.399605 5.260847 4.633808 6.496454 3.401289 5.217918 2.153001 2.145887 1.081909 7.390240 6.387028 7.345951 2.740406 4.299791 2.468270 7.937708 0.000000 6.765355 10.568808 10.652331 10.451110 4.130415 8.153303 5.720860 5.626041 3.923409 2.570137 6.753246 5.725839 3.480174 4.254654 2.130820 8.070490 4.386993 8.477709 6.315236 7.704620 1.090883 6.920773 4.968529 9.970270 8.891041 5.854710 2.451387 8.296869 0.000000 5.339382 9.680021 9.584281 9.713055 2.847731 6.746311 4.384141 5.333877 4.256469 3.145201 5.585975 4.776883 2.986119 3.271966 2.118560 6.955375 4.212924 7.565109 5.654497 7.009331 1.092409 5.268590 5.442542 9.064587 7.673909 5.461201 3.519457 7.762046 1.781141 0.000000 6.027615 9.525434 9.348448 9.182075 2.826870 7.491805 5.320050 5.321194 4.239014 3.191430 5.738629 4.607888 2.929105 3.189569 2.120512 6.991365 4.185443 7.285453 5.075875 6.451140 1.092006 5.981234 5.580461 8.760018 7.875304 4.584539 3.520091 7.009090 1.783336 1.759837 0.000000 2.344196 7.332069 6.789101 8.104911 4.083728 2.889315 2.915527 6.425811 7.291340 7.151992 3.793520 4.551269 5.466402 4.484397 6.162152 4.604392 6.279259 5.869826 5.831876 6.396210 6.303899 1.091257 8.267828 6.930588 4.520072 6.575303 8.004847 7.445169 7.247669 5.528986 6.500671 0.000000 2.364239 6.982953 6.314096 7.309528 2.442621 3.558738 2.853947 5.635000 6.373097 6.140539 3.020583 3.308443 4.272522 3.075250 4.986071 4.060579 5.326254 5.069656 4.501887 5.257850 5.043913 1.088705 7.559440 6.319458 4.386524 5.098183 7.007515 6.247779 6.073424 4.413789 5.024876 1.802830 0.000000 2.363809 6.094339 5.201015 6.637128 3.954149 2.848172 3.566415 6.322161 7.553419 7.568540 3.002132 3.881720 5.554066 4.295437 6.504878 3.455559 6.345432 4.575144 4.906293 5.199171 6.754127 1.089793 8.636285 5.507879 3.387119 5.748334 8.501061 6.183969 7.802782 6.181748 6.708150 1.799319 1.802987 0.000000 7.547803 9.578793 10.649926 9.866333 6.647012 8.427380 6.420614 3.898000 2.087532 2.702877 7.218005 6.392638 4.329492 5.736168 3.980024 8.135428 3.370945 8.308855 6.623352 7.614654 5.126563 8.760669 1.090053 9.526420 8.879140 6.267050 2.557685 8.024541 4.996828 5.805254 5.797684 9.187699 8.396392 9.568411 0.000000 6.614885 8.032553 9.299818 8.504395 6.377099 7.296708 5.672243 2.642729 2.061595 3.326110 6.163643 5.531805 4.047244 5.271073 4.289830 6.886461 2.691299 7.031243 5.715278 6.491757 5.696203 8.056409 1.087757 8.130266 7.560095 5.567821 3.690490 6.920502 5.890403 6.257140 6.290215 8.546926 7.867519 8.758992 1.774400 0.000000 6.411208 8.967542 10.074588 9.606272 6.211422 7.143317 5.179978 3.381699 2.109366 2.818509 6.426312 5.894501 4.000258 5.292903 3.873905 7.377924 3.006207 7.816671 6.442151 7.398153 5.101211 7.726135 1.092932 9.040408 7.965125 6.368320 3.038638 8.006211 5.161546 5.470810 5.939979 8.015878 7.522858 8.586293 1.788561 1.783847 0.000000 C14H13F3N2O4S 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 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3758,2.279,.8318;-4.4494,-1.3429,1.2057;-5.0439,-.1869,-.5326;-4.5374,-2.2898,-.7493;1.48,1.29,-1.9452;-1.3431,2.6176,1.8977;1.0367,2.0811,1.2224;1.3346,-1.6581,1.2809;3.5959,-1.7447,.794;4.4433,-1.0194,-.0203;-.9523,.7667,.0265;-.0925,-.0084,-.7615;2.3988,-.3394,-.5054;1.3265,.3913,-1.1079;3.7599,-.22,-.8342;-2.2737,.3975,.2412;2.3011,-1.2874,.5925;-2.7511,-.7701,-.351;-.5921,-1.1788,-1.3313;-1.9164,-1.5589,-1.1371;4.4369,.5832,-1.8812;-.4622,3.5424,-.4336;4.1078,-2.34,2.0187;-4.1846,-1.1531,-.1136;-2.9177,1.0045,.8652;.0634,-1.7985,-1.931;5.4183,-1.2884,-.0994;-2.2882,-2.4674,-1.5921;5.5048,.3623,-1.9097;4.2929,1.6474,-1.681;3.9937,.3726,-2.8568;-.1386,4.4719,.0379;.2041,3.2512,-1.2438;-1.4974,3.6101,-.7675;4.9742,-2.9591,1.7856;3.321,-2.9684,2.4302;4.3824,-1.5693,2.7434; 0.3459340 0.1394071 0.1208979 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.60D-06 NBF= 614 NBsUse= 610 1.00D-06 EigRej= 9.33D-07 NBFU= 610 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= 632 632 632 632 632 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1649.83518622001 -1649.83518622018 -0.000000000174 -1649.83518622 2 1.644698158506e+03 -8.642667066651e+03 2.969392374644e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323794799 LenY= 11323387117 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11454 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= 780000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.81D-14 1.00D-09 XBig12= 2.60D+02 4.88D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.81D-14 1.00D-09 XBig12= 5.35D+01 1.13D+00. 111 vectors produced by pass 2 Test12= 4.81D-14 1.00D-09 XBig12= 4.43D-01 6.66D-02. 111 vectors produced by pass 3 Test12= 4.81D-14 1.00D-09 XBig12= 2.39D-03 3.26D-03. 111 vectors produced by pass 4 Test12= 4.81D-14 1.00D-09 XBig12= 8.39D-06 1.81D-04. 103 vectors produced by pass 5 Test12= 4.81D-14 1.00D-09 XBig12= 1.67D-08 8.18D-06. 57 vectors produced by pass 6 Test12= 4.81D-14 1.00D-09 XBig12= 2.55D-11 4.59D-07. 4 vectors produced by pass 7 Test12= 4.81D-14 1.00D-09 XBig12= 3.86D-14 2.54D-08. 1 vectors produced by pass 8 Test12= 4.81D-14 1.00D-09 XBig12= 5.80D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 720 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.377 1.920 298.039 -9.511 -14.533 270.861 370.024 -0.880 312.184 -14.805 -12.374 288.784 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT35794.600S 2023-04-25T22:00:52.000 -89.06937 -24.72787 -24.72331 -24.72321 -19.13552 -19.13538 -19.12393 -19.10037 -14.41314 -14.39795 -10.44377 -10.28613 -10.28425 -10.25810 -10.23614 -10.22505 -10.22328 -10.21733 -10.20950 -10.20851 -10.20635 -10.20316 -10.18665 -10.18029 -8.13386 -6.09677 -6.09563 -6.09447 -1.33036 -1.24441 -1.23916 -1.12712 -1.09343 -1.05491 -1.02727 -1.02248 -0.90659 -0.88845 -0.82937 -0.81742 -0.80279 -0.77492 -0.75978 -0.73930 -0.70834 -0.68235 -0.66920 -0.65066 -0.62719 -0.60897 -0.60481 -0.60224 -0.58071 -0.57667 -0.55984 -0.51861 -0.51234 -0.50750 -0.50071 -0.49886 -0.48820 -0.48684 -0.48629 -0.48072 -0.46653 -0.46323 -0.45314 -0.45079 -0.44598 -0.44457 -0.44100 -0.43661 -0.43524 -0.42962 -0.42814 -0.41087 -0.40689 -0.40647 -0.40266 -0.39987 -0.39116 -0.38606 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2.60530 2.61395 2.63553 2.64875 2.65828 2.67644 2.69448 2.70801 2.71444 2.72366 2.74254 2.77030 2.77888 2.78208 2.79365 2.80052 2.82247 2.83190 2.83222 2.84215 2.85254 2.85656 2.86358 2.87748 2.89439 2.90182 2.90928 2.91412 2.92953 2.93356 2.93753 2.94749 2.95182 2.95475 2.96239 2.97523 2.99141 2.99661 3.01607 3.02903 3.03240 3.05149 3.06522 3.08369 3.09478 3.12822 3.16130 3.18275 3.20255 3.20971 3.25174 3.30934 3.33284 3.34045 3.35453 3.37388 3.39325 3.41655 3.44696 3.47391 3.48677 3.51939 3.53732 3.56706 3.57154 3.60518 3.62938 3.65270 3.70103 3.73532 3.73881 3.74081 3.75657 3.75702 3.75916 3.76244 3.76729 3.78462 3.79302 3.80425 3.81349 3.84610 3.86137 3.88390 3.89442 3.92429 3.93124 3.95708 3.99221 4.01608 4.08465 4.11589 4.15116 4.15313 4.19328 4.22548 4.26310 4.30471 4.46750 4.70213 4.83908 4.85275 4.88885 4.92653 5.02082 5.03638 5.04263 5.08219 5.09741 5.12058 5.14763 5.19838 5.26833 5.28791 5.30018 5.40707 5.76272 5.84983 6.30539 6.34201 6.35888 6.37059 6.37885 6.43117 6.48000 6.70045 6.75214 8.18308 17.34974 17.43391 17.52907 23.47812 23.60926 23.74307 23.86517 23.91532 23.91878 23.92995 23.93560 23.95684 23.97655 24.03396 24.06836 24.08559 24.16432 35.49355 35.57623 49.87647 49.92399 50.02031 50.05538 66.73534 66.76180 66.82094 189.30739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S F F F O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.622070 -0.091866 -0.092115 -0.153163 -0.350316 -0.246556 -0.255440 -0.501359 0.102587 -0.234549 -0.050723 0.848104 0.627477 -0.756396 0.245197 -0.208925 -0.195308 -0.779961 -0.230341 -0.744682 -0.762663 -0.641903 -0.297793 1.215948 0.211115 0.181474 0.421493 0.187629 0.182205 0.208560 0.202754 0.264970 0.254944 0.248838 0.188175 0.192058 0.188462 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F F F O O O O N N C C C C C C C C C C C C C C 0.622070 -0.091866 -0.092115 -0.153163 -0.350316 -0.246556 -0.255440 -0.501359 0.102587 0.186945 -0.050723 0.848104 0.627477 -0.756396 0.245197 0.002190 -0.195308 -0.779961 -0.048867 -0.557052 -0.169144 0.126849 0.270902 1.215948 0.00000 4.96021410e+00 -1.35390103e+00 -2.70992308e+00 3.54376640e+02 1.91988875e+00 2.98038750e+02 -9.51146871e+00 -1.45325774e+01 2.70860993e+02 -10.1256 -0.0006 -0.0004 0.0009 4.6218 8.7027 20.0141 25.6029 31.1755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9878 25.5523 30.9713 37.1600 47.6126 81.8978 100.3259 105.3943 114.9937 118.5662 129.3596 138.3969 155.2327 176.3214 188.8969 194.9415 229.7282 241.9326 245.4774 267.1052 270.5387 309.3804 314.5250 327.2734 341.9610 378.1899 398.1140 407.5792 416.4630 450.3628 459.5810 482.0798 500.3932 521.5498 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Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H13F3N2O4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.2210095999998 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oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/pyrasulfotole/gaussian/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrasulfotole CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 614 A 614 982 638 93 93 2378.7704108751 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438483756 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.463771 0.000000 5.452833 2.170560 0.000000 6.379084 2.173990 2.173831 0.000000 3.483353 7.212431 6.836544 7.103159 0.000000 1.478738 5.080748 5.240934 6.425945 4.949833 0.000000 1.478782 6.466943 6.722869 7.352719 3.294898 2.531266 0.000000 4.315924 5.793065 6.792458 6.245065 4.372630 5.082500 3.751413 0.000000 5.653818 8.065865 8.878741 8.296342 4.603188 6.681469 4.622739 2.314779 0.000000 5.901600 8.982663 9.537386 9.099345 4.221299 7.098555 4.771006 3.430042 1.381017 0.000000 1.807766 4.250973 4.238241 4.774580 3.174550 2.660880 2.667225 3.561286 5.251894 5.683745 0.000000 2.801961 4.963236 4.959880 4.996206 2.357939 3.941012 3.094675 2.988192 4.363314 4.705833 1.400346 0.000000 4.042541 7.129716 7.444253 7.209298 2.360490 5.340490 3.271012 2.462185 2.257536 2.208580 3.568771 2.526169 0.000000 3.197352 6.459196 6.422344 6.457706 1.237858 4.595279 2.893020 3.147430 3.651036 3.589934 2.573028 1.514334 1.430649 0.000000 5.111174 8.533167 8.808980 8.551966 2.951616 6.446410 4.115902 3.524744 2.236653 1.329861 4.890722 3.858867 1.405338 2.523916 0.000000 2.736962 2.948422 2.934941 3.650607 4.434817 2.922151 3.841360 4.280947 6.272764 6.869845 1.388708 2.434748 4.788830 3.844663 6.159744 0.000000 4.465686 6.778598 7.511737 7.040660 3.709061 5.498509 3.652723 1.243204 1.387834 2.244134 3.889052 3.032937 1.453856 2.580594 2.302769 4.887965 0.000000 4.042033 2.373951 2.372738 2.378864 4.968725 4.302981 4.995201 4.488224 6.522661 7.206299 2.395779 2.795873 5.170157 4.306782 6.552022 1.393517 5.165553 0.000000 4.084380 4.619724 4.630298 4.139809 3.281156 5.040184 4.449892 3.281077 4.730401 5.205736 2.399629 1.394339 3.214383 2.489255 4.484033 2.790220 3.476188 2.406070 0.000000 4.580334 3.457168 3.468313 2.748551 4.506080 5.194452 5.247612 4.052815 5.843684 6.479461 2.773388 2.423138 4.528414 3.784198 5.839866 2.419743 4.566472 1.391793 1.391285 0.000000 5.779037 9.602345 9.607096 9.490673 3.040804 7.199106 4.841214 4.964487 3.644551 2.455837 5.719803 4.703063 2.626344 3.210832 1.483089 7.040677 3.765563 7.472610 5.357064 6.745788 0.000000 1.790236 6.515529 5.908444 7.121940 3.336304 2.658241 2.669221 5.763079 6.777108 6.711588 2.856012 3.585089 4.822775 3.685589 5.669452 3.691526 5.658321 4.883033 4.807628 5.351020 5.903705 0.000000 6.545718 8.653412 9.741571 9.077667 5.982865 7.369220 5.441672 2.949627 1.454788 2.452377 6.263024 5.550548 3.646171 4.997169 3.571364 7.167860 2.531026 7.424598 5.887314 6.845445 4.884915 7.842333 0.000000 5.213424 1.358955 1.359146 1.349352 6.435171 5.131994 6.285398 5.714975 7.855564 8.629429 3.761991 4.298289 6.645020 5.809086 8.031474 2.486275 6.525455 1.502632 3.793300 2.521365 8.970428 6.000525 8.644060 0.000000 2.843765 2.823531 2.809587 4.010247 5.226869 2.479456 4.113861 5.034243 7.070361 7.685345 2.150060 3.413784 5.652391 4.720374 6.998394 1.082801 5.706444 2.157751 3.872925 3.403371 7.861924 3.762677 7.866001 2.686617 0.000000 4.944855 5.514750 5.535106 4.775529 3.397890 6.011610 5.093357 3.457144 4.461682 4.841556 3.382825 2.143918 3.100789 2.658578 4.166307 3.873409 3.411234 3.387589 1.083249 2.146444 4.980132 5.571730 5.678942 4.665341 4.956058 0.000000 6.867605 9.953770 10.528865 10.026978 5.056127 8.059880 5.683202 4.326484 2.080242 1.014474 6.695027 5.696059 3.191037 4.536653 2.105127 7.881960 3.192979 8.189645 6.136323 7.412595 2.764146 7.617647 2.703641 9.603821 8.699192 5.682329 0.000000 5.662180 3.709869 3.730527 2.408512 5.333089 6.239312 6.297976 4.693992 6.390460 7.062555 3.855290 3.399605 5.260847 4.633808 6.496454 3.401289 5.217918 2.153001 2.145887 1.081909 7.390240 6.387028 7.345951 2.740406 4.299791 2.468270 7.937708 0.000000 6.765355 10.568808 10.652331 10.451110 4.130415 8.153303 5.720860 5.626041 3.923409 2.570137 6.753246 5.725839 3.480174 4.254654 2.130820 8.070490 4.386993 8.477709 6.315236 7.704620 1.090883 6.920773 4.968529 9.970270 8.891041 5.854710 2.451387 8.296869 0.000000 5.339382 9.680021 9.584281 9.713055 2.847731 6.746311 4.384141 5.333877 4.256469 3.145201 5.585975 4.776883 2.986119 3.271966 2.118560 6.955375 4.212924 7.565109 5.654497 7.009331 1.092409 5.268590 5.442542 9.064587 7.673909 5.461201 3.519457 7.762046 1.781141 0.000000 6.027615 9.525434 9.348448 9.182075 2.826870 7.491805 5.320050 5.321194 4.239014 3.191430 5.738629 4.607888 2.929105 3.189569 2.120512 6.991365 4.185443 7.285453 5.075875 6.451140 1.092006 5.981234 5.580461 8.760018 7.875304 4.584539 3.520091 7.009090 1.783336 1.759837 0.000000 2.344196 7.332069 6.789101 8.104911 4.083728 2.889315 2.915527 6.425811 7.291340 7.151992 3.793520 4.551269 5.466402 4.484397 6.162152 4.604392 6.279259 5.869826 5.831876 6.396210 6.303899 1.091257 8.267828 6.930588 4.520072 6.575303 8.004847 7.445169 7.247669 5.528986 6.500671 0.000000 2.364239 6.982953 6.314096 7.309528 2.442621 3.558738 2.853947 5.635000 6.373097 6.140539 3.020583 3.308443 4.272522 3.075250 4.986071 4.060579 5.326254 5.069656 4.501887 5.257850 5.043913 1.088705 7.559440 6.319458 4.386524 5.098183 7.007515 6.247779 6.073424 4.413789 5.024876 1.802830 0.000000 2.363809 6.094339 5.201015 6.637128 3.954149 2.848172 3.566415 6.322161 7.553419 7.568540 3.002132 3.881720 5.554066 4.295437 6.504878 3.455559 6.345432 4.575144 4.906293 5.199171 6.754127 1.089793 8.636285 5.507879 3.387119 5.748334 8.501061 6.183969 7.802782 6.181748 6.708150 1.799319 1.802987 0.000000 7.547803 9.578793 10.649926 9.866333 6.647012 8.427380 6.420614 3.898000 2.087532 2.702877 7.218005 6.392638 4.329492 5.736168 3.980024 8.135428 3.370945 8.308855 6.623352 7.614654 5.126563 8.760669 1.090053 9.526420 8.879140 6.267050 2.557685 8.024541 4.996828 5.805254 5.797684 9.187699 8.396392 9.568411 0.000000 6.614885 8.032553 9.299818 8.504395 6.377099 7.296708 5.672243 2.642729 2.061595 3.326110 6.163643 5.531805 4.047244 5.271073 4.289830 6.886461 2.691299 7.031243 5.715278 6.491757 5.696203 8.056409 1.087757 8.130266 7.560095 5.567821 3.690490 6.920502 5.890403 6.257140 6.290215 8.546926 7.867519 8.758992 1.774400 0.000000 6.411208 8.967542 10.074588 9.606272 6.211422 7.143317 5.179978 3.381699 2.109366 2.818509 6.426312 5.894501 4.000258 5.292903 3.873905 7.377924 3.006207 7.816671 6.442151 7.398153 5.101211 7.726135 1.092932 9.040408 7.965125 6.368320 3.038638 8.006211 5.161546 5.470810 5.939979 8.015878 7.522858 8.586293 1.788561 1.783847 0.000000 C14H13F3N2O4S 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 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3758,2.279,.8318;-4.4494,-1.3429,1.2057;-5.0439,-.1869,-.5326;-4.5374,-2.2898,-.7493;1.48,1.29,-1.9452;-1.3431,2.6176,1.8977;1.0367,2.0811,1.2224;1.3346,-1.6581,1.2809;3.5959,-1.7447,.794;4.4433,-1.0194,-.0203;-.9523,.7667,.0265;-.0925,-.0084,-.7615;2.3988,-.3394,-.5054;1.3265,.3913,-1.1079;3.7599,-.22,-.8342;-2.2737,.3975,.2412;2.3011,-1.2874,.5925;-2.7511,-.7701,-.351;-.5921,-1.1788,-1.3313;-1.9164,-1.5589,-1.1371;4.4369,.5832,-1.8812;-.4622,3.5424,-.4336;4.1078,-2.34,2.0187;-4.1846,-1.1531,-.1136;-2.9177,1.0045,.8652;.0634,-1.7985,-1.931;5.4183,-1.2884,-.0994;-2.2882,-2.4674,-1.5921;5.5048,.3623,-1.9097;4.2929,1.6474,-1.681;3.9937,.3726,-2.8568;-.1386,4.4719,.0379;.2041,3.2512,-1.2438;-1.4974,3.6101,-.7675;4.9742,-2.9591,1.7856;3.321,-2.9684,2.4302;4.3824,-1.5693,2.7434; 0.3459340 0.1394071 0.1208979 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.60D-06 NBF= 614 NBsUse= 610 1.00D-06 EigRej= 9.33D-07 NBFU= 610 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= 632 632 632 632 632 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1649.83518622012 -1649.83518622 1 1.644698158551e+03 -8.642667066803e+03 2.969392374752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323794799 LenY= 11323387117 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. PT311S 2023-04-25T22:01:33.000 -89.06937 -24.72787 -24.72331 -24.72321 -19.13552 -19.13538 -19.12393 -19.10037 -14.41314 -14.39795 -10.44377 -10.28613 -10.28425 -10.25810 -10.23614 -10.22505 -10.22328 -10.21733 -10.20950 -10.20851 -10.20635 -10.20316 -10.18665 -10.18029 -8.13386 -6.09677 -6.09563 -6.09447 -1.33036 -1.24441 -1.23916 -1.12712 -1.09343 -1.05491 -1.02727 -1.02248 -0.90659 -0.88845 -0.82937 -0.81742 -0.80279 -0.77492 -0.75978 -0.73930 -0.70834 -0.68235 -0.66920 -0.65066 -0.62719 -0.60897 -0.60481 -0.60224 -0.58071 -0.57667 -0.55984 -0.51861 -0.51234 -0.50750 -0.50071 -0.49886 -0.48820 -0.48684 -0.48629 -0.48072 -0.46653 -0.46323 -0.45314 -0.45079 -0.44598 -0.44457 -0.44100 -0.43661 -0.43524 -0.42962 -0.42814 -0.41087 -0.40689 -0.40647 -0.40266 -0.39987 -0.39116 -0.38606 -0.37439 -0.35858 -0.34500 -0.32668 -0.31787 -0.30316 -0.29314 -0.28148 -0.27642 -0.27170 -0.24068 -0.07139 -0.05891 -0.04858 -0.01168 0.00047 0.01150 0.01724 0.02211 0.02916 0.03120 0.03408 0.03849 0.04121 0.04543 0.04778 0.05084 0.05318 0.05438 0.05883 0.06174 0.06773 0.07212 0.07482 0.07733 0.07951 0.08240 0.08687 0.08866 0.09100 0.09540 0.10078 0.10120 0.10781 0.10868 0.11343 0.12004 0.12380 0.12512 0.12866 0.13363 0.13501 0.13651 0.14053 0.14437 0.14529 0.15026 0.15412 0.16038 0.16259 0.16496 0.16877 0.17218 0.17618 0.17896 0.18021 0.18143 0.18557 0.18956 0.18974 0.19471 0.19917 0.20106 0.20350 0.20525 0.20850 0.21406 0.21720 0.22059 0.22411 0.22949 0.23111 0.23467 0.23726 0.23843 0.24526 0.24868 0.25007 0.25150 0.25471 0.26040 0.26400 0.26631 0.26786 0.27220 0.27463 0.28090 0.28536 0.28894 0.28992 0.29254 0.29883 0.29995 0.30366 0.30549 0.31111 0.31431 0.31785 0.32269 0.32604 0.33286 0.33322 0.33591 0.34052 0.34424 0.34908 0.35174 0.35454 0.35725 0.35999 0.36638 0.36805 0.37283 0.37739 0.37781 0.38295 0.38982 0.39123 0.39422 0.40307 0.40450 0.40976 0.41316 0.41491 0.42004 0.42448 0.43016 0.43189 0.43775 0.44384 0.44953 0.45504 0.46067 0.48055 0.48487 0.48594 0.48960 0.49841 0.50246 0.51177 0.51898 0.52224 0.53340 0.54086 0.54817 0.55198 0.55496 0.56555 0.57165 0.57811 0.58116 0.59296 0.60500 0.61299 0.61338 0.62041 0.62855 0.64024 0.64251 0.65759 0.65937 0.66516 0.67389 0.67543 0.68181 0.68548 0.69161 0.69652 0.69835 0.70219 0.70696 0.70913 0.71303 0.71736 0.72129 0.72783 0.74065 0.74504 0.75247 0.75902 0.76014 0.77125 0.78281 0.78406 0.79264 0.80081 0.81952 0.82527 0.83062 0.83620 0.83944 0.86372 0.87033 0.87687 0.88029 0.88788 0.89795 0.91083 0.91727 0.92346 0.93345 0.94058 0.94507 0.95802 0.96328 0.96955 0.98382 0.99072 1.00516 1.01788 1.02419 1.03373 1.04113 1.04940 1.05444 1.06372 1.06700 1.07386 1.07734 1.08921 1.09715 1.10832 1.11401 1.13276 1.14263 1.15686 1.16151 1.17640 1.18211 1.19153 1.20015 1.20766 1.22082 1.22133 1.23660 1.24772 1.25906 1.27128 1.28886 1.29349 1.30269 1.30990 1.31898 1.33715 1.34421 1.34968 1.37676 1.39011 1.39455 1.40259 1.41110 1.42322 1.42589 1.42833 1.43940 1.44456 1.45132 1.45321 1.47032 1.47140 1.47497 1.48065 1.49684 1.50075 1.50695 1.51390 1.51537 1.52509 1.53944 1.54734 1.55129 1.55840 1.56195 1.56756 1.57978 1.58517 1.58906 1.59630 1.60442 1.60942 1.61986 1.64044 1.64386 1.65931 1.66097 1.67310 1.68705 1.69191 1.69692 1.70345 1.71155 1.73627 1.74435 1.74989 1.75716 1.76476 1.77384 1.78386 1.79182 1.79884 1.81070 1.81367 1.83606 1.84111 1.86410 1.86672 1.87363 1.89779 1.90359 1.91683 1.92631 1.93054 1.94251 1.95155 1.95780 1.96725 1.97573 1.98746 1.99038 1.99987 2.00994 2.02321 2.03534 2.05007 2.05312 2.05925 2.07295 2.08273 2.10558 2.11571 2.11989 2.13896 2.14908 2.16278 2.18302 2.20064 2.21017 2.22043 2.22729 2.25826 2.27550 2.27962 2.29819 2.33730 2.36856 2.38392 2.39084 2.40632 2.43783 2.45775 2.47078 2.47824 2.48752 2.49835 2.52276 2.52559 2.52850 2.53669 2.56761 2.57287 2.57808 2.59058 2.60104 2.60530 2.61395 2.63553 2.64875 2.65828 2.67644 2.69448 2.70801 2.71444 2.72366 2.74254 2.77030 2.77888 2.78208 2.79365 2.80052 2.82247 2.83190 2.83222 2.84215 2.85254 2.85656 2.86358 2.87748 2.89439 2.90182 2.90928 2.91412 2.92953 2.93356 2.93753 2.94749 2.95182 2.95475 2.96239 2.97523 2.99141 2.99661 3.01607 3.02903 3.03240 3.05149 3.06522 3.08369 3.09478 3.12822 3.16130 3.18275 3.20255 3.20971 3.25174 3.30934 3.33284 3.34045 3.35453 3.37388 3.39325 3.41655 3.44696 3.47391 3.48677 3.51939 3.53732 3.56706 3.57154 3.60518 3.62938 3.65270 3.70103 3.73532 3.73881 3.74081 3.75657 3.75702 3.75916 3.76244 3.76729 3.78462 3.79302 3.80425 3.81349 3.84610 3.86137 3.88390 3.89442 3.92429 3.93124 3.95708 3.99221 4.01608 4.08465 4.11589 4.15116 4.15313 4.19328 4.22548 4.26310 4.30471 4.46750 4.70213 4.83908 4.85275 4.88885 4.92653 5.02082 5.03638 5.04263 5.08219 5.09741 5.12058 5.14763 5.19838 5.26833 5.28791 5.30018 5.40707 5.76272 5.84983 6.30539 6.34201 6.35888 6.37059 6.37885 6.43117 6.48000 6.70045 6.75214 8.18308 17.34974 17.43391 17.52907 23.47812 23.60926 23.74307 23.86517 23.91532 23.91878 23.92995 23.93560 23.95684 23.97655 24.03396 24.06836 24.08559 24.16432 35.49355 35.57623 49.87647 49.92399 50.02031 50.05538 66.73534 66.76180 66.82094 189.30739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S F F F O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.622070 -0.091866 -0.092115 -0.153163 -0.350316 -0.246556 -0.255440 -0.501359 0.102587 -0.234549 -0.050723 0.848104 0.627477 -0.756396 0.245197 -0.208925 -0.195308 -0.779961 -0.230341 -0.744682 -0.762663 -0.641903 -0.297793 1.215948 0.211115 0.181474 0.421493 0.187629 0.182205 0.208560 0.202754 0.264970 0.254944 0.248838 0.188175 0.192058 0.188462 -0.00000 12.6076 -3.4413 -6.8879 14.7729 -89.1720 -135.8828 -155.7459 -22.7004 5.4212 -6.1707 37.7616 -8.9492 -28.8124 -22.7004 5.4212 -6.1707 420.7848 19.6507 -3.2551 10.5784 -87.0783 -5.1841 13.5604 -49.0327 -33.5483 -11.5882 -5624.8862 -2294.2717 -1303.7772 -517.7460 -21.7553 -16.0414 -97.4003 59.0092 -27.7598 -1502.1645 -1310.2575 -685.0727 -113.1839 103.7029 -6.5095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-04-25T00:00:00.000 0 Wavefunction pyrasulfotole CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1649.8351862 RMSD=3.989e-09 Dipole=-4.9298756,1.5759132,-2.6444808 Quadrupole=23.8601958,-1.8598324,-22.0003634,-20.2464153,-3.7274737,3.9493743 PG=C01 [X(C14H13F3N2O4S1)] 0 0.1492453958 -2.2726331532 1.0878766179 0 4.5804655828 0.9181643811 0.8984115447 0 4.9665448402 -0.4713088381 -0.7238203134 0 4.6639584547 1.6385374053 -1.1510580468 0 -1.736143796 -1.3922937913 -1.7056975627 0 1.1304486438 -2.5969402432 2.1455781905 0 -1.2144475254 -1.886554334 1.5098725885 0 -1.1311353652 1.8482350541 1.1670766199 0 -3.3940386525 2.1211682622 0.7633736824 0 -4.3503623943 1.4074154101 0.0682401611 0 0.8334652321 -0.9232439452 0.0984279605 0 0.017139212 -0.1493613833 -0.7356496123 0 -2.4119364333 0.4679481262 -0.4193386229 0 -1.4505885004 -0.4314426254 -0.979394337 0 -3.7930753251 0.4588282827 -0.6788504835 0 2.1945174485 -0.6750573906 0.2186393823 0 -2.1637964926 1.5110435089 0.5625353545 0 2.7563006925 0.3665388263 -0.5171358681 0 0.6024906637 0.8949773747 -1.4504237478 0 1.9663656911 1.1515281994 -1.3519299145 0 -4.5997338119 -0.3745377954 -1.6031641028 0 0.0437457373 -3.6647659543 -0.0327396603 0 -3.7806172866 2.8932475323 1.9342108851 0 4.2312532151 0.6189509587 -0.3803696731 0 2.8049614443 -1.2771875881 0.879891943 0 -0.01699569 1.5135070773 -2.0884565981 0 -5.2960582845 1.7679179449 -0.0014405735 0 2.4041599143 1.962454727 -1.9187292806 0 -5.6400515794 -0.0464274116 -1.6136182979 0 -4.5536079088 -1.4208537182 -1.2925948691 0 -4.1877554269 -0.3162006406 -2.6127912293 0 -0.3474578958 -4.4997694698 0.5508449592 0 -0.6301142879 -3.3920902875 -0.8431955792 0 1.0485632422 -3.8762585657 -0.3977900084 0 -4.5910195764 3.5721846311 1.668678338 0 -2.9147333548 3.4750512988 2.2423739099 0 -4.0942459434 2.2367432187 2.7497718933 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H13F3N2O4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1492,-2.2726,1.0879;4.5805,.9182,.8984;4.9665,-.4713,-.7238;4.664,1.6385,-1.1511;-1.7361,-1.3923,-1.7057;1.1304,-2.5969,2.1456;-1.2144,-1.8866,1.5099;-1.1311,1.8482,1.1671;-3.394,2.1212,.7634;-4.3504,1.4074,.0682;.8335,-.9232,.0984;.0171,-.1494,-.7357;-2.4119,.4679,-.4193;-1.4506,-.4314,-.9794;-3.7931,.4588,-.6788;2.1945,-.6751,.2186;-2.1638,1.511,.5625;2.7563,.3665,-.5171;.6025,.895,-1.4504;1.9664,1.1515,-1.3519;-4.5997,-.3745,-1.6032;.0437,-3.6648,-.0327;-3.7806,2.8932,1.9342;4.2313,.619,-.3804;2.805,-1.2772,.8799;-.017,1.5135,-2.0885;-5.2961,1.7679,-.0014;2.4042,1.9625,-1.9187;-5.6401,-.0464,-1.6136;-4.5536,-1.4209,-1.2926;-4.1878,-.3162,-2.6128;-.3475,-4.4998,.5508;-.6301,-3.3921,-.8432;1.0486,-3.8763,-.3978;-4.591,3.5722,1.6687;-2.9147,3.4751,2.2424;-4.0942,2.2367,2.7498; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/pyrasulfotole/gaussian/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrasulfotole CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 614 A 614 982 638 93 93 2378.7704108751 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438483756 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.463771 0.000000 5.452833 2.170560 0.000000 6.379084 2.173990 2.173831 0.000000 3.483353 7.212431 6.836544 7.103159 0.000000 1.478738 5.080748 5.240934 6.425945 4.949833 0.000000 1.478782 6.466943 6.722869 7.352719 3.294898 2.531266 0.000000 4.315924 5.793065 6.792458 6.245065 4.372630 5.082500 3.751413 0.000000 5.653818 8.065865 8.878741 8.296342 4.603188 6.681469 4.622739 2.314779 0.000000 5.901600 8.982663 9.537386 9.099345 4.221299 7.098555 4.771006 3.430042 1.381017 0.000000 1.807766 4.250973 4.238241 4.774580 3.174550 2.660880 2.667225 3.561286 5.251894 5.683745 0.000000 2.801961 4.963236 4.959880 4.996206 2.357939 3.941012 3.094675 2.988192 4.363314 4.705833 1.400346 0.000000 4.042541 7.129716 7.444253 7.209298 2.360490 5.340490 3.271012 2.462185 2.257536 2.208580 3.568771 2.526169 0.000000 3.197352 6.459196 6.422344 6.457706 1.237858 4.595279 2.893020 3.147430 3.651036 3.589934 2.573028 1.514334 1.430649 0.000000 5.111174 8.533167 8.808980 8.551966 2.951616 6.446410 4.115902 3.524744 2.236653 1.329861 4.890722 3.858867 1.405338 2.523916 0.000000 2.736962 2.948422 2.934941 3.650607 4.434817 2.922151 3.841360 4.280947 6.272764 6.869845 1.388708 2.434748 4.788830 3.844663 6.159744 0.000000 4.465686 6.778598 7.511737 7.040660 3.709061 5.498509 3.652723 1.243204 1.387834 2.244134 3.889052 3.032937 1.453856 2.580594 2.302769 4.887965 0.000000 4.042033 2.373951 2.372738 2.378864 4.968725 4.302981 4.995201 4.488224 6.522661 7.206299 2.395779 2.795873 5.170157 4.306782 6.552022 1.393517 5.165553 0.000000 4.084380 4.619724 4.630298 4.139809 3.281156 5.040184 4.449892 3.281077 4.730401 5.205736 2.399629 1.394339 3.214383 2.489255 4.484033 2.790220 3.476188 2.406070 0.000000 4.580334 3.457168 3.468313 2.748551 4.506080 5.194452 5.247612 4.052815 5.843684 6.479461 2.773388 2.423138 4.528414 3.784198 5.839866 2.419743 4.566472 1.391793 1.391285 0.000000 5.779037 9.602345 9.607096 9.490673 3.040804 7.199106 4.841214 4.964487 3.644551 2.455837 5.719803 4.703063 2.626344 3.210832 1.483089 7.040677 3.765563 7.472610 5.357064 6.745788 0.000000 1.790236 6.515529 5.908444 7.121940 3.336304 2.658241 2.669221 5.763079 6.777108 6.711588 2.856012 3.585089 4.822775 3.685589 5.669452 3.691526 5.658321 4.883033 4.807628 5.351020 5.903705 0.000000 6.545718 8.653412 9.741571 9.077667 5.982865 7.369220 5.441672 2.949627 1.454788 2.452377 6.263024 5.550548 3.646171 4.997169 3.571364 7.167860 2.531026 7.424598 5.887314 6.845445 4.884915 7.842333 0.000000 5.213424 1.358955 1.359146 1.349352 6.435171 5.131994 6.285398 5.714975 7.855564 8.629429 3.761991 4.298289 6.645020 5.809086 8.031474 2.486275 6.525455 1.502632 3.793300 2.521365 8.970428 6.000525 8.644060 0.000000 2.843765 2.823531 2.809587 4.010247 5.226869 2.479456 4.113861 5.034243 7.070361 7.685345 2.150060 3.413784 5.652391 4.720374 6.998394 1.082801 5.706444 2.157751 3.872925 3.403371 7.861924 3.762677 7.866001 2.686617 0.000000 4.944855 5.514750 5.535106 4.775529 3.397890 6.011610 5.093357 3.457144 4.461682 4.841556 3.382825 2.143918 3.100789 2.658578 4.166307 3.873409 3.411234 3.387589 1.083249 2.146444 4.980132 5.571730 5.678942 4.665341 4.956058 0.000000 6.867605 9.953770 10.528865 10.026978 5.056127 8.059880 5.683202 4.326484 2.080242 1.014474 6.695027 5.696059 3.191037 4.536653 2.105127 7.881960 3.192979 8.189645 6.136323 7.412595 2.764146 7.617647 2.703641 9.603821 8.699192 5.682329 0.000000 5.662180 3.709869 3.730527 2.408512 5.333089 6.239312 6.297976 4.693992 6.390460 7.062555 3.855290 3.399605 5.260847 4.633808 6.496454 3.401289 5.217918 2.153001 2.145887 1.081909 7.390240 6.387028 7.345951 2.740406 4.299791 2.468270 7.937708 0.000000 6.765355 10.568808 10.652331 10.451110 4.130415 8.153303 5.720860 5.626041 3.923409 2.570137 6.753246 5.725839 3.480174 4.254654 2.130820 8.070490 4.386993 8.477709 6.315236 7.704620 1.090883 6.920773 4.968529 9.970270 8.891041 5.854710 2.451387 8.296869 0.000000 5.339382 9.680021 9.584281 9.713055 2.847731 6.746311 4.384141 5.333877 4.256469 3.145201 5.585975 4.776883 2.986119 3.271966 2.118560 6.955375 4.212924 7.565109 5.654497 7.009331 1.092409 5.268590 5.442542 9.064587 7.673909 5.461201 3.519457 7.762046 1.781141 0.000000 6.027615 9.525434 9.348448 9.182075 2.826870 7.491805 5.320050 5.321194 4.239014 3.191430 5.738629 4.607888 2.929105 3.189569 2.120512 6.991365 4.185443 7.285453 5.075875 6.451140 1.092006 5.981234 5.580461 8.760018 7.875304 4.584539 3.520091 7.009090 1.783336 1.759837 0.000000 2.344196 7.332069 6.789101 8.104911 4.083728 2.889315 2.915527 6.425811 7.291340 7.151992 3.793520 4.551269 5.466402 4.484397 6.162152 4.604392 6.279259 5.869826 5.831876 6.396210 6.303899 1.091257 8.267828 6.930588 4.520072 6.575303 8.004847 7.445169 7.247669 5.528986 6.500671 0.000000 2.364239 6.982953 6.314096 7.309528 2.442621 3.558738 2.853947 5.635000 6.373097 6.140539 3.020583 3.308443 4.272522 3.075250 4.986071 4.060579 5.326254 5.069656 4.501887 5.257850 5.043913 1.088705 7.559440 6.319458 4.386524 5.098183 7.007515 6.247779 6.073424 4.413789 5.024876 1.802830 0.000000 2.363809 6.094339 5.201015 6.637128 3.954149 2.848172 3.566415 6.322161 7.553419 7.568540 3.002132 3.881720 5.554066 4.295437 6.504878 3.455559 6.345432 4.575144 4.906293 5.199171 6.754127 1.089793 8.636285 5.507879 3.387119 5.748334 8.501061 6.183969 7.802782 6.181748 6.708150 1.799319 1.802987 0.000000 7.547803 9.578793 10.649926 9.866333 6.647012 8.427380 6.420614 3.898000 2.087532 2.702877 7.218005 6.392638 4.329492 5.736168 3.980024 8.135428 3.370945 8.308855 6.623352 7.614654 5.126563 8.760669 1.090053 9.526420 8.879140 6.267050 2.557685 8.024541 4.996828 5.805254 5.797684 9.187699 8.396392 9.568411 0.000000 6.614885 8.032553 9.299818 8.504395 6.377099 7.296708 5.672243 2.642729 2.061595 3.326110 6.163643 5.531805 4.047244 5.271073 4.289830 6.886461 2.691299 7.031243 5.715278 6.491757 5.696203 8.056409 1.087757 8.130266 7.560095 5.567821 3.690490 6.920502 5.890403 6.257140 6.290215 8.546926 7.867519 8.758992 1.774400 0.000000 6.411208 8.967542 10.074588 9.606272 6.211422 7.143317 5.179978 3.381699 2.109366 2.818509 6.426312 5.894501 4.000258 5.292903 3.873905 7.377924 3.006207 7.816671 6.442151 7.398153 5.101211 7.726135 1.092932 9.040408 7.965125 6.368320 3.038638 8.006211 5.161546 5.470810 5.939979 8.015878 7.522858 8.586293 1.788561 1.783847 0.000000 C14H13F3N2O4S 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 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3758,2.279,.8318;-4.4494,-1.3429,1.2057;-5.0439,-.1869,-.5326;-4.5374,-2.2898,-.7493;1.48,1.29,-1.9452;-1.3431,2.6176,1.8977;1.0367,2.0811,1.2224;1.3346,-1.6581,1.2809;3.5959,-1.7447,.794;4.4433,-1.0194,-.0203;-.9523,.7667,.0265;-.0925,-.0084,-.7615;2.3988,-.3394,-.5054;1.3265,.3913,-1.1079;3.7599,-.22,-.8342;-2.2737,.3975,.2412;2.3011,-1.2874,.5925;-2.7511,-.7701,-.351;-.5921,-1.1788,-1.3313;-1.9164,-1.5589,-1.1371;4.4369,.5832,-1.8812;-.4622,3.5424,-.4336;4.1078,-2.34,2.0187;-4.1846,-1.1531,-.1136;-2.9177,1.0045,.8652;.0634,-1.7985,-1.931;5.4183,-1.2884,-.0994;-2.2882,-2.4674,-1.5921;5.5048,.3623,-1.9097;4.2929,1.6474,-1.681;3.9937,.3726,-2.8568;-.1386,4.4719,.0379;.2041,3.2512,-1.2438;-1.4974,3.6101,-.7675;4.9742,-2.9591,1.7856;3.321,-2.9684,2.4302;4.3824,-1.5693,2.7434; 0.3459340 0.1394071 0.1208979 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 614 RedAO= T EigKep= 1.60D-06 NBF= 614 NBsUse= 610 1.00D-06 EigRej= 9.33D-07 NBFU= 610 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= 632 632 632 632 632 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1649.83518622013 -1649.83518622 1 1.644698158550e+03 -8.642667066803e+03 2.969392374752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323794799 LenY= 11323387117 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9552 313.47 0.0687 0.000 93 94 0.69769 -1649.68983543 2 Singlet-A 4.2094 294.54 0.0021 0.000 88 94 -0.12258 91 94 0.56849 91 95 0.24416 91 96 0.16216 92 94 0.16085 93 95 0.16361 3 Singlet-A 4.2838 289.43 0.0614 0.000 91 94 -0.18046 93 95 0.67409 4 Singlet-A 4.5704 271.28 0.0258 0.000 92 94 0.18040 93 96 0.66958 5 Singlet-A 4.7314 262.05 0.0169 0.000 90 94 0.27517 91 95 -0.11540 91 96 -0.13135 92 94 0.57432 93 96 -0.16976 6 Singlet-A 4.9392 251.02 0.0683 0.000 90 94 0.42858 91 94 -0.21281 91 95 0.43419 92 94 -0.14332 92 95 0.11508 7 Singlet-A 4.9719 249.37 0.0039 0.000 89 94 -0.28269 89 96 0.11236 90 94 0.23093 90 95 0.21072 91 94 0.11655 91 95 -0.29499 92 94 -0.17905 92 95 0.38841 8 Singlet-A 5.0595 245.05 0.1205 0.000 89 94 0.19114 90 94 0.39399 90 95 -0.17541 91 94 0.16533 91 95 -0.28346 92 94 -0.17604 92 95 -0.31918 9 Singlet-A 5.2037 238.26 0.0786 0.000 88 94 -0.12735 88 95 0.10429 89 94 0.40800 91 96 -0.32148 92 95 0.41047 10 Singlet-A 5.3354 232.38 0.0065 0.000 88 94 -0.15339 89 94 0.22089 90 95 0.27225 90 96 0.19800 91 95 -0.15416 91 96 0.29228 92 96 0.39989 PT13225.800S 2023-04-25T22:29:11.000 -89.06937 -24.72787 -24.72331 -24.72321 -19.13552 -19.13538 -19.12393 -19.10037 -14.41314 -14.39795 -10.44377 -10.28613 -10.28425 -10.25810 -10.23614 -10.22505 -10.22328 -10.21733 -10.20950 -10.20851 -10.20635 -10.20316 -10.18665 -10.18029 -8.13386 -6.09677 -6.09563 -6.09447 -1.33036 -1.24441 -1.23916 -1.12712 -1.09343 -1.05491 -1.02727 -1.02248 -0.90659 -0.88845 -0.82937 -0.81742 -0.80279 -0.77492 -0.75978 -0.73930 -0.70834 -0.68235 -0.66920 -0.65066 -0.62719 -0.60897 -0.60481 -0.60224 -0.58071 -0.57667 -0.55984 -0.51861 -0.51234 -0.50750 -0.50071 -0.49886 -0.48820 -0.48684 -0.48629 -0.48072 -0.46653 -0.46323 -0.45314 -0.45079 -0.44598 -0.44457 -0.44100 -0.43661 -0.43524 -0.42962 -0.42814 -0.41087 -0.40689 -0.40647 -0.40266 -0.39987 -0.39116 -0.38606 -0.37439 -0.35858 -0.34500 -0.32668 -0.31787 -0.30316 -0.29314 -0.28148 -0.27642 -0.27170 -0.24068 -0.07139 -0.05891 -0.04858 -0.01168 0.00047 0.01150 0.01724 0.02211 0.02916 0.03120 0.03408 0.03849 0.04121 0.04543 0.04778 0.05084 0.05318 0.05438 0.05883 0.06174 0.06773 0.07212 0.07482 0.07733 0.07951 0.08240 0.08687 0.08866 0.09100 0.09540 0.10078 0.10120 0.10781 0.10868 0.11343 0.12004 0.12380 0.12512 0.12866 0.13363 0.13501 0.13651 0.14053 0.14437 0.14529 0.15026 0.15412 0.16038 0.16259 0.16496 0.16877 0.17218 0.17618 0.17896 0.18021 0.18143 0.18557 0.18956 0.18974 0.19471 0.19917 0.20106 0.20350 0.20525 0.20850 0.21406 0.21720 0.22059 0.22411 0.22949 0.23111 0.23467 0.23726 0.23843 0.24526 0.24868 0.25007 0.25150 0.25471 0.26040 0.26400 0.26631 0.26786 0.27220 0.27463 0.28090 0.28536 0.28894 0.28992 0.29254 0.29883 0.29995 0.30366 0.30549 0.31111 0.31431 0.31785 0.32269 0.32604 0.33286 0.33322 0.33591 0.34052 0.34424 0.34908 0.35174 0.35454 0.35725 0.35999 0.36638 0.36805 0.37283 0.37739 0.37781 0.38295 0.38982 0.39123 0.39422 0.40307 0.40450 0.40976 0.41316 0.41491 0.42004 0.42448 0.43016 0.43189 0.43775 0.44384 0.44953 0.45504 0.46067 0.48055 0.48487 0.48594 0.48960 0.49841 0.50246 0.51177 0.51898 0.52224 0.53340 0.54086 0.54817 0.55198 0.55496 0.56555 0.57165 0.57811 0.58116 0.59296 0.60500 0.61299 0.61338 0.62041 0.62855 0.64024 0.64251 0.65759 0.65937 0.66516 0.67389 0.67543 0.68181 0.68548 0.69161 0.69652 0.69835 0.70219 0.70696 0.70913 0.71303 0.71736 0.72129 0.72783 0.74065 0.74504 0.75247 0.75902 0.76014 0.77125 0.78281 0.78406 0.79264 0.80081 0.81952 0.82527 0.83062 0.83620 0.83944 0.86372 0.87033 0.87687 0.88029 0.88788 0.89795 0.91083 0.91727 0.92346 0.93345 0.94058 0.94507 0.95802 0.96328 0.96955 0.98382 0.99072 1.00516 1.01788 1.02419 1.03373 1.04113 1.04940 1.05444 1.06372 1.06700 1.07386 1.07734 1.08921 1.09715 1.10832 1.11401 1.13276 1.14263 1.15686 1.16151 1.17640 1.18211 1.19153 1.20015 1.20766 1.22082 1.22133 1.23660 1.24772 1.25906 1.27128 1.28886 1.29349 1.30269 1.30990 1.31898 1.33715 1.34421 1.34968 1.37676 1.39011 1.39455 1.40259 1.41110 1.42322 1.42589 1.42833 1.43940 1.44456 1.45132 1.45321 1.47032 1.47140 1.47497 1.48065 1.49684 1.50075 1.50695 1.51390 1.51537 1.52509 1.53944 1.54734 1.55129 1.55840 1.56195 1.56756 1.57978 1.58517 1.58906 1.59630 1.60442 1.60942 1.61986 1.64044 1.64386 1.65931 1.66097 1.67310 1.68705 1.69191 1.69692 1.70345 1.71155 1.73627 1.74435 1.74989 1.75716 1.76476 1.77384 1.78386 1.79182 1.79884 1.81070 1.81367 1.83606 1.84111 1.86410 1.86672 1.87363 1.89779 1.90359 1.91683 1.92631 1.93054 1.94251 1.95155 1.95780 1.96725 1.97573 1.98746 1.99038 1.99987 2.00994 2.02321 2.03534 2.05007 2.05312 2.05925 2.07295 2.08273 2.10558 2.11571 2.11989 2.13896 2.14908 2.16278 2.18302 2.20064 2.21017 2.22043 2.22729 2.25826 2.27550 2.27962 2.29819 2.33730 2.36856 2.38392 2.39084 2.40632 2.43783 2.45775 2.47078 2.47824 2.48752 2.49835 2.52276 2.52559 2.52850 2.53669 2.56761 2.57287 2.57808 2.59058 2.60104 2.60530 2.61395 2.63553 2.64875 2.65828 2.67644 2.69448 2.70801 2.71444 2.72366 2.74254 2.77030 2.77888 2.78208 2.79365 2.80052 2.82247 2.83190 2.83222 2.84215 2.85254 2.85656 2.86358 2.87748 2.89439 2.90182 2.90928 2.91412 2.92953 2.93356 2.93753 2.94749 2.95182 2.95475 2.96239 2.97523 2.99141 2.99661 3.01607 3.02903 3.03240 3.05149 3.06522 3.08369 3.09478 3.12822 3.16130 3.18275 3.20255 3.20971 3.25174 3.30934 3.33284 3.34045 3.35453 3.37388 3.39325 3.41655 3.44696 3.47391 3.48677 3.51939 3.53732 3.56706 3.57154 3.60518 3.62938 3.65270 3.70103 3.73532 3.73881 3.74081 3.75657 3.75702 3.75916 3.76244 3.76729 3.78462 3.79302 3.80425 3.81349 3.84610 3.86137 3.88390 3.89442 3.92429 3.93124 3.95708 3.99221 4.01608 4.08465 4.11589 4.15116 4.15313 4.19328 4.22548 4.26310 4.30471 4.46750 4.70213 4.83908 4.85275 4.88885 4.92653 5.02082 5.03638 5.04263 5.08219 5.09741 5.12058 5.14763 5.19838 5.26833 5.28791 5.30018 5.40707 5.76272 5.84983 6.30539 6.34201 6.35888 6.37059 6.37885 6.43117 6.48000 6.70045 6.75214 8.18308 17.34974 17.43391 17.52907 23.47812 23.60926 23.74307 23.86517 23.91532 23.91878 23.92995 23.93560 23.95684 23.97655 24.03396 24.06836 24.08559 24.16432 35.49355 35.57623 49.87647 49.92399 50.02031 50.05538 66.73534 66.76180 66.82094 189.30739 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S F F F O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.622070 -0.091866 -0.092115 -0.153163 -0.350316 -0.246556 -0.255440 -0.501359 0.102587 -0.234549 -0.050723 0.848104 0.627477 -0.756396 0.245197 -0.208925 -0.195308 -0.779961 -0.230341 -0.744682 -0.762663 -0.641903 -0.297793 1.215948 0.211115 0.181474 0.421493 0.187629 0.182205 0.208560 0.202754 0.264970 0.254944 0.248838 0.188175 0.192058 0.188462 0.00000 12.6076 -3.4413 -6.8879 14.7729 -89.1720 -135.8828 -155.7459 -22.7004 5.4212 -6.1707 37.7616 -8.9492 -28.8124 -22.7004 5.4212 -6.1707 420.7848 19.6507 -3.2551 10.5784 -87.0783 -5.1841 13.5604 -49.0327 -33.5483 -11.5882 -5624.8862 -2294.2717 -1303.7772 -517.7460 -21.7553 -16.0414 -97.4003 59.0092 -27.7598 -1502.1645 -1310.2575 -685.0727 -113.1839 103.7029 -6.5095 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-04-25T00:00:00.000 0 Electronic spectrum pyrasulfotole CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1649.8351862 RMSD=4.043e-09 PG=C01 [X(C14H13F3N2O4S1)] 0 0.1492453958 -2.2726331532 1.0878766179 0 4.5804655828 0.9181643811 0.8984115447 0 4.9665448402 -0.4713088381 -0.7238203134 0 4.6639584547 1.6385374053 -1.1510580468 0 -1.736143796 -1.3922937913 -1.7056975627 0 1.1304486438 -2.5969402432 2.1455781905 0 -1.2144475254 -1.886554334 1.5098725885 0 -1.1311353652 1.8482350541 1.1670766199 0 -3.3940386525 2.1211682622 0.7633736824 0 -4.3503623943 1.4074154101 0.0682401611 0 0.8334652321 -0.9232439452 0.0984279605 0 0.017139212 -0.1493613833 -0.7356496123 0 -2.4119364333 0.4679481262 -0.4193386229 0 -1.4505885004 -0.4314426254 -0.979394337 0 -3.7930753251 0.4588282827 -0.6788504835 0 2.1945174485 -0.6750573906 0.2186393823 0 -2.1637964926 1.5110435089 0.5625353545 0 2.7563006925 0.3665388263 -0.5171358681 0 0.6024906637 0.8949773747 -1.4504237478 0 1.9663656911 1.1515281994 -1.3519299145 0 -4.5997338119 -0.3745377954 -1.6031641028 0 0.0437457373 -3.6647659543 -0.0327396603 0 -3.7806172866 2.8932475323 1.9342108851 0 4.2312532151 0.6189509587 -0.3803696731 0 2.8049614443 -1.2771875881 0.879891943 0 -0.01699569 1.5135070773 -2.0884565981 0 -5.2960582845 1.7679179449 -0.0014405735 0 2.4041599143 1.962454727 -1.9187292806 0 -5.6400515794 -0.0464274116 -1.6136182979 0 -4.5536079088 -1.4208537182 -1.2925948691 0 -4.1877554269 -0.3162006406 -2.6127912293 0 -0.3474578958 -4.4997694698 0.5508449592 0 -0.6301142879 -3.3920902875 -0.8431955792 0 1.0485632422 -3.8762585657 -0.3977900084 0 -4.5910195764 3.5721846311 1.668678338 0 -2.9147333548 3.4750512988 2.2423739099 0 -4.0942459434 2.2367432187 2.7497718933 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H13F3N2O4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1492,-2.2726,1.0879;4.5805,.9182,.8984;4.9665,-.4713,-.7238;4.664,1.6385,-1.1511;-1.7361,-1.3923,-1.7057;1.1304,-2.5969,2.1456;-1.2144,-1.8866,1.5099;-1.1311,1.8482,1.1671;-3.394,2.1212,.7634;-4.3504,1.4074,.0682;.8335,-.9232,.0984;.0171,-.1494,-.7357;-2.4119,.4679,-.4193;-1.4506,-.4314,-.9794;-3.7931,.4588,-.6788;2.1945,-.6751,.2186;-2.1638,1.511,.5625;2.7563,.3665,-.5171;.6025,.895,-1.4504;1.9664,1.1515,-1.3519;-4.5997,-.3745,-1.6032;.0437,-3.6648,-.0327;-3.7806,2.8932,1.9342;4.2313,.619,-.3804;2.805,-1.2772,.8799;-.017,1.5135,-2.0885;-5.2961,1.7679,-.0014;2.4042,1.9625,-1.9187;-5.6401,-.0464,-1.6136;-4.5536,-1.4209,-1.2926;-4.1878,-.3162,-2.6128;-.3475,-4.4998,.5508;-.6301,-3.3921,-.8432;1.0486,-3.8763,-.3978;-4.591,3.5722,1.6687;-2.9147,3.4751,2.2424;-4.0942,2.2367,2.7498; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/pyrasulfotole/gaussian/wa #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrasulfotole CONF4 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1205 A 1061 A 1061 1549 1205 93 93 2378.7704108751 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438483756 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.463771 0.000000 5.452833 2.170560 0.000000 6.379084 2.173990 2.173831 0.000000 3.483353 7.212431 6.836544 7.103159 0.000000 1.478738 5.080748 5.240934 6.425945 4.949833 0.000000 1.478782 6.466943 6.722869 7.352719 3.294898 2.531266 0.000000 4.315924 5.793065 6.792458 6.245065 4.372630 5.082500 3.751413 0.000000 5.653818 8.065865 8.878741 8.296342 4.603188 6.681469 4.622739 2.314779 0.000000 5.901600 8.982663 9.537386 9.099345 4.221299 7.098555 4.771006 3.430042 1.381017 0.000000 1.807766 4.250973 4.238241 4.774580 3.174550 2.660880 2.667225 3.561286 5.251894 5.683745 0.000000 2.801961 4.963236 4.959880 4.996206 2.357939 3.941012 3.094675 2.988192 4.363314 4.705833 1.400346 0.000000 4.042541 7.129716 7.444253 7.209298 2.360490 5.340490 3.271012 2.462185 2.257536 2.208580 3.568771 2.526169 0.000000 3.197352 6.459196 6.422344 6.457706 1.237858 4.595279 2.893020 3.147430 3.651036 3.589934 2.573028 1.514334 1.430649 0.000000 5.111174 8.533167 8.808980 8.551966 2.951616 6.446410 4.115902 3.524744 2.236653 1.329861 4.890722 3.858867 1.405338 2.523916 0.000000 2.736962 2.948422 2.934941 3.650607 4.434817 2.922151 3.841360 4.280947 6.272764 6.869845 1.388708 2.434748 4.788830 3.844663 6.159744 0.000000 4.465686 6.778598 7.511737 7.040660 3.709061 5.498509 3.652723 1.243204 1.387834 2.244134 3.889052 3.032937 1.453856 2.580594 2.302769 4.887965 0.000000 4.042033 2.373951 2.372738 2.378864 4.968725 4.302981 4.995201 4.488224 6.522661 7.206299 2.395779 2.795873 5.170157 4.306782 6.552022 1.393517 5.165553 0.000000 4.084380 4.619724 4.630298 4.139809 3.281156 5.040184 4.449892 3.281077 4.730401 5.205736 2.399629 1.394339 3.214383 2.489255 4.484033 2.790220 3.476188 2.406070 0.000000 4.580334 3.457168 3.468313 2.748551 4.506080 5.194452 5.247612 4.052815 5.843684 6.479461 2.773388 2.423138 4.528414 3.784198 5.839866 2.419743 4.566472 1.391793 1.391285 0.000000 5.779037 9.602345 9.607096 9.490673 3.040804 7.199106 4.841214 4.964487 3.644551 2.455837 5.719803 4.703063 2.626344 3.210832 1.483089 7.040677 3.765563 7.472610 5.357064 6.745788 0.000000 1.790236 6.515529 5.908444 7.121940 3.336304 2.658241 2.669221 5.763079 6.777108 6.711588 2.856012 3.585089 4.822775 3.685589 5.669452 3.691526 5.658321 4.883033 4.807628 5.351020 5.903705 0.000000 6.545718 8.653412 9.741571 9.077667 5.982865 7.369220 5.441672 2.949627 1.454788 2.452377 6.263024 5.550548 3.646171 4.997169 3.571364 7.167860 2.531026 7.424598 5.887314 6.845445 4.884915 7.842333 0.000000 5.213424 1.358955 1.359146 1.349352 6.435171 5.131994 6.285398 5.714975 7.855564 8.629429 3.761991 4.298289 6.645020 5.809086 8.031474 2.486275 6.525455 1.502632 3.793300 2.521365 8.970428 6.000525 8.644060 0.000000 2.843765 2.823531 2.809587 4.010247 5.226869 2.479456 4.113861 5.034243 7.070361 7.685345 2.150060 3.413784 5.652391 4.720374 6.998394 1.082801 5.706444 2.157751 3.872925 3.403371 7.861924 3.762677 7.866001 2.686617 0.000000 4.944855 5.514750 5.535106 4.775529 3.397890 6.011610 5.093357 3.457144 4.461682 4.841556 3.382825 2.143918 3.100789 2.658578 4.166307 3.873409 3.411234 3.387589 1.083249 2.146444 4.980132 5.571730 5.678942 4.665341 4.956058 0.000000 6.867605 9.953770 10.528865 10.026978 5.056127 8.059880 5.683202 4.326484 2.080242 1.014474 6.695027 5.696059 3.191037 4.536653 2.105127 7.881960 3.192979 8.189645 6.136323 7.412595 2.764146 7.617647 2.703641 9.603821 8.699192 5.682329 0.000000 5.662180 3.709869 3.730527 2.408512 5.333089 6.239312 6.297976 4.693992 6.390460 7.062555 3.855290 3.399605 5.260847 4.633808 6.496454 3.401289 5.217918 2.153001 2.145887 1.081909 7.390240 6.387028 7.345951 2.740406 4.299791 2.468270 7.937708 0.000000 6.765355 10.568808 10.652331 10.451110 4.130415 8.153303 5.720860 5.626041 3.923409 2.570137 6.753246 5.725839 3.480174 4.254654 2.130820 8.070490 4.386993 8.477709 6.315236 7.704620 1.090883 6.920773 4.968529 9.970270 8.891041 5.854710 2.451387 8.296869 0.000000 5.339382 9.680021 9.584281 9.713055 2.847731 6.746311 4.384141 5.333877 4.256469 3.145201 5.585975 4.776883 2.986119 3.271966 2.118560 6.955375 4.212924 7.565109 5.654497 7.009331 1.092409 5.268590 5.442542 9.064587 7.673909 5.461201 3.519457 7.762046 1.781141 0.000000 6.027615 9.525434 9.348448 9.182075 2.826870 7.491805 5.320050 5.321194 4.239014 3.191430 5.738629 4.607888 2.929105 3.189569 2.120512 6.991365 4.185443 7.285453 5.075875 6.451140 1.092006 5.981234 5.580461 8.760018 7.875304 4.584539 3.520091 7.009090 1.783336 1.759837 0.000000 2.344196 7.332069 6.789101 8.104911 4.083728 2.889315 2.915527 6.425811 7.291340 7.151992 3.793520 4.551269 5.466402 4.484397 6.162152 4.604392 6.279259 5.869826 5.831876 6.396210 6.303899 1.091257 8.267828 6.930588 4.520072 6.575303 8.004847 7.445169 7.247669 5.528986 6.500671 0.000000 2.364239 6.982953 6.314096 7.309528 2.442621 3.558738 2.853947 5.635000 6.373097 6.140539 3.020583 3.308443 4.272522 3.075250 4.986071 4.060579 5.326254 5.069656 4.501887 5.257850 5.043913 1.088705 7.559440 6.319458 4.386524 5.098183 7.007515 6.247779 6.073424 4.413789 5.024876 1.802830 0.000000 2.363809 6.094339 5.201015 6.637128 3.954149 2.848172 3.566415 6.322161 7.553419 7.568540 3.002132 3.881720 5.554066 4.295437 6.504878 3.455559 6.345432 4.575144 4.906293 5.199171 6.754127 1.089793 8.636285 5.507879 3.387119 5.748334 8.501061 6.183969 7.802782 6.181748 6.708150 1.799319 1.802987 0.000000 7.547803 9.578793 10.649926 9.866333 6.647012 8.427380 6.420614 3.898000 2.087532 2.702877 7.218005 6.392638 4.329492 5.736168 3.980024 8.135428 3.370945 8.308855 6.623352 7.614654 5.126563 8.760669 1.090053 9.526420 8.879140 6.267050 2.557685 8.024541 4.996828 5.805254 5.797684 9.187699 8.396392 9.568411 0.000000 6.614885 8.032553 9.299818 8.504395 6.377099 7.296708 5.672243 2.642729 2.061595 3.326110 6.163643 5.531805 4.047244 5.271073 4.289830 6.886461 2.691299 7.031243 5.715278 6.491757 5.696203 8.056409 1.087757 8.130266 7.560095 5.567821 3.690490 6.920502 5.890403 6.257140 6.290215 8.546926 7.867519 8.758992 1.774400 0.000000 6.411208 8.967542 10.074588 9.606272 6.211422 7.143317 5.179978 3.381699 2.109366 2.818509 6.426312 5.894501 4.000258 5.292903 3.873905 7.377924 3.006207 7.816671 6.442151 7.398153 5.101211 7.726135 1.092932 9.040408 7.965125 6.368320 3.038638 8.006211 5.161546 5.470810 5.939979 8.015878 7.522858 8.586293 1.788561 1.783847 0.000000 C14H13F3N2O4S 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 0 349.2210095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;9;10;5;6;7;8;1;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3758,2.279,.8318;-4.4494,-1.3429,1.2057;-5.0439,-.1869,-.5326;-4.5374,-2.2898,-.7493;1.48,1.29,-1.9452;-1.3431,2.6176,1.8977;1.0367,2.0811,1.2224;1.3346,-1.6581,1.2809;3.5959,-1.7447,.794;4.4433,-1.0194,-.0203;-.9523,.7667,.0265;-.0925,-.0084,-.7615;2.3988,-.3394,-.5054;1.3265,.3913,-1.1079;3.7599,-.22,-.8342;-2.2737,.3975,.2412;2.3011,-1.2874,.5925;-2.7511,-.7701,-.351;-.5921,-1.1788,-1.3313;-1.9164,-1.5589,-1.1371;4.4369,.5832,-1.8812;-.4622,3.5424,-.4336;4.1078,-2.34,2.0187;-4.1846,-1.1531,-.1136;-2.9177,1.0045,.8652;.0634,-1.7985,-1.931;5.4183,-1.2884,-.0994;-2.2882,-2.4674,-1.5921;5.5048,.3623,-1.9097;4.2929,1.6474,-1.681;3.9937,.3726,-2.8568;-.1386,4.4719,.0379;.2041,3.2512,-1.2438;-1.4974,3.6101,-.7675;4.9742,-2.9591,1.7856;3.321,-2.9684,2.4302;4.3824,-1.5693,2.7434; 0.3459340 0.1394071 0.1208979 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1061 RedAO= T EigKep= 1.41D-06 NBF= 1061 NBsUse= 1055 1.00D-06 EigRej= 9.57D-07 NBFU= 1055 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= 1190 1190 1190 1190 1190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1649.83914696545 -1649.90058769943 -0.061440733984 -1649.95896250139 -0.058374801957 -1649.96353793286 -0.004575431471 -1649.96373868311 -0.000200750247 -1649.96375335464 -0.000014671532 -1649.96375511733 -0.000001762694 -1649.96375533281 -0.000000215475 -1649.96375535654 -0.000000023737 -1649.96375535826 -0.000000001719 -1649.96375535848 -0.000000000216 -1649.96375535808 0.000000000399 -1649.96375535854 -0.000000000461 -1649.96375536 13 1.644139287158e+03 -8.643128890627e+03 2.970284500830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321696367 LenY= 11320243137 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. PT16661.800S 2023-04-25T23:03:57.000 -89.05106 -24.72539 -24.72102 -24.72094 -19.13369 -19.13358 -19.12198 -19.09882 -14.41118 -14.39643 -10.43827 -10.28291 -10.28070 -10.25583 -10.23167 -10.22186 -10.21978 -10.21401 -10.20678 -10.20661 -10.20148 -10.20045 -10.18425 -10.17870 -8.10970 -6.07230 -6.07228 -6.07144 -1.32403 -1.23945 -1.23445 -1.11277 -1.08956 -1.05043 -1.02337 -1.01207 -0.90250 -0.88572 -0.82542 -0.81342 -0.79834 -0.76968 -0.75812 -0.73591 -0.70551 -0.67782 -0.66540 -0.64712 -0.62270 -0.60515 -0.60115 -0.59929 -0.57750 -0.57220 -0.55744 -0.51297 -0.50824 -0.50507 -0.49793 -0.49233 -0.48581 -0.48435 -0.48330 -0.47674 -0.46412 -0.46067 -0.45117 -0.44898 -0.44388 -0.44219 -0.43977 -0.43443 -0.43316 -0.42747 -0.42671 -0.40916 -0.40530 -0.40459 -0.40090 -0.39842 -0.38924 -0.38331 -0.37335 -0.35741 -0.34425 -0.32620 -0.31672 -0.30131 -0.29152 -0.28032 -0.27482 -0.27053 -0.23979 -0.07008 -0.05845 -0.04704 -0.01083 -0.00009 0.01058 0.01643 0.02096 0.02822 0.03200 0.03391 0.03774 0.04061 0.04455 0.04737 0.05016 0.05222 0.05366 0.05757 0.06142 0.06817 0.07205 0.07370 0.07667 0.07880 0.08153 0.08572 0.08720 0.08984 0.09493 0.09885 0.10037 0.10654 0.10789 0.11246 0.11989 0.12181 0.12383 0.12738 0.13145 0.13275 0.13412 0.13843 0.14238 0.14527 0.14885 0.15155 0.15850 0.16023 0.16250 0.16715 0.16935 0.17289 0.17572 0.17672 0.17819 0.18438 0.18592 0.18723 0.19223 0.19706 0.19752 0.19944 0.20122 0.20434 0.20843 0.21245 0.21541 0.21807 0.22312 0.22745 0.22934 0.23098 0.23320 0.23916 0.24323 0.24460 0.24603 0.24848 0.25386 0.25608 0.26060 0.26391 0.26714 0.26937 0.27562 0.27577 0.27857 0.28143 0.28221 0.28653 0.28982 0.29197 0.29401 0.29627 0.30243 0.30709 0.31156 0.31582 0.31670 0.31774 0.32075 0.32586 0.32812 0.32869 0.33302 0.33865 0.33997 0.34120 0.34410 0.34682 0.35001 0.35595 0.35731 0.36058 0.36469 0.36576 0.37224 0.37332 0.37688 0.37918 0.38324 0.38484 0.39062 0.39256 0.39481 0.39883 0.40314 0.40381 0.40630 0.41541 0.41825 0.42183 0.42717 0.43302 0.43673 0.44031 0.44223 0.44748 0.45046 0.45749 0.45912 0.46789 0.47165 0.47351 0.48018 0.48295 0.48429 0.49470 0.49761 0.49890 0.50298 0.50569 0.51481 0.52115 0.52732 0.53209 0.53621 0.53650 0.54318 0.54523 0.54896 0.55458 0.55764 0.56348 0.56525 0.56810 0.57239 0.57476 0.58327 0.58729 0.59453 0.59741 0.59975 0.60625 0.60674 0.60912 0.61377 0.61466 0.62506 0.62605 0.62823 0.63764 0.64342 0.64394 0.64747 0.65082 0.65551 0.66269 0.66534 0.67021 0.67308 0.67588 0.68102 0.69068 0.69668 0.69833 0.70059 0.70352 0.70858 0.71162 0.71450 0.72096 0.72404 0.73345 0.73663 0.73818 0.74447 0.74621 0.74838 0.75439 0.75547 0.75769 0.76389 0.77124 0.77560 0.77834 0.78112 0.79275 0.80280 0.80629 0.80760 0.81749 0.82299 0.83037 0.83163 0.84277 0.84632 0.85046 0.85575 0.86299 0.86958 0.87114 0.87816 0.88826 0.89234 0.89822 0.90227 0.90750 0.91274 0.92686 0.92861 0.93613 0.94182 0.95079 0.95496 0.95808 0.96702 0.97030 0.97395 0.98005 0.98554 0.99137 1.00089 1.00446 1.01211 1.01611 1.01820 1.02701 1.03062 1.03502 1.03587 1.04695 1.05827 1.06331 1.06802 1.07158 1.07494 1.07811 1.08305 1.09354 1.10044 1.10682 1.10747 1.11126 1.12045 1.12277 1.13097 1.13652 1.14016 1.14537 1.15121 1.15479 1.15749 1.16335 1.16737 1.16876 1.17483 1.17663 1.18182 1.19175 1.19635 1.19890 1.20440 1.20706 1.20994 1.21287 1.22113 1.22289 1.22840 1.23040 1.23599 1.24047 1.24425 1.24629 1.24890 1.25676 1.26257 1.26772 1.27279 1.27346 1.27918 1.28457 1.28780 1.29085 1.29990 1.31008 1.31837 1.31943 1.32494 1.33024 1.33195 1.33395 1.34324 1.34386 1.34491 1.35371 1.35756 1.35842 1.36588 1.37362 1.37799 1.38186 1.38457 1.38849 1.38983 1.39407 1.39850 1.41136 1.41626 1.41918 1.42789 1.42929 1.43323 1.43783 1.44210 1.44473 1.45242 1.45824 1.46405 1.47181 1.47741 1.48049 1.48456 1.48735 1.49386 1.50441 1.50486 1.50966 1.51172 1.51794 1.52508 1.53936 1.54478 1.54970 1.55337 1.55770 1.56675 1.56981 1.57810 1.58304 1.59227 1.59757 1.60185 1.61336 1.61854 1.62803 1.63346 1.63549 1.64250 1.64958 1.65955 1.66172 1.66960 1.67837 1.68189 1.69157 1.69415 1.70082 1.70452 1.71136 1.72458 1.73569 1.74458 1.75119 1.75836 1.76974 1.77470 1.78379 1.80319 1.81208 1.82288 1.83335 1.84087 1.84453 1.85001 1.86777 1.87220 1.88238 1.89047 1.89312 1.90569 1.91421 1.92222 1.93245 1.94053 1.96013 1.96176 1.97116 1.97489 1.99137 1.99719 2.01411 2.01772 2.02133 2.02743 2.03782 2.04265 2.05237 2.06074 2.06267 2.06827 2.07357 2.08047 2.09205 2.10082 2.11141 2.12742 2.14021 2.15085 2.16072 2.16938 2.17580 2.18655 2.19160 2.19560 2.20897 2.21625 2.21792 2.22496 2.24084 2.25402 2.27181 2.28099 2.28322 2.29216 2.30386 2.30567 2.32723 2.33776 2.34559 2.36253 2.36845 2.37442 2.38084 2.38763 2.39471 2.40732 2.41841 2.42566 2.43357 2.44938 2.46103 2.47453 2.48072 2.48539 2.49882 2.50950 2.52062 2.57127 2.58303 2.58839 2.60626 2.62197 2.64867 2.66954 2.67660 2.67886 2.70499 2.70803 2.72027 2.74238 2.75229 2.75877 2.76863 2.78057 2.78648 2.79631 2.80198 2.80707 2.82449 2.82700 2.83691 2.85404 2.85826 2.86525 2.87754 2.87894 2.88459 2.89567 2.90587 2.91671 2.92679 2.92874 2.93484 2.93784 2.94386 2.95457 2.95885 2.96964 2.97778 2.98520 2.98625 3.00204 3.00905 3.01642 3.02320 3.04736 3.07240 3.07922 3.09175 3.09914 3.11480 3.12883 3.14069 3.15554 3.16003 3.16491 3.17721 3.18073 3.18625 3.19745 3.20639 3.21520 3.22028 3.22600 3.23158 3.23680 3.24522 3.24802 3.25932 3.26106 3.26798 3.27503 3.28172 3.29956 3.30166 3.30469 3.31547 3.32834 3.33658 3.35446 3.36112 3.36900 3.38011 3.39030 3.39766 3.40548 3.41630 3.42294 3.42661 3.43241 3.44751 3.45355 3.45757 3.46210 3.47370 3.48039 3.48348 3.49478 3.49871 3.51940 3.53014 3.54162 3.55774 3.56364 3.56555 3.58432 3.58719 3.59832 3.60037 3.60700 3.62042 3.62518 3.63125 3.63595 3.64781 3.65539 3.66720 3.66955 3.67079 3.68072 3.68949 3.69063 3.71122 3.71493 3.72310 3.72749 3.73913 3.74244 3.74818 3.75501 3.76861 3.78754 3.79474 3.81823 3.82102 3.83182 3.84349 3.85187 3.86923 3.87296 3.88911 3.90559 3.92881 3.94050 3.97017 3.97867 3.99637 3.99756 4.01509 4.03235 4.05008 4.07088 4.08279 4.09188 4.09417 4.11313 4.12938 4.14243 4.15149 4.16080 4.17149 4.18555 4.19342 4.21557 4.23261 4.26316 4.27044 4.27533 4.28339 4.29001 4.29342 4.29812 4.31391 4.32430 4.33716 4.34200 4.35404 4.37125 4.37814 4.38594 4.39288 4.40297 4.40951 4.41558 4.42877 4.43658 4.44640 4.46691 4.47218 4.47713 4.48527 4.49228 4.49549 4.50342 4.51242 4.52346 4.54603 4.54985 4.55448 4.58333 4.59310 4.60466 4.61782 4.62695 4.64088 4.64850 4.66151 4.68765 4.69067 4.69230 4.71027 4.71373 4.71832 4.72150 4.74186 4.74325 4.74893 4.77638 4.78261 4.80477 4.81808 4.83200 4.84711 4.87489 4.88157 4.89755 4.91294 4.93265 4.95006 4.97890 4.98555 4.99540 5.01804 5.03426 5.04429 5.04921 5.05620 5.06741 5.07566 5.08280 5.10592 5.12789 5.12875 5.13374 5.13539 5.14463 5.15722 5.16050 5.16581 5.17134 5.18840 5.19255 5.22788 5.24380 5.28148 5.29447 5.30599 5.31331 5.32998 5.34519 5.37961 5.38317 5.40958 5.42304 5.45225 5.49278 5.53313 5.56308 5.58996 5.61761 5.63292 5.65274 5.66443 5.67963 5.69099 5.70423 5.71182 5.72043 5.72550 5.75092 5.75601 5.77927 5.78754 5.80389 5.82494 5.83317 5.85270 5.88862 5.89848 5.93383 5.94461 5.99430 6.03534 6.06442 6.11014 6.18713 6.27831 6.30703 6.34069 6.37298 6.45593 6.47222 6.49356 6.50659 6.51334 6.51641 6.53628 6.56195 6.58036 6.58971 6.59908 6.60106 6.60855 6.61322 6.61605 6.63433 6.68278 6.70336 6.71035 6.73109 6.73822 6.77098 6.82630 6.83020 6.83845 6.84639 6.89137 6.92981 6.93189 7.04091 7.04668 7.11014 7.14050 7.15705 7.17510 7.19445 7.20785 7.23892 7.24226 7.26310 7.26880 7.27586 7.30053 7.30567 7.30991 7.31273 7.34264 7.34895 7.36026 7.37604 7.39588 7.40540 7.41922 7.43833 7.45232 7.46385 7.47113 7.49364 7.50572 7.53182 7.53500 7.58527 7.61288 7.62938 7.65951 7.66368 7.67686 7.68854 7.70028 7.71200 7.71982 7.74010 7.76499 7.83991 7.85546 7.86356 7.87220 7.89781 7.90450 7.92031 7.92373 7.96314 7.97151 7.98649 7.99742 8.00865 8.05453 8.07516 8.08039 8.09392 8.11431 8.13747 8.23540 8.29645 8.32357 8.35747 8.36718 8.41636 8.42082 8.45508 8.57972 8.79260 8.80908 9.00605 9.08909 9.12689 9.13865 9.38173 10.18346 10.42684 10.55554 10.59039 10.75707 10.95079 10.98012 11.04643 11.47808 12.10579 14.34878 14.37278 14.38596 14.41941 14.43923 14.44805 14.46237 14.46957 14.48434 14.49236 14.50450 14.50780 14.66243 14.66964 14.67475 14.76230 14.81091 14.84600 15.09713 15.12950 17.83758 17.96168 18.19355 19.27775 19.28787 19.30976 19.33808 19.34524 19.35127 19.36237 19.37618 19.39976 19.43433 19.45212 19.46431 19.61824 19.83770 19.85738 24.05588 24.17776 24.37460 24.41399 24.43286 24.76251 24.93037 24.99760 25.06940 25.21326 25.35670 25.40674 25.47830 25.78119 36.05802 36.16619 50.07795 50.17747 50.43776 50.45542 66.97134 67.02334 67.04728 190.09989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S F F F O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.506633 -0.467470 -0.464058 -0.547598 -0.869795 -0.536090 -0.470359 -0.912970 -0.508720 -0.662111 -0.533261 1.018557 0.575955 -0.023226 0.697453 -0.299622 0.479390 0.044621 -0.091422 -0.368776 -0.378710 -0.399608 -0.071808 1.769296 0.168611 0.165676 0.296427 0.168377 0.160543 0.196966 0.195141 0.201038 0.243031 0.218158 0.163379 0.177829 0.158524 -0.00000 12.4903 -3.3966 -6.6181 14.5377 -88.1918 -135.3522 -154.6180 -22.4531 5.2281 -5.6584 37.8622 -9.2982 -28.5640 -22.4531 5.2281 -5.6584 412.3063 19.2495 -1.2734 9.3763 -85.2616 -4.0276 11.3919 -46.9515 -32.0638 -11.3206 -5601.7465 -2287.8265 -1297.4710 -510.4625 -20.8450 -14.5017 -90.9026 54.8550 -22.3676 -1491.3908 -1303.1513 -679.6184 -107.9274 100.3219 -6.1632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-04-25T00:00:00.000 0 Single Point pyrasulfotole CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1649.9637554 RMSD=2.792e-09 Dipole=-4.8803961,1.5648874,-2.5389273 Quadrupole=23.9792592,-2.2317582,-21.747501,-20.1092258,-3.6337074,3.6071341 PG=C01 [X(C14H13F3N2O4S1)] 0 0.1492453958 -2.2726331532 1.0878766179 0 4.5804655828 0.9181643811 0.8984115447 0 4.9665448402 -0.4713088381 -0.7238203134 0 4.6639584547 1.6385374053 -1.1510580468 0 -1.736143796 -1.3922937913 -1.7056975627 0 1.1304486438 -2.5969402432 2.1455781905 0 -1.2144475254 -1.886554334 1.5098725885 0 -1.1311353652 1.8482350541 1.1670766199 0 -3.3940386525 2.1211682622 0.7633736824 0 -4.3503623943 1.4074154101 0.0682401611 0 0.8334652321 -0.9232439452 0.0984279605 0 0.017139212 -0.1493613833 -0.7356496123 0 -2.4119364333 0.4679481262 -0.4193386229 0 -1.4505885004 -0.4314426254 -0.979394337 0 -3.7930753251 0.4588282827 -0.6788504835 0 2.1945174485 -0.6750573906 0.2186393823 0 -2.1637964926 1.5110435089 0.5625353545 0 2.7563006925 0.3665388263 -0.5171358681 0 0.6024906637 0.8949773747 -1.4504237478 0 1.9663656911 1.1515281994 -1.3519299145 0 -4.5997338119 -0.3745377954 -1.6031641028 0 0.0437457373 -3.6647659543 -0.0327396603 0 -3.7806172866 2.8932475323 1.9342108851 0 4.2312532151 0.6189509587 -0.3803696731 0 2.8049614443 -1.2771875881 0.879891943 0 -0.01699569 1.5135070773 -2.0884565981 0 -5.2960582845 1.7679179449 -0.0014405735 0 2.4041599143 1.962454727 -1.9187292806 0 -5.6400515794 -0.0464274116 -1.6136182979 0 -4.5536079088 -1.4208537182 -1.2925948691 0 -4.1877554269 -0.3162006406 -2.6127912293 0 -0.3474578958 -4.4997694698 0.5508449592 0 -0.6301142879 -3.3920902875 -0.8431955792 0 1.0485632422 -3.8762585657 -0.3977900084 0 -4.5910195764 3.5721846311 1.668678338 0 -2.9147333548 3.4750512988 2.2423739099 0 -4.0942459434 2.2367432187 2.7497718933