Gaussian 16 GINC-CIBELES2-338 APULGAR Optimization pyrimisulfan CONF58 gas EM64L-G16RevC.01 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 109 109 738 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C16H19F2N3O6S)] C1[X(C16H19F2N3O6S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 400.24950639999975 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5832,-.144,-2.1401;-1.1765,-2.7013,-2.1671;-2.6733,-1.9778,-3.5805;1.2557,3.3161,-.0084;-3.0212,-1.8192,.7168;-.5044,-.0114,-3.0951;-2.7342,.7295,-2.1384;4.9826,1.3083,1.9832;2.7077,-2.333,.2173;-.9585,-.2016,-.6168;2.9577,1.6076,.9583;1.7962,-.2369,.0819;-.4326,1.7538,.7136;-1.3218,.7203,.4006;.8328,1.9971,-.1064;-2.5053,.5565,1.1263;-.7255,2.608,1.7679;-2.7704,1.4343,2.1687;-3.5256,-.5158,.8256;-1.8906,2.4509,2.4948;1.9356,1.0519,.3423;-2.2121,-1.8566,-2.3286;3.9367,.8005,1.3581;2.7806,-1.0412,.4703;3.9037,-.5664,1.1352;-2.351,-2.2707,1.8612;5.0332,2.71,2.1975;1.5865,-2.8248,-.505;.6161,1.7663,-1.1574;-.0516,3.4207,1.9967;.0337,-.4611,-.5966;-3.6824,1.3109,2.7404;-4.0276,-.2977,-.1194;-4.2985,-.4739,1.6066;-2.1162,3.1235,3.3115;-2.9913,-2.0756,-1.6008;2.0959,3.3084,.4713;4.7035,-1.2204,1.4481;-2.9741,-2.1893,2.7609;-2.1097,-3.3215,1.7069;-1.4205,-1.7236,2.0483;4.1998,3.057,2.8092;5.034,3.2631,1.2575;5.9665,2.8926,2.7226;1.4888,-2.3424,-1.478;.659,-2.6954,.0543;1.7714,-3.8859,-.6479; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880213/Gau-20472.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880213/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrimisulfan CONF58 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 19 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 4 4 5 5 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 22 23 24 25 26 26 26 27 27 27 28 28 28 6 7 10 22 22 22 15 37 19 26 23 27 24 28 14 31 21 23 21 24 14 15 17 16 21 29 18 19 20 30 20 32 33 34 35 36 25 25 38 39 40 41 42 43 44 45 46 47 1.4469 1.4449 1.6474 1.8341 1.3461 1.3397 1.3885 0.9676 1.4018 1.4009 1.3201 1.4189 1.3184 1.4215 1.4202 1.0258 1.3165 1.3302 1.3222 1.3292 1.3988 1.5274 1.3882 1.3979 1.5202 1.0976 1.3883 1.5104 1.3822 1.0803 1.3834 1.0834 1.092 1.0996 1.0818 1.0886 1.3854 1.3888 1.0795 1.0975 1.0892 1.0956 1.0905 1.0906 1.0864 1.0904 1.0909 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 6 7 7 10 15 19 23 24 1 1 14 21 21 14 14 15 10 10 13 4 4 4 13 13 21 14 14 18 13 13 20 16 16 20 5 5 5 16 16 33 17 17 18 11 11 12 1 1 1 2 2 3 8 8 11 9 9 12 23 23 24 5 5 5 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 1 1 1 1 1 1 4 5 8 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 7 10 22 10 22 22 37 26 27 28 14 31 31 23 24 15 17 17 13 16 16 13 21 29 21 29 29 18 19 19 20 30 30 20 32 32 16 33 34 33 34 34 18 35 35 12 15 15 2 3 36 3 36 36 11 25 25 12 25 25 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 122.6334 109.3168 105.8643 108.7941 106.9438 101.0982 106.972 114.1001 118.6663 118.6955 122.8709 113.1997 113.4208 117.1247 117.0082 121.6176 119.369 118.9807 118.5064 120.8242 120.5712 111.4534 110.4212 109.1132 110.0915 108.4776 107.1615 118.5152 123.4879 117.9914 120.4856 119.4837 119.9971 121.3411 119.013 119.6439 115.6256 106.4943 110.0917 109.9356 107.8387 106.4962 119.7115 120.1399 120.1477 125.8375 116.0312 118.1306 108.0488 107.3765 111.3836 108.6745 110.1338 111.1079 119.4777 118.3306 122.1908 119.7254 118.1354 122.1381 115.6958 122.2447 122.0564 111.9788 107.5286 112.6401 108.2689 107.7676 108.5281 111.8258 111.7724 105.6428 108.8267 109.3861 109.3115 111.7812 111.6544 105.6954 109.1942 109.2711 109.1476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 7 7 22 22 6 6 6 7 7 7 10 10 10 37 37 37 26 26 26 19 19 19 27 27 23 23 23 28 28 24 24 24 1 1 31 31 23 23 21 21 24 24 21 21 15 15 17 17 14 14 14 17 17 17 14 14 15 15 10 10 13 13 4 4 13 13 29 29 14 14 19 19 14 14 14 18 18 18 13 13 30 30 16 16 32 32 8 8 11 11 9 9 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 15 15 15 19 19 19 26 26 26 23 23 27 27 27 24 24 28 28 28 14 14 14 14 21 21 23 23 21 21 24 24 14 14 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 14 31 14 31 14 31 2 3 36 2 3 36 2 3 36 13 21 29 16 33 34 39 40 41 11 25 42 43 44 12 25 45 46 47 13 16 13 16 12 15 8 25 11 15 9 25 10 16 10 16 4 21 29 4 21 29 20 30 20 30 18 19 18 19 11 12 11 12 11 12 20 32 20 32 5 33 34 5 33 34 18 35 18 35 17 35 17 35 24 38 24 38 23 38 23 38 122.3879 -19.9704 -13.9067 -156.265 -126.2694 91.3723 55.2305 -61.824 176.3207 -172.4989 70.4466 -51.4087 -58.7351 -175.7896 62.3552 112.8233 -9.8709 -127.403 58.2122 -179.3474 -64.2829 54.6532 173.468 -67.0071 -0.6045 179.0656 60.9232 -61.3726 179.8347 1.8575 -177.759 57.6814 -64.9736 176.4624 -102.7666 80.8177 39.5181 -136.8975 -0.1968 -179.8769 -179.8489 0.4943 -0.4268 179.2473 -178.8334 0.7671 6.6317 -176.9432 -175.4706 0.9545 155.1921 -81.9248 35.0431 -22.7135 100.1696 -142.8625 -0.6962 -178.5883 177.2572 -0.6349 175.8019 -5.0733 -0.5397 178.585 12.039 -167.667 -111.448 68.846 130.767 -48.939 -0.1373 -179.6219 -179.3107 1.2047 50.8594 -69.7338 174.5428 -130.0115 109.3952 -6.3282 0.0315 -179.6268 177.9128 -1.7455 0.3932 -179.9485 179.8747 -0.4671 -179.8299 -0.4615 -0.1693 179.1991 179.1198 -0.2499 -0.4868 -179.8566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 766 A 738 A 1174 766 3188.0619657350 47 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= 738 RedAO= T EigKep= 1.83D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 8.67D-07 NBFU= 734 Berny optimization. local minimum Step number 15 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00522 0.00729 0.00928 0.01238 0.01411 0.01483 0.01507 0.01565 0.01588 0.01726 0.01883 0.02158 0.02246 0.02261 0.02277 0.02288 0.02299 0.02313 0.02318 0.02338 0.02439 0.02574 0.02712 0.02741 0.02759 0.03048 0.03109 0.04392 0.04750 0.06069 0.06181 0.06580 0.07158 0.07483 0.08150 0.08529 0.09503 0.10070 0.10165 0.10220 0.10327 0.10659 0.10776 0.10788 0.12136 0.12289 0.14121 0.14534 0.15122 0.15904 0.15986 0.15994 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16016 0.16028 0.16064 0.16151 0.16277 0.17451 0.19146 0.21028 0.21774 0.22162 0.22796 0.23089 0.23518 0.23695 0.23724 0.24316 0.24691 0.24751 0.24904 0.24993 0.25054 0.25346 0.25536 0.26724 0.28790 0.30139 0.30199 0.31270 0.31442 0.32636 0.33720 0.33940 0.34074 0.34254 0.34701 0.34740 0.34754 0.34828 0.34892 0.34982 0.35187 0.35231 0.35313 0.35620 0.35797 0.36019 0.36077 0.37560 0.41642 0.42336 0.42576 0.43044 0.43405 0.44314 0.44474 0.45339 0.45835 0.46589 0.47143 0.47397 0.47904 0.48406 0.51262 0.54012 0.54206 0.56242 0.57600 0.59673 0.61497 0.61860 0.63952 0.64863 0.74036 0.94623 0.97846 1.13716 -2.52108171e-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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.75610 2.75511 3.14986 3.53491 2.57114 2.54910 2.66555 1.83276 2.69406 2.68090 2.52551 2.71962 2.51982 2.72653 2.70626 1.94262 2.50828 2.53562 2.51882 2.53252 2.65867 2.90369 2.63378 2.65630 2.89001 2.07052 2.63791 2.86788 2.62587 2.04438 2.62798 2.05014 2.06294 2.07544 2.04819 2.05855 2.62742 2.63361 2.03976 2.07571 2.06057 2.07223 2.06259 2.06276 2.05556 2.06067 2.06121 2.05468 2.13893 1.90897 1.86643 1.90261 1.85544 1.75062 1.85674 1.99980 2.06618 2.06501 2.15272 1.95426 1.98193 2.03578 2.03737 2.12136 2.08366 2.07760 2.06823 2.10900 2.10435 1.94263 1.92792 1.89187 1.93658 1.89123 1.87125 2.06745 2.15241 2.06288 2.10313 2.07178 2.10740 2.11791 2.07569 2.08957 2.02043 1.83740 1.90797 1.91454 1.89350 1.88567 2.08958 2.09651 2.09707 2.20089 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0.00029 0.00026 0.00027 0.00027 0.00025 0.00026 0.00021 0.00019 0.00020 0.00020 0.00024 0.00022 0.00003 0.00001 0.00004 -0.00026 -0.00026 -0.00026 0.00010 0.00008 -0.00010 -0.00011 -0.00010 0.00013 0.00011 0.00000 -0.00002 -0.00002 0.00009 0.00006 0.00026 0.00023 0.00003 -0.00009 -0.00004 -0.00003 -0.00001 0.00011 -0.00004 -0.00001 -0.00016 -0.00013 -0.00007 -0.00005 -0.00003 -0.00002 -0.00002 -0.00011 -0.00010 -0.00010 0.00002 -0.00000 0.00010 0.00008 0.00007 0.00002 0.00004 -0.00001 -0.00007 -0.00017 -0.00004 -0.00015 -0.00006 -0.00016 -0.00001 -0.00003 0.00004 0.00002 -0.00017 -0.00015 -0.00017 -0.00022 -0.00020 -0.00022 0.00002 0.00000 0.00004 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 2.75610 2.75513 3.14980 3.53488 2.57115 2.54904 2.66557 1.83275 2.69407 2.68092 2.52552 2.71965 2.51984 2.72654 2.70625 1.94258 2.50828 2.53559 2.51882 2.53252 2.65867 2.90367 2.63377 2.65627 2.89000 2.07052 2.63792 2.86789 2.62587 2.04438 2.62798 2.05015 2.06294 2.07543 2.04819 2.05855 2.62741 2.63360 2.03976 2.07570 2.06057 2.07223 2.06258 2.06275 2.05556 2.06067 2.06120 2.05468 2.13891 1.90902 1.86647 1.90256 1.85541 1.75062 1.85674 1.99977 2.06618 2.06502 2.15268 1.95435 1.98196 2.03580 2.03737 2.12135 2.08366 2.07762 2.06825 2.10896 2.10437 1.94261 1.92795 1.89186 1.93654 1.89126 1.87126 2.06744 2.15243 2.06286 2.10312 2.07179 2.10740 2.11791 2.07570 2.08956 2.02045 1.83739 1.90796 1.91452 1.89349 1.88570 2.08959 2.09652 2.09705 2.20087 2.03234 2.04997 1.89180 1.89044 1.90605 1.89405 1.92161 1.95851 2.08726 2.05889 2.13703 2.08962 2.06033 2.13322 2.02204 2.13159 2.12951 1.94206 1.86346 1.94636 1.90458 1.89866 1.90799 1.93363 1.93287 1.83133 1.91155 1.92731 1.92617 1.93604 1.93466 1.83288 1.91137 1.92411 1.92380 2.10646 -0.36120 -0.27454 -2.74221 -2.21841 1.59711 0.96433 -1.08747 3.05799 -3.00690 1.22449 -0.91324 -1.02664 -3.07844 1.06702 2.00016 -0.15929 -2.20471 0.99132 3.10861 -1.15267 0.97452 3.05109 -1.14894 -0.00952 3.13013 1.05760 -1.06715 3.13769 0.02339 -3.11497 1.03061 -1.09677 3.10906 -1.84433 1.35768 0.61398 -2.46719 -0.00616 3.13320 -3.13895 0.00467 0.00190 -3.13744 -3.13423 0.00400 0.12348 -3.07837 -3.05434 0.02700 2.70921 -1.41941 0.63055 -0.39628 1.75829 -2.47494 -0.01838 -3.11554 3.08790 -0.00926 3.06205 -0.11227 -0.01787 3.09100 0.21363 -2.93000 -1.94933 1.19023 2.27173 -0.87190 0.00014 -3.13471 -3.11043 0.03791 0.85165 -1.22374 3.00325 -2.32259 1.88521 -0.17099 0.00093 -3.13334 3.09718 -0.03709 0.00835 -3.14056 -3.14004 -0.00577 -3.13905 -0.00603 0.00054 3.13356 3.13321 0.00018 -0.00507 -3.13810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001758 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.242869e-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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 4 4 5 5 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 22 23 24 25 26 26 26 27 27 27 28 28 28 6 7 10 22 22 22 15 37 19 26 23 27 24 28 14 31 21 23 21 24 14 15 17 16 21 29 18 19 20 30 20 32 33 34 35 36 25 25 38 39 40 41 42 43 44 45 46 47 1.4585 1.4579 1.6668 1.8706 1.3606 1.3489 1.4105 0.9699 1.4256 1.4187 1.3364 1.4392 1.3334 1.4428 1.4321 1.028 1.3273 1.3418 1.3329 1.3402 1.4069 1.5366 1.3937 1.4057 1.5293 1.0957 1.3959 1.5176 1.3895 1.0818 1.3907 1.0849 1.0917 1.0983 1.0839 1.0893 1.3904 1.3936 1.0794 1.0984 1.0904 1.0966 1.0915 1.0916 1.0878 1.0905 1.0907 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 6 7 7 10 15 19 23 24 1 1 14 21 21 14 14 15 10 10 13 4 4 4 13 13 21 14 14 18 13 13 20 16 16 20 5 5 5 16 16 33 17 17 18 11 11 12 1 1 1 2 2 3 8 8 11 9 9 12 23 23 24 5 5 5 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 1 1 1 1 1 1 4 5 8 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 7 10 22 10 22 22 37 26 27 28 14 31 31 23 24 15 17 17 13 16 16 13 21 29 21 29 29 18 19 19 20 30 30 20 32 32 16 33 34 33 34 34 18 35 35 12 15 15 2 3 36 3 36 36 11 25 25 12 25 25 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 122.5514 109.3759 106.9386 109.0117 106.309 100.3031 106.3831 114.5799 118.3832 118.3166 123.3418 111.971 113.5563 116.6416 116.7328 121.5451 119.3851 119.0377 118.5011 120.8366 120.5706 111.3042 110.4616 108.396 110.958 108.3596 107.2149 118.4563 123.324 118.1942 120.5007 118.7045 120.7451 121.3472 118.9282 119.7234 115.7621 105.2752 109.3186 109.6952 108.4896 108.041 119.7241 120.1213 120.1532 126.1017 116.4442 117.454 108.3915 108.3139 109.2111 108.5206 110.1 112.2137 119.5899 117.9663 122.4437 119.7259 118.0496 122.2243 115.8546 122.1313 122.0122 111.2718 106.7688 111.5191 109.124 108.7849 109.3194 110.7886 110.7452 104.9286 109.5233 110.4267 110.3612 110.9274 110.8473 105.0169 109.5121 110.2438 110.2258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 7 7 22 22 6 6 6 7 7 7 10 10 10 37 37 37 26 26 26 19 19 19 27 27 23 23 23 28 28 24 24 24 1 1 31 31 23 23 21 21 24 24 21 21 15 15 17 17 14 14 14 17 17 17 14 14 15 15 10 10 13 13 4 4 13 13 29 29 14 14 19 19 14 14 14 18 18 18 13 13 30 30 16 16 32 32 8 8 11 11 9 9 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 15 15 15 19 19 19 26 26 26 23 23 27 27 27 24 24 28 28 28 14 14 14 14 21 21 23 23 21 21 24 24 14 14 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 14 31 14 31 14 31 2 3 36 2 3 36 2 3 36 13 21 29 16 33 34 39 40 41 11 25 42 43 44 12 25 45 46 47 13 16 13 16 12 15 8 25 11 15 9 25 10 16 10 16 4 21 29 4 21 29 20 30 20 30 18 19 18 19 11 12 11 12 11 12 20 32 20 32 5 33 34 5 33 34 18 35 18 35 17 35 17 35 24 38 24 38 23 38 23 120.706 -20.6724 -15.7164 -157.0947 -127.0946 91.5271 55.236 -62.3224 175.1945 -172.2983 70.1433 -52.3398 -58.8344 -176.3928 61.1241 114.5894 -9.1405 -126.3336 56.7965 178.1098 -66.0455 55.8506 174.8297 -65.8147 -0.5508 179.3387 60.6015 -61.1368 179.7824 1.3331 -178.4809 59.0497 -62.8391 178.1368 -105.6778 77.7857 35.1639 -141.3725 -0.3546 179.524 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0625459530 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 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0.2422949 0.1254980 0.1060373 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= 755 755 755 755 755 MxSgAt= 47 MxSgA2= 47. 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= 738 RedAO= T EigKep= 1.84D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 9.36D-07 NBFU= 734 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= 756 755 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 1.74741449e+00 4.26520455e-01 2.31560229e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 9 9 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003094469 0.000953613 0.003740154 0.008263617 -0.008342092 0.002201858 -0.004688004 -0.002497684 -0.010199605 0.001576040 0.014220107 -0.001735804 -0.000076848 -0.008068076 -0.009091101 0.010090878 0.001920228 -0.009215175 -0.012471593 0.008123595 -0.000089606 0.011518787 -0.003297434 0.005784516 0.006439233 -0.010897426 0.001925175 0.003351106 -0.005449980 0.002237121 0.000638167 0.011272701 0.002018488 -0.010114931 -0.004185903 -0.005656018 0.000172868 0.001926332 -0.000539556 -0.000548338 0.000966067 0.003159910 -0.003782279 -0.009212092 -0.003632075 -0.002031077 -0.000718324 0.000220719 0.003093105 0.003662852 0.002190408 -0.004693671 0.000097681 0.003274791 -0.008233400 0.009915159 -0.000877780 -0.001358975 0.003124324 0.003834952 -0.002953976 0.003093129 -0.002875815 -0.007068761 -0.002235863 0.004477982 -0.002777538 -0.007189330 -0.002485156 0.005020787 0.005019589 0.003653347 0.004116853 -0.003411068 0.001798981 0.005778507 -0.006428792 0.008926463 0.002529539 0.012318734 0.002958213 -0.009364287 -0.006353689 -0.006306965 0.000287159 0.000678821 0.000635505 0.001489969 0.000528927 -0.000971339 0.001420672 0.000027692 -0.001567964 -0.000957739 -0.000253026 0.000556266 0.001144022 -0.000313851 -0.001796942 -0.000051870 -0.001052255 0.000597698 -0.000263911 0.000993762 0.001194931 -0.000013355 0.000998667 0.002315090 0.002115960 -0.000201163 0.000960227 0.000002592 0.000058284 -0.000053597 -0.001967088 0.000652010 0.000588958 -0.000040494 -0.001108411 -0.001208276 0.000996965 0.001788022 -0.001205434 -0.001780378 -0.001066608 0.000479588 -0.000501413 -0.000768270 -0.001909112 0.001540369 -0.000826688 0.000731016 0.000381908 0.001402583 -0.000350161 -0.000340845 0.001225966 0.000938913 0.001017199 -0.001090819 0.000366214 0.014220107 0.004564955 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1835.01928786623 -1835.01928909570 -0.000001229477 -1835.01928900011 0.000000095592 -1835.01928913127 -0.000000131156 -1835.01928913171 -0.000000000445 -1835.01928913219 -0.000000000483 -1835.01928913216 0.000000000034 -1835.01928913240 -0.000000000241 -1835.01928913 8 1.829227925815e+03 -1.065403580424e+04 3.819201142421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245532615 LenY= 4244945093 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) PT213073.400S 2022-06-14T19:36:02.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S F F O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.404273 -0.054371 -0.052004 -0.200659 -0.013609 0.030902 -0.031747 -0.162952 -0.165713 -0.103456 -0.079938 -0.093620 1.095489 -0.280410 -0.441890 0.219244 -0.525718 -0.210470 -0.710918 -0.543075 -0.604580 -0.315992 0.096041 0.164275 -0.121301 -0.301191 -0.237421 -0.285221 0.246588 0.135682 0.432403 0.114375 0.215590 0.141105 0.126418 0.262558 0.252102 0.141336 0.136313 0.156054 0.143193 0.158468 0.160942 0.165252 0.191625 0.179484 0.166546 -0.00000 -89.07787 -24.72179 -24.71876 -19.19323 -19.19132 -19.14565 -19.13594 -19.13457 -19.13162 -14.35497 -14.34489 -14.34466 -10.37047 -10.30955 -10.30934 -10.28468 -10.25426 -10.24694 -10.24059 -10.23872 -10.23551 -10.22620 -10.20396 -10.20374 -10.20092 -10.19056 -10.18877 -10.18709 -8.14000 -6.10285 -6.10228 -6.10088 -1.29222 -1.23403 -1.13731 -1.12021 -1.11523 -1.05457 -1.05056 -1.02953 -1.01171 -0.95503 -0.91818 -0.87195 -0.83508 -0.79920 -0.78146 -0.76497 -0.75757 -0.73330 -0.72949 -0.72070 -0.67710 -0.66770 -0.65339 -0.64307 -0.61346 -0.60152 -0.58829 -0.58616 -0.58407 -0.57955 -0.57299 -0.54979 -0.52934 -0.52549 -0.52045 -0.51667 -0.50912 -0.50138 -0.50015 -0.49799 -0.49512 -0.48039 -0.47509 -0.46993 -0.46569 -0.46216 -0.45875 -0.45494 -0.44773 -0.44256 -0.43796 -0.43652 -0.42182 -0.41632 -0.41181 -0.39469 -0.39193 -0.38958 -0.38658 -0.38165 -0.37985 -0.37149 -0.36557 -0.36219 -0.34532 -0.34435 -0.33904 -0.32830 -0.32117 -0.31773 -0.31001 -0.30400 -0.29679 -0.28081 -0.27387 -0.26481 -0.25439 -0.05941 -0.04366 -0.03552 -0.02879 -0.01353 -0.00503 0.00129 0.00661 0.01154 0.01539 0.01852 0.02350 0.02475 0.03148 0.03468 0.03906 0.04208 0.04430 0.04504 0.04828 0.05371 0.05492 0.06146 0.06268 0.06547 0.06783 0.07274 0.07412 0.07922 0.08304 0.08465 0.08837 0.09107 0.09680 0.09718 0.10231 0.10242 0.10553 0.10713 0.11076 0.11325 0.11793 0.12148 0.12661 0.12830 0.13158 0.13252 0.13598 0.13760 0.13928 0.14130 0.14604 0.15022 0.15384 0.15515 0.15707 0.16223 0.16503 0.16581 0.16948 0.17023 0.17158 0.17375 0.17673 0.17934 0.18164 0.18315 0.18557 0.18778 0.19042 0.19289 0.19560 0.20248 0.20315 0.20610 0.20884 0.21033 0.21193 0.21452 0.21907 0.22025 0.22180 0.22635 0.22903 0.23107 0.23460 0.23797 0.24021 0.24308 0.24639 0.24922 0.25325 0.25640 0.25998 0.26397 0.26525 0.26629 0.26932 0.27167 0.27688 0.27759 0.28077 0.28556 0.28639 0.28964 0.29156 0.29589 0.29907 0.30090 0.30579 0.30807 0.31134 0.31631 0.31938 0.32394 0.32593 0.32820 0.32929 0.33329 0.33360 0.33720 0.34120 0.34222 0.34726 0.35058 0.35301 0.35633 0.35742 0.35909 0.36385 0.36705 0.36966 0.37104 0.37474 0.37888 0.38532 0.38893 0.39459 0.39606 0.39780 0.40365 0.40838 0.41241 0.41591 0.41907 0.41975 0.42532 0.42809 0.43359 0.43737 0.43971 0.44182 0.44855 0.45010 0.45511 0.45924 0.46280 0.46533 0.48474 0.49105 0.49529 0.49835 0.51211 0.51478 0.51735 0.52841 0.53094 0.53583 0.53957 0.54850 0.55194 0.55744 0.56222 0.56783 0.56991 0.57370 0.58072 0.58966 0.59197 0.59902 0.60265 0.60958 0.61787 0.62205 0.62306 0.62561 0.63085 0.63890 0.64447 0.64649 0.65390 0.66175 0.66591 0.67292 0.67685 0.68560 0.68903 0.69280 0.69905 0.70561 0.70949 0.71594 0.72276 0.72499 0.72762 0.73219 0.73823 0.74309 0.74722 0.75069 0.75314 0.76058 0.76164 0.77206 0.77491 0.77674 0.78628 0.78984 0.79810 0.80185 0.80891 0.82561 0.83023 0.83301 0.84278 0.85032 0.85359 0.86013 0.88052 0.88244 0.89742 0.90521 0.91161 0.91884 0.92211 0.93283 0.94368 0.94575 0.95157 0.95339 0.96302 0.97637 0.98091 0.98561 0.99100 0.99382 1.00168 1.00536 1.01057 1.01998 1.02720 1.03037 1.03750 1.04598 1.05090 1.05461 1.06156 1.06806 1.07571 1.07979 1.08050 1.09058 1.09839 1.11279 1.12342 1.12648 1.13319 1.14481 1.15108 1.16171 1.16870 1.17335 1.18352 1.18878 1.19606 1.20207 1.21322 1.21878 1.22539 1.22920 1.24265 1.24568 1.25729 1.27084 1.27686 1.27808 1.28842 1.29413 1.30624 1.30926 1.31642 1.32529 1.33130 1.33404 1.34175 1.35751 1.36549 1.36701 1.38192 1.39550 1.40426 1.41183 1.42127 1.42861 1.44053 1.44636 1.45387 1.45953 1.46779 1.47723 1.48962 1.49546 1.49632 1.50335 1.51546 1.51875 1.52336 1.52596 1.53286 1.53922 1.54511 1.55038 1.55898 1.56773 1.56985 1.57620 1.58070 1.58471 1.58961 1.59847 1.60833 1.61477 1.61813 1.62387 1.63313 1.64095 1.64321 1.64579 1.66002 1.67001 1.67931 1.68312 1.69064 1.69513 1.70431 1.71227 1.71888 1.73044 1.73132 1.73666 1.73754 1.74711 1.75579 1.75947 1.76437 1.76809 1.77266 1.78062 1.78568 1.80376 1.81349 1.81667 1.82439 1.83104 1.84166 1.84441 1.86153 1.87700 1.88932 1.90079 1.90819 1.92058 1.92287 1.92338 1.92877 1.93101 1.93981 1.94717 1.95289 1.96347 1.97471 1.98074 1.99500 2.00464 2.01299 2.02089 2.03027 2.04446 2.05409 2.06695 2.08021 2.08315 2.08661 2.09181 2.09853 2.10581 2.11841 2.12435 2.13497 2.15519 2.15941 2.16664 2.17208 2.17903 2.18384 2.19543 2.23110 2.23226 2.24983 2.25201 2.26074 2.26577 2.29584 2.31483 2.33165 2.34911 2.37299 2.38480 2.40733 2.42186 2.42597 2.43130 2.44334 2.45716 2.47316 2.47799 2.48218 2.48972 2.50088 2.50567 2.51017 2.51498 2.52250 2.53231 2.55007 2.56481 2.57347 2.58025 2.59461 2.60731 2.61624 2.62176 2.63564 2.66077 2.67136 2.68340 2.69357 2.70743 2.70942 2.71317 2.72600 2.73698 2.74859 2.75566 2.76439 2.76859 2.77151 2.77712 2.78414 2.79457 2.79740 2.80151 2.81185 2.82482 2.82611 2.83766 2.84797 2.85334 2.85896 2.86899 2.87536 2.88630 2.88906 2.89651 2.89993 2.91284 2.92591 2.93993 2.95276 2.96173 2.96569 2.98515 2.98947 2.99935 3.00418 3.02744 3.03384 3.03703 3.05162 3.05952 3.06793 3.07729 3.10808 3.10995 3.13250 3.13904 3.14707 3.16174 3.16694 3.18412 3.19377 3.19952 3.21121 3.21779 3.22579 3.23430 3.25202 3.26580 3.30430 3.31714 3.33541 3.35382 3.36663 3.37938 3.42659 3.43506 3.45339 3.48804 3.50936 3.52211 3.56227 3.58067 3.60286 3.68784 3.69348 3.71477 3.75224 3.75257 3.75656 3.77071 3.77965 3.78569 3.79944 3.80443 3.80789 3.81627 3.82165 3.85894 3.87863 3.89833 3.94584 3.95749 3.97207 3.98095 4.00057 4.00698 4.03137 4.03856 4.06022 4.06487 4.07019 4.08931 4.10237 4.12457 4.14293 4.15206 4.20497 4.28591 4.29664 4.34525 4.46113 4.49715 4.61664 4.67268 4.85533 4.90568 4.92137 4.93691 4.98918 5.01524 5.05952 5.08401 5.11228 5.13639 5.14572 5.15195 5.20958 5.27229 5.32416 5.36068 5.37300 5.42655 5.48796 5.66500 5.71372 5.76457 5.82546 6.33127 6.35638 6.37161 6.43480 6.52440 6.74158 8.21830 17.40620 17.42851 17.55956 23.58820 23.64339 23.70622 23.80635 23.86513 23.89247 23.91488 23.91754 23.92003 23.92437 23.95635 23.98003 24.05144 24.08014 24.09337 24.18068 35.60732 35.63273 35.69966 49.88248 49.92615 49.92949 49.95048 49.96054 49.97514 66.76033 66.79297 189.33653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S F F O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.379661 -0.058861 -0.053525 -0.212571 -0.050313 0.040753 -0.063404 -0.172676 -0.175803 -0.154883 -0.073172 -0.105129 1.092610 -0.223601 -0.571185 0.269891 -0.451827 -0.231667 -0.708468 -0.502100 -0.577216 -0.317568 0.092055 0.149218 -0.109662 -0.294036 -0.232525 -0.283566 0.253157 0.140517 0.448859 0.117010 0.219096 0.145713 0.128468 0.280393 0.251252 0.143500 0.139960 0.156610 0.143946 0.160556 0.162455 0.167065 0.194117 0.178539 0.168361 -0.00000 1.77666992e+00 4.04975968e-01 2.33674714e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5158 1.0293 5.9394 7.5319 -156.9796 -166.3128 -180.7190 0.2288 -14.5437 2.8267 11.0242 1.6910 -12.7152 0.2288 -14.5437 2.8267 128.2520 -18.9514 33.8192 -10.5241 29.3589 7.6315 -9.4113 -19.7732 35.0430 2.7033 -7284.8330 -3514.0571 -1889.8793 251.3947 -194.1854 82.2921 52.3465 -31.8759 0.2939 -1972.1772 -1720.9727 -952.5023 1.1673 -40.3336 -6.6089 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-CIBELES2-338 APULGAR Optimization pyrimisulfan CONF58 gas EM64L-G16RevC.01 135 C1[X(C16H19F2N3O6S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 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Optimization pyrimisulfan CONF58 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 19 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanilides/pyrimisulfan/gas/CONF58/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 4 4 5 5 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 18 19 19 20 22 23 24 25 26 26 26 27 27 27 28 28 28 6 7 10 22 22 22 15 37 19 26 23 27 24 28 14 31 21 23 21 24 14 15 17 16 21 29 18 19 20 30 20 32 33 34 35 36 25 25 38 39 40 41 42 43 44 45 46 47 1.4585 1.4579 1.6668 1.8706 1.3606 1.3489 1.4105 0.9699 1.4256 1.4187 1.3364 1.4392 1.3334 1.4428 1.4321 1.028 1.3273 1.3418 1.3329 1.3402 1.4069 1.5366 1.3937 1.4057 1.5293 1.0957 1.3959 1.5176 1.3895 1.0818 1.3907 1.0849 1.0917 1.0983 1.0839 1.0893 1.3904 1.3936 1.0794 1.0984 1.0904 1.0966 1.0915 1.0916 1.0878 1.0905 1.0907 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 6 7 7 10 15 19 23 24 1 1 14 21 21 14 14 15 10 10 13 4 4 4 13 13 21 14 14 18 13 13 20 16 16 20 5 5 5 16 16 33 17 17 18 11 11 12 1 1 1 2 2 3 8 8 11 9 9 12 23 23 24 5 5 5 39 39 40 8 8 8 42 42 43 9 9 9 45 45 46 1 1 1 1 1 1 4 5 8 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 7 10 22 10 22 22 37 26 27 28 14 31 31 23 24 15 17 17 13 16 16 13 21 29 21 29 29 18 19 19 20 30 30 20 32 32 16 33 34 33 34 34 18 35 35 12 15 15 2 3 36 3 36 36 11 25 25 12 25 25 24 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 122.5514 109.3759 106.9386 109.0117 106.309 100.3031 106.3831 114.5799 118.3832 118.3166 123.3418 111.971 113.5563 116.6416 116.7328 121.5451 119.3851 119.0377 118.5011 120.8366 120.5706 111.3042 110.4616 108.396 110.958 108.3596 107.2149 118.4563 123.324 118.1942 120.5007 118.7045 120.7451 121.3472 118.9282 119.7234 115.7621 105.2752 109.3186 109.6952 108.4896 108.041 119.7241 120.1213 120.1532 126.1017 116.4442 117.454 108.3915 108.3139 109.2111 108.5206 110.1 112.2137 119.5899 117.9663 122.4437 119.7259 118.0496 122.2243 115.8546 122.1313 122.0122 111.2718 106.7688 111.5191 109.124 108.7849 109.3194 110.7886 110.7452 104.9286 109.5233 110.4267 110.3612 110.9274 110.8473 105.0169 109.5121 110.2438 110.2258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 6 6 7 7 22 22 6 6 6 7 7 7 10 10 10 37 37 37 26 26 26 19 19 19 27 27 23 23 23 28 28 24 24 24 1 1 31 31 23 23 21 21 24 24 21 21 15 15 17 17 14 14 14 17 17 17 14 14 15 15 10 10 13 13 4 4 13 13 29 29 14 14 19 19 14 14 14 18 18 18 13 13 30 30 16 16 32 32 8 8 11 11 9 9 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 15 15 15 19 19 19 26 26 26 23 23 27 27 27 24 24 28 28 28 14 14 14 14 21 21 23 23 21 21 24 24 14 14 14 14 15 15 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 25 25 25 25 25 25 25 25 14 31 14 31 14 31 2 3 36 2 3 36 2 3 36 13 21 29 16 33 34 39 40 41 11 25 42 43 44 12 25 45 46 47 13 16 13 16 12 15 8 25 11 15 9 25 10 16 10 16 4 21 29 4 21 29 20 30 20 30 18 19 18 19 11 12 11 12 11 12 20 32 20 32 5 33 34 5 33 34 18 35 18 35 17 35 17 35 24 38 24 38 23 38 23 38 120.706 -20.6724 -15.7164 -157.0947 -127.0946 91.5271 55.236 -62.3224 175.1945 -172.2983 70.1433 -52.3398 -58.8344 -176.3928 61.1241 114.5894 -9.1405 -126.3336 56.7965 178.1098 -66.0455 55.8506 174.8297 -65.8147 -0.5508 179.3387 60.6015 -61.1368 179.7824 1.3331 -178.4809 59.0497 -62.8391 178.1368 -105.6778 77.7857 35.1639 -141.3725 -0.3546 179.524 -179.8461 0.2696 0.1091 -179.7684 -179.5759 0.2301 7.084 -176.3701 -174.9963 1.5496 155.2278 -81.325 36.129 -22.6989 100.7483 -141.7977 -1.0541 -178.5074 176.9182 -0.5352 175.4386 -6.4337 -1.0261 177.1016 12.2436 -167.8669 -111.6859 68.2036 130.1636 -49.9469 0.0084 -179.604 -178.2165 2.171 48.8052 -70.1064 172.0834 -133.0625 108.0259 -9.7843 0.0525 -179.5273 177.4535 -2.1263 0.4798 -179.9406 -179.9108 -0.3312 -179.8556 -0.3476 0.0305 179.5385 179.5177 0.0091 -0.2913 -179.8 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00158 0.00208 0.00414 0.00450 0.00479 0.00524 0.00763 0.00820 0.01010 0.01072 0.01231 0.01278 0.01542 0.01722 0.01728 0.01774 0.01865 0.01934 0.01983 0.02364 0.02408 0.02697 0.02733 0.02785 0.02944 0.03409 0.04214 0.04422 0.04670 0.04945 0.05782 0.06166 0.06935 0.07065 0.07539 0.07571 0.08388 0.08490 0.08514 0.08549 0.08604 0.08630 0.08694 0.09687 0.10003 0.10425 0.10619 0.11309 0.12168 0.12284 0.12421 0.12660 0.12839 0.13049 0.13158 0.13881 0.14536 0.14967 0.17306 0.17471 0.17874 0.17957 0.18176 0.18362 0.18419 0.18470 0.18627 0.18685 0.18693 0.18926 0.19183 0.19269 0.20170 0.20486 0.21099 0.21717 0.23105 0.23240 0.23602 0.23981 0.25161 0.25539 0.26508 0.26950 0.27865 0.28571 0.29043 0.30527 0.30835 0.31409 0.31520 0.31890 0.32409 0.32486 0.32939 0.33355 0.33557 0.33561 0.33787 0.33883 0.34001 0.34257 0.34409 0.34579 0.35251 0.35482 0.35581 0.35826 0.35942 0.36217 0.36546 0.36986 0.37231 0.37334 0.38874 0.39907 0.40797 0.41128 0.41556 0.43245 0.43933 0.45184 0.46442 0.47677 0.49650 0.49786 0.50547 0.52311 0.53756 0.58365 0.58874 0.59727 0.62063 0.75356 1.11049 Angle between quadratic step and forces= 78.42 degrees. 1 2 0.00063495 0.00000011 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.75610 2.75511 3.14986 3.53491 2.57114 2.54910 2.66555 1.83276 2.69406 2.68090 2.52551 2.71962 2.51982 2.72653 2.70626 1.94262 2.50828 2.53562 2.51882 2.53252 2.65867 2.90369 2.63378 2.65630 2.89001 2.07052 2.63791 2.86788 2.62587 2.04438 2.62798 2.05014 2.06294 2.07544 2.04819 2.05855 2.62742 2.63361 2.03976 2.07571 2.06057 2.07223 2.06259 2.06276 2.05556 2.06067 2.06121 2.05468 2.13893 1.90897 1.86643 1.90261 1.85544 1.75062 1.85674 1.99980 2.06618 2.06501 2.15272 1.95426 1.98193 2.03578 2.03737 2.12136 2.08366 2.07760 2.06823 2.10900 2.10435 1.94263 1.92792 1.89187 1.93658 1.89123 1.87125 2.06745 2.15241 2.06288 2.10313 2.07178 2.10740 2.11791 2.07569 2.08957 2.02043 1.83740 1.90797 1.91454 1.89350 1.88567 2.08958 2.09651 2.09707 2.20089 2.03233 2.04996 1.89179 1.89043 1.90609 1.89404 1.92161 1.95850 2.08724 2.05890 2.13705 2.08961 2.06035 2.13322 2.02204 2.13159 2.12951 1.94206 1.86347 1.94637 1.90457 1.89865 1.90798 1.93363 1.93287 1.83135 1.91154 1.92731 1.92617 1.93605 1.93465 1.83289 1.91135 1.92412 1.92380 2.10672 -0.36080 -0.27430 -2.74182 -2.21822 1.59745 0.96405 -1.08773 3.05772 -3.00717 1.22423 -0.91350 -1.02685 -3.07864 1.06682 1.99996 -0.15953 -2.20494 0.99129 3.10860 -1.15271 0.97478 3.05135 -1.14868 -0.00961 3.13005 1.05770 -1.06704 3.13779 0.02327 -3.11508 1.03061 -1.09675 3.10907 -1.84443 1.35762 0.61373 -2.46742 -0.00619 3.13328 -3.13891 0.00471 0.00190 -3.13755 -3.13419 0.00402 0.12364 -3.07824 -3.05426 0.02705 2.70924 -1.41939 0.63057 -0.39617 1.75839 -2.47484 -0.01840 -3.11554 3.08780 -0.00934 3.06198 -0.11229 -0.01791 3.09101 0.21369 -2.92983 -1.94929 1.19038 2.27178 -0.87174 0.00015 -3.13468 -3.11047 0.03789 0.85181 -1.22359 3.00342 -2.32238 1.88541 -0.17077 0.00092 -3.13334 3.09715 -0.03711 0.00837 -3.14056 -3.14004 -0.00578 -3.13907 -0.00607 0.00053 3.13354 3.13318 0.00016 -0.00508 -3.13810 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 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0.000000 C16H19F2N3O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 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0.2422949 0.1254980 0.1060373 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= 738 RedAO= T EigKep= 1.84D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 9.36D-07 NBFU= 734 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= 756 755 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1835.01928913239 -1835.01928913 1 1.829227925334e+03 -1.065403580749e+04 3.819201146146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245532615 LenY= 4244945093 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14574 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.53% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.81D-14 1.00D-09 XBig12= 2.80D+02 6.00D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.81D-14 1.00D-09 XBig12= 7.77D+01 1.43D+00. 141 vectors produced by pass 2 Test12= 6.81D-14 1.00D-09 XBig12= 6.96D-01 5.97D-02. 141 vectors produced by pass 3 Test12= 6.81D-14 1.00D-09 XBig12= 3.79D-03 4.35D-03. 141 vectors produced by pass 4 Test12= 6.81D-14 1.00D-09 XBig12= 1.22D-05 2.40D-04. 131 vectors produced by pass 5 Test12= 6.81D-14 1.00D-09 XBig12= 2.21D-08 7.98D-06. 56 vectors produced by pass 6 Test12= 6.81D-14 1.00D-09 XBig12= 2.82D-11 3.73D-07. 5 vectors produced by pass 7 Test12= 6.81D-14 1.00D-09 XBig12= 3.82D-14 2.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 897 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.769 12.687 262.398 -14.322 -3.693 197.868 423.019 22.785 403.074 -20.786 -6.671 313.976 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT197983.400S 2022-06-14T21:58:07.000 -89.07787 -24.72179 -24.71876 -19.19323 -19.19132 -19.14565 -19.13594 -19.13457 -19.13162 -14.35497 -14.34489 -14.34466 -10.37047 -10.30955 -10.30934 -10.28468 -10.25426 -10.24694 -10.24059 -10.23872 -10.23551 -10.22620 -10.20396 -10.20374 -10.20092 -10.19056 -10.18877 -10.18709 -8.14000 -6.10285 -6.10228 -6.10088 -1.29222 -1.23403 -1.13731 -1.12021 -1.11523 -1.05457 -1.05056 -1.02953 -1.01171 -0.95503 -0.91818 -0.87195 -0.83508 -0.79920 -0.78146 -0.76497 -0.75757 -0.73330 -0.72949 -0.72070 -0.67710 -0.66770 -0.65339 -0.64307 -0.61346 -0.60152 -0.58829 -0.58616 -0.58407 -0.57955 -0.57299 -0.54979 -0.52934 -0.52549 -0.52045 -0.51667 -0.50912 -0.50138 -0.50015 -0.49799 -0.49512 -0.48039 -0.47509 -0.46993 -0.46569 -0.46216 -0.45875 -0.45494 -0.44773 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6.74158 8.21830 17.40620 17.42851 17.55956 23.58820 23.64339 23.70622 23.80635 23.86513 23.89247 23.91488 23.91754 23.92003 23.92437 23.95635 23.98003 24.05144 24.08014 24.09337 24.18068 35.60732 35.63273 35.69966 49.88248 49.92615 49.92949 49.95048 49.96054 49.97514 66.76033 66.79297 189.33653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S F F O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.379661 -0.058861 -0.053525 -0.212571 -0.050312 0.040752 -0.063404 -0.172676 -0.175803 -0.154883 -0.073173 -0.105129 1.092610 -0.223601 -0.571185 0.269891 -0.451827 -0.231667 -0.708469 -0.502100 -0.577216 -0.317567 0.092055 0.149218 -0.109663 -0.294037 -0.232525 -0.283566 0.253157 0.140517 0.448859 0.117010 0.219096 0.145713 0.128468 0.280393 0.251252 0.143500 0.139960 0.156610 0.143946 0.160556 0.162455 0.167065 0.194117 0.178539 0.168361 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S F F O O O O O O N N N C C C C C C C C C C C C C C C C 0.379661 -0.058861 -0.053525 0.038681 -0.050312 0.040752 -0.063404 -0.172676 -0.175803 0.293976 -0.073173 -0.105129 1.092610 -0.223601 -0.318028 0.269891 -0.311311 -0.114657 -0.343660 -0.373632 -0.577216 -0.037174 0.092055 0.149218 0.033838 0.146479 0.257551 0.257451 -0.00000 1.77666944e+00 4.04974146e-01 2.33674782e+00 2.99768974e+02 1.26867961e+01 2.62398404e+02 -1.43221963e+01 -3.69260658e+00 1.97868424e+02 -2.1568 -0.8058 -0.0013 0.0009 0.0017 2.8402 18.4707 26.8937 38.6281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4674 26.8863 38.6262 50.7164 54.6371 58.7559 73.0512 79.3635 82.5248 98.1183 120.9743 132.1642 144.2706 153.2929 164.9901 179.2481 191.1653 201.3581 208.0899 221.3967 223.1396 244.1700 246.2683 251.8720 263.2842 273.2651 291.8330 299.8652 318.6571 350.2969 359.0344 382.8514 390.1317 421.4121 437.3202 448.5753 484.9594 509.3228 519.7771 522.1521 539.9921 548.1883 590.4590 613.3532 623.5427 634.8474 652.7106 689.9134 711.0552 719.1743 747.4979 754.8242 777.3094 784.8426 793.5778 848.1286 861.5175 886.7417 910.2418 928.2773 935.1178 941.1359 958.6071 993.6804 999.1277 1016.3122 1019.7676 1043.0041 1077.8988 1080.8101 1090.8626 1114.0428 1120.8431 1132.3578 1139.4751 1165.7935 1171.9703 1173.9009 1191.3937 1198.9719 1209.0100 1210.4494 1219.2014 1224.4858 1240.9474 1259.8621 1271.9873 1296.6597 1305.7379 1320.4889 1324.5880 1329.2298 1362.1469 1365.4897 1386.9109 1404.5851 1412.5436 1428.6012 1451.2059 1468.2427 1471.9858 1483.6092 1488.4667 1488.9430 1495.0457 1496.4408 1499.0370 1501.3993 1506.2842 1507.4692 1511.6043 1524.1606 1589.3643 1629.8124 1632.2508 1636.1516 2982.1612 2992.7798 3029.9002 3037.7887 3041.3793 3050.0568 3089.1301 3111.0293 3114.8173 3129.7991 3136.7051 3152.8255 3159.5791 3159.7398 3180.2051 3205.6034 3235.5742 3274.6316 3692.4567 5.3340 6.1569 5.9229 5.5176 8.8743 6.1674 6.5705 3.0521 6.6950 3.5432 7.3468 3.5059 2.4009 5.3812 2.6566 1.9214 2.2988 3.2846 12.7866 2.4708 2.5845 2.8547 4.7654 6.5390 1.9306 4.7458 7.4254 4.2256 4.4498 5.9332 5.6948 4.6705 3.9339 1.1968 4.8171 4.4586 5.5515 5.3842 7.7632 6.5428 4.6681 6.9266 7.6516 5.7124 5.6360 5.2146 4.7402 4.9444 11.0682 5.2819 3.6901 4.7518 1.9594 3.8487 1.9927 1.9225 4.8609 3.0937 3.1709 5.0296 2.5103 2.0870 2.2237 2.5477 1.8203 9.3155 1.9196 5.8982 2.9536 4.5786 8.7719 2.5805 5.5057 3.0920 6.9217 1.2693 1.2658 1.2984 1.5934 1.2569 1.5234 1.4806 3.7967 2.5346 2.3790 1.9807 1.4956 2.9271 2.7751 3.8375 2.1444 1.2821 1.2687 1.4824 2.7335 1.3802 2.1710 2.1490 1.5379 1.4813 1.2875 1.6580 1.1438 1.0447 1.1096 1.2394 1.0802 1.1734 1.0899 1.5837 1.5140 1.7672 9.3357 5.7086 5.4394 7.7704 1.0382 1.0696 1.0840 1.1021 1.0304 1.0300 1.0927 1.0990 1.1075 1.1079 1.0911 1.1055 1.0893 1.1046 1.0927 1.0928 1.0941 1.0798 1.0654 0.0011 0.0026 0.0052 0.0084 0.0156 0.0125 0.0207 0.0113 0.0269 0.0201 0.0633 0.0361 0.0294 0.0745 0.0426 0.0364 0.0495 0.0785 0.3262 0.0714 0.0758 0.1003 0.1703 0.2444 0.0788 0.2088 0.3726 0.2239 0.2662 0.4290 0.4325 0.4033 0.3528 0.1252 0.5428 0.5286 0.7693 0.8229 1.2357 1.0510 0.8020 1.2264 1.5717 1.2662 1.2911 1.2383 1.1898 1.3866 3.2971 1.6096 1.2148 1.5951 0.6975 1.3968 0.7394 0.8148 2.1257 1.4333 1.5479 2.5535 1.2933 1.0891 1.2040 1.4821 1.0706 5.6691 1.1761 3.7804 2.0219 3.1513 6.1501 1.8869 4.0752 2.3359 5.2951 1.0164 1.0243 1.0542 1.3326 1.0645 1.3120 1.2782 3.3251 2.2390 2.1585 1.8523 1.4257 2.8996 2.7877 3.9424 2.2167 1.3347 1.3869 1.6285 3.0979 1.6043 2.5522 2.5841 1.9083 1.8814 1.6436 2.1501 1.4931 1.3645 1.4613 1.6353 1.4301 1.5584 1.4569 2.1204 2.0383 2.4188 13.8946 8.9342 8.5384 12.2558 5.4397 5.6445 5.8634 5.9920 5.6154 5.6457 6.1439 6.2672 6.3308 6.3940 6.3251 6.4746 6.4070 6.4978 6.5110 6.6163 6.7483 6.8220 8.5587 0.2983 0.6186 0.7665 0.2162 1.1696 0.2181 0.9004 3.9985 1.0493 0.2790 0.8628 0.0977 3.7121 1.6336 0.5671 1.1081 2.3341 4.6555 3.9167 5.3328 6.2349 7.6862 5.3287 6.6446 0.0802 2.6141 3.2262 7.8151 5.0368 1.5510 20.0011 2.0462 6.5852 43.6616 0.7947 12.1804 25.9593 7.5215 22.8980 22.2867 1.1909 56.4621 19.1658 52.0052 2.9520 13.4495 36.7281 10.6127 1.9274 36.2966 3.6816 8.9825 35.8963 31.6367 18.8296 30.5355 16.0344 42.6734 4.5973 8.9181 38.1040 51.5170 23.1363 15.6405 11.2476 32.4939 5.2193 18.8273 101.8256 121.2910 70.3740 69.3183 85.9141 64.1366 320.4604 2.8909 0.4498 2.6283 90.7763 1.9756 11.9955 10.6115 6.5006 361.3398 23.9732 8.4410 17.1892 125.2964 36.8477 83.0973 142.4386 26.8281 32.0558 80.3411 71.3287 15.8699 157.3284 44.5262 90.8011 12.6654 41.0809 58.4575 11.9494 11.6099 11.6055 5.7388 25.8907 1.5920 7.1873 133.6212 64.6164 19.7948 280.9702 14.3363 55.4740 629.5173 41.9152 65.7994 3.6860 46.4719 33.6714 20.7495 3.0210 21.5913 17.8653 9.7689 6.3089 19.4583 7.5515 16.1790 14.6045 4.8828 0.4151 777.6901 168.8005 -0.03 -0.00 0.02 -0.02 0.00 0.03 -0.06 0.04 0.09 0.01 -0.05 -0.07 0.08 0.01 0.04 -0.07 -0.02 0.01 -0.03 0.00 0.03 -0.04 0.11 0.17 -0.00 -0.08 -0.13 0.01 -0.01 -0.02 -0.02 0.03 0.05 -0.00 -0.06 -0.10 0.02 -0.02 -0.06 0.02 -0.01 -0.03 0.00 -0.03 -0.06 0.04 -0.00 -0.02 0.03 -0.02 -0.08 0.05 0.00 -0.04 0.06 0.00 0.03 0.04 -0.01 -0.07 -0.00 -0.02 -0.04 -0.02 0.02 0.06 -0.02 0.05 0.08 -0.01 -0.04 -0.07 -0.02 0.01 0.02 0.11 0.02 0.02 -0.04 0.16 0.25 0.01 -0.12 -0.21 -0.00 -0.03 -0.05 0.02 -0.02 -0.10 0.00 -0.02 -0.05 0.07 0.01 -0.03 0.03 -0.00 0.05 0.08 0.01 0.03 0.05 -0.00 -0.09 0.02 0.03 0.07 0.00 0.01 -0.01 -0.03 0.02 0.04 0.13 0.03 0.02 0.12 0.03 0.04 0.10 0.02 -0.01 -0.12 0.13 0.25 0.04 0.18 0.24 -0.05 0.21 0.33 0.06 -0.08 -0.22 -0.04 -0.16 -0.18 0.01 -0.16 -0.26 -0.06 0.05 -0.04 0.03 -0.04 -0.15 -0.04 0.03 -0.04 -0.02 -0.07 -0.09 0.09 -0.09 0.03 -0.10 0.12 -0.13 -0.07 0.07 0.07 -0.02 0.06 0.06 -0.02 0.11 0.17 -0.02 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 0.00 0.02 0.00 -0.04 -0.06 0.02 -0.04 -0.02 -0.01 -0.05 -0.06 0.05 -0.05 0.03 0.02 -0.05 -0.06 0.07 -0.06 0.03 0.08 -0.06 0.09 0.06 -0.05 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 -0.05 -0.02 0.04 0.05 -0.02 0.06 0.10 -0.02 0.08 0.11 0.17 -0.17 -0.05 -0.02 0.02 -0.00 -0.02 0.10 0.18 -0.02 -0.07 -0.04 0.01 -0.05 -0.08 -0.04 -0.04 -0.07 0.11 -0.06 0.08 0.03 0.00 0.13 0.13 -0.09 0.16 0.07 -0.06 -0.02 0.03 -0.06 0.00 -0.02 -0.05 -0.08 -0.02 0.13 0.18 0.26 -0.20 0.00 0.17 -0.18 -0.07 0.15 -0.20 -0.13 -0.03 0.04 -0.07 -0.01 -0.05 0.00 -0.02 0.04 0.02 -0.02 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Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H19F2N3O6S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrimisulfan CONF58 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 19 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 766 A 738 A 738 1174 766 109 109 3170.6505013002 47 47 47 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 -0.0630544246 0.000000 2.637489 0.000000 2.627637 2.199267 0.000000 5.060269 6.902024 7.652336 0.000000 3.505161 3.514680 4.159637 6.767264 0.000000 1.458468 2.997294 3.053148 4.950365 4.850692 0.000000 1.457940 3.813888 3.113121 5.386285 3.661777 2.557522 0.000000 7.964334 8.391727 10.065606 4.741880 8.779736 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4.481193 7.455483 7.227447 8.126308 0.000000 3.978676 2.746223 4.862920 6.045612 3.825186 4.298400 5.224966 6.215105 2.095607 2.990501 4.964539 2.694048 4.601043 3.925263 4.678198 4.636637 5.722933 5.753092 4.773878 6.225156 3.960563 3.685222 4.967308 2.719079 4.031177 3.422903 7.303306 1.090744 4.617418 6.434093 2.413078 6.478576 5.270618 5.616489 7.212223 3.867070 6.189417 4.533395 4.426905 3.164469 2.888117 7.297598 7.500160 8.177073 1.781396 0.000000 5.192746 3.329436 5.493227 7.305435 5.351227 5.144801 6.562696 6.691453 2.019125 4.556203 5.888144 3.743219 6.217288 5.636123 6.010051 6.404244 7.380608 7.539392 6.436146 7.975196 5.071828 4.608782 5.571311 3.240474 4.356674 4.941053 7.950157 1.087289 5.835841 7.999296 3.864467 8.256051 6.841069 7.272954 8.953702 4.973494 7.340004 4.509263 5.910577 4.390772 4.546579 8.160842 8.136523 8.706388 1.786563 1.786599 0.000000 C16H19F2N3O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2822,-.4215,-1.394;-2.6987,-2.5224,.1452;-4.3749,-1.9957,-1.1774;2.2316,1.7539,-2.1007;-3.0899,.5042,1.8888;-1.6593,-1.2935,-2.3833;-3.0516,.7604,-1.7638;5.4799,-.6567,.3737;1.5359,-2.9546,1.3753;-1.1541,.0032,-.2428;3.4591,.109,-.4554;1.4579,-1.0537,.0612;.4684,1.8165,-.4236;-.7815,1.3584,.0318;1.3569,.9553,-1.3346;-1.6111,2.1918,.8019;.8949,3.0973,-.0772;-1.1559,3.4724,1.1204;-2.996,1.7857,1.2713;.0871,3.9257,.6922;2.1454,-.0702,-.5189;-3.4228,-1.4904,-.3665;4.1536,-.7829,.2675;2.1626,-1.9414,.7763;3.5459,-1.8503,.919;-2.241,.3264,3.0115;6.12,.4366,-.309;.1083,-3.0736,1.2039;.7097,.3964,-2.0196;1.8469,3.4474,-.4535;-.3634,-.6533,-.2187;-1.7873,4.1198,1.7198;-3.6762,1.7446,.4185;-3.3669,2.5516,1.9657;.4217,4.9235,.9515;-3.8441,-.8923,.4406;3.1291,1.5417,-1.8008;4.1105,-2.569,1.4933;-2.4157,1.1015,3.7699;-2.4806,-.649,3.4358;-1.1832,.3467,2.7231;5.7414,1.3942,.0529;5.9614,.3654,-1.3867;7.1771,.3331,-.0744;-.1505,-3.1732,.1492;-.4066,-2.2093,1.6252;-.1663,-3.9756,1.7454; 0.2422949 0.1254980 0.1060373 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= 738 RedAO= T EigKep= 1.84D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 9.36D-07 NBFU= 734 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= 756 755 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1835.01928913230 -1835.01928913243 -0.000000000126 -1835.01928913 2 1.829227925800e+03 -1.065403581566e+04 3.819201153852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245532615 LenY= 4244945093 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. PT2219.200S 2022-06-14T21:59:45.000 -89.07787 -24.72179 -24.71876 -19.19323 -19.19132 -19.14565 -19.13594 -19.13457 -19.13162 -14.35497 -14.34489 -14.34466 -10.37047 -10.30955 -10.30934 -10.28468 -10.25426 -10.24694 -10.24059 -10.23872 -10.23551 -10.22620 -10.20396 -10.20374 -10.20092 -10.19056 -10.18877 -10.18709 -8.14000 -6.10285 -6.10228 -6.10088 -1.29222 -1.23403 -1.13731 -1.12021 -1.11523 -1.05457 -1.05056 -1.02953 -1.01171 -0.95503 -0.91818 -0.87195 -0.83508 -0.79920 -0.78146 -0.76497 -0.75757 -0.73330 -0.72949 -0.72070 -0.67710 -0.66770 -0.65339 -0.64307 -0.61346 -0.60152 -0.58829 -0.58616 -0.58407 -0.57955 -0.57299 -0.54979 -0.52934 -0.52549 -0.52045 -0.51667 -0.50912 -0.50138 -0.50015 -0.49799 -0.49512 -0.48039 -0.47509 -0.46993 -0.46569 -0.46216 -0.45875 -0.45494 -0.44773 -0.44256 -0.43796 -0.43652 -0.42182 -0.41632 -0.41181 -0.39469 -0.39193 -0.38958 -0.38658 -0.38165 -0.37985 -0.37149 -0.36557 -0.36219 -0.34532 -0.34435 -0.33904 -0.32830 -0.32117 -0.31773 -0.31001 -0.30400 -0.29679 -0.28081 -0.27387 -0.26481 -0.25439 -0.05941 -0.04366 -0.03552 -0.02879 -0.01353 -0.00503 0.00129 0.00661 0.01154 0.01539 0.01852 0.02350 0.02475 0.03148 0.03468 0.03906 0.04208 0.04430 0.04504 0.04828 0.05371 0.05492 0.06146 0.06268 0.06547 0.06783 0.07274 0.07412 0.07922 0.08304 0.08465 0.08837 0.09107 0.09680 0.09718 0.10231 0.10242 0.10553 0.10713 0.11076 0.11325 0.11793 0.12148 0.12661 0.12830 0.13158 0.13252 0.13598 0.13760 0.13928 0.14130 0.14604 0.15022 0.15384 0.15515 0.15707 0.16223 0.16503 0.16581 0.16948 0.17023 0.17158 0.17375 0.17673 0.17934 0.18164 0.18315 0.18557 0.18778 0.19042 0.19289 0.19560 0.20248 0.20315 0.20610 0.20884 0.21033 0.21193 0.21452 0.21907 0.22025 0.22180 0.22635 0.22903 0.23107 0.23460 0.23797 0.24021 0.24308 0.24639 0.24922 0.25325 0.25640 0.25998 0.26397 0.26525 0.26629 0.26932 0.27167 0.27688 0.27759 0.28077 0.28556 0.28639 0.28964 0.29156 0.29589 0.29907 0.30090 0.30579 0.30807 0.31134 0.31631 0.31938 0.32394 0.32593 0.32820 0.32929 0.33329 0.33360 0.33720 0.34120 0.34222 0.34726 0.35058 0.35301 0.35633 0.35742 0.35909 0.36385 0.36705 0.36966 0.37104 0.37474 0.37888 0.38532 0.38893 0.39459 0.39606 0.39780 0.40365 0.40838 0.41241 0.41591 0.41907 0.41975 0.42532 0.42809 0.43359 0.43737 0.43971 0.44182 0.44855 0.45010 0.45511 0.45924 0.46280 0.46533 0.48474 0.49105 0.49529 0.49835 0.51211 0.51478 0.51735 0.52841 0.53094 0.53583 0.53957 0.54850 0.55194 0.55744 0.56222 0.56783 0.56991 0.57370 0.58072 0.58966 0.59197 0.59902 0.60265 0.60958 0.61787 0.62205 0.62306 0.62561 0.63085 0.63890 0.64447 0.64649 0.65390 0.66175 0.66591 0.67292 0.67685 0.68560 0.68903 0.69280 0.69905 0.70561 0.70949 0.71594 0.72276 0.72499 0.72762 0.73219 0.73823 0.74309 0.74722 0.75069 0.75314 0.76058 0.76164 0.77206 0.77491 0.77674 0.78628 0.78984 0.79810 0.80185 0.80891 0.82561 0.83023 0.83301 0.84278 0.85032 0.85359 0.86013 0.88052 0.88244 0.89742 0.90521 0.91161 0.91884 0.92211 0.93283 0.94368 0.94575 0.95157 0.95339 0.96302 0.97637 0.98091 0.98561 0.99100 0.99382 1.00168 1.00536 1.01057 1.01998 1.02720 1.03037 1.03750 1.04598 1.05090 1.05461 1.06156 1.06806 1.07571 1.07979 1.08050 1.09058 1.09839 1.11279 1.12342 1.12648 1.13319 1.14481 1.15108 1.16171 1.16870 1.17335 1.18352 1.18878 1.19606 1.20207 1.21322 1.21878 1.22539 1.22920 1.24265 1.24568 1.25729 1.27084 1.27686 1.27808 1.28842 1.29413 1.30624 1.30926 1.31642 1.32529 1.33130 1.33404 1.34175 1.35751 1.36549 1.36701 1.38192 1.39550 1.40426 1.41183 1.42127 1.42861 1.44053 1.44636 1.45387 1.45953 1.46779 1.47723 1.48962 1.49546 1.49632 1.50335 1.51546 1.51875 1.52336 1.52596 1.53286 1.53922 1.54511 1.55038 1.55898 1.56773 1.56985 1.57620 1.58070 1.58471 1.58961 1.59847 1.60833 1.61477 1.61813 1.62387 1.63313 1.64095 1.64321 1.64579 1.66002 1.67001 1.67931 1.68312 1.69064 1.69513 1.70431 1.71227 1.71888 1.73044 1.73132 1.73666 1.73754 1.74711 1.75579 1.75947 1.76437 1.76809 1.77266 1.78062 1.78568 1.80376 1.81349 1.81667 1.82439 1.83104 1.84166 1.84441 1.86153 1.87700 1.88932 1.90079 1.90819 1.92058 1.92287 1.92338 1.92877 1.93101 1.93981 1.94717 1.95289 1.96347 1.97471 1.98074 1.99500 2.00464 2.01299 2.02089 2.03027 2.04446 2.05409 2.06695 2.08021 2.08315 2.08661 2.09181 2.09853 2.10581 2.11841 2.12435 2.13497 2.15519 2.15941 2.16664 2.17208 2.17903 2.18384 2.19543 2.23110 2.23226 2.24983 2.25201 2.26074 2.26577 2.29584 2.31483 2.33165 2.34911 2.37299 2.38480 2.40733 2.42186 2.42597 2.43130 2.44334 2.45716 2.47316 2.47799 2.48218 2.48972 2.50088 2.50567 2.51017 2.51498 2.52250 2.53231 2.55007 2.56481 2.57347 2.58025 2.59461 2.60731 2.61624 2.62176 2.63564 2.66077 2.67136 2.68340 2.69357 2.70743 2.70942 2.71317 2.72600 2.73698 2.74859 2.75566 2.76439 2.76859 2.77151 2.77712 2.78414 2.79457 2.79740 2.80151 2.81185 2.82482 2.82611 2.83766 2.84797 2.85334 2.85896 2.86899 2.87536 2.88630 2.88906 2.89651 2.89993 2.91284 2.92591 2.93993 2.95276 2.96173 2.96569 2.98515 2.98947 2.99935 3.00418 3.02744 3.03384 3.03703 3.05162 3.05952 3.06793 3.07729 3.10808 3.10995 3.13250 3.13904 3.14707 3.16174 3.16694 3.18412 3.19377 3.19952 3.21121 3.21779 3.22579 3.23430 3.25202 3.26580 3.30430 3.31714 3.33541 3.35382 3.36663 3.37938 3.42659 3.43506 3.45339 3.48804 3.50936 3.52211 3.56227 3.58067 3.60286 3.68784 3.69348 3.71477 3.75224 3.75257 3.75656 3.77071 3.77965 3.78569 3.79944 3.80443 3.80789 3.81627 3.82165 3.85894 3.87863 3.89833 3.94584 3.95749 3.97207 3.98095 4.00057 4.00698 4.03137 4.03856 4.06022 4.06487 4.07019 4.08931 4.10237 4.12457 4.14293 4.15206 4.20497 4.28591 4.29664 4.34525 4.46113 4.49715 4.61664 4.67268 4.85533 4.90568 4.92137 4.93691 4.98918 5.01524 5.05952 5.08401 5.11228 5.13639 5.14572 5.15195 5.20958 5.27229 5.32416 5.36068 5.37300 5.42655 5.48796 5.66500 5.71372 5.76457 5.82546 6.33127 6.35638 6.37161 6.43480 6.52440 6.74158 8.21830 17.40620 17.42851 17.55956 23.58820 23.64339 23.70622 23.80635 23.86513 23.89247 23.91488 23.91754 23.92003 23.92437 23.95635 23.98003 24.05144 24.08014 24.09337 24.18068 35.60732 35.63273 35.69966 49.88248 49.92615 49.92949 49.95048 49.96054 49.97514 66.76033 66.79297 189.33653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S F F O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.379661 -0.058861 -0.053525 -0.212571 -0.050313 0.040753 -0.063404 -0.172676 -0.175803 -0.154883 -0.073172 -0.105129 1.092610 -0.223601 -0.571185 0.269891 -0.451827 -0.231667 -0.708469 -0.502100 -0.577216 -0.317568 0.092055 0.149218 -0.109663 -0.294036 -0.232525 -0.283566 0.253157 0.140517 0.448859 0.117010 0.219096 0.145713 0.128468 0.280393 0.251252 0.143500 0.139960 0.156610 0.143946 0.160556 0.162455 0.167065 0.194117 0.178539 0.168361 -0.00000 4.5158 1.0293 5.9394 7.5319 -156.9796 -166.3128 -180.7190 0.2288 -14.5437 2.8267 11.0242 1.6910 -12.7152 0.2288 -14.5437 2.8267 128.2520 -18.9515 33.8192 -10.5241 29.3589 7.6315 -9.4113 -19.7732 35.0430 2.7033 -7284.8331 -3514.0572 -1889.8794 251.3947 -194.1854 82.2921 52.3464 -31.8759 0.2938 -1972.1772 -1720.9727 -952.5024 1.1673 -40.3336 -6.6089 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-338 APULGAR 2022-06-14T00:00:00.000 0 Wavefunction pyrimisulfan CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1835.0192891 RMSD=8.981e-09 Dipole=1.1265432,-0.5033161,2.6941643 Quadrupole=8.0260641,1.0296447,-9.0557089,8.0843425,-4.9874424,6.0377065 PG=C01 [X(C16H19F2N3O6S1)] 0 -1.6202594438 -0.1873579574 -2.1275189127 0 -1.0708247791 -2.766772087 -2.0944761013 0 -2.6631574382 -2.1762231812 -3.4917966934 0 1.2567792281 3.3752837623 0.0257471961 0 -3.0666337312 -1.7955963615 0.630691323 0 -0.5619642784 0.0061252307 -3.112254246 0 -2.8393712981 0.6121915444 -2.118766481 0 5.0412476345 1.2908227478 1.9797813306 0 2.6910441602 -2.3384603568 0.206903337 0 -0.9589462214 -0.1858849666 -0.5974877792 0 2.9892154089 1.6329021804 0.9651057545 0 1.7944051154 -0.2113617213 0.0737999791 0 -0.4439696847 1.787637502 0.7415881972 0 -1.3352324201 0.7470876354 0.4217562504 0 0.83130094 2.0345411614 -0.0792386468 0 -2.5334786916 0.5863876254 1.1388586188 0 -0.742994598 2.6428898994 1.8006548385 0 -2.8052409606 1.4683362885 2.1861923452 0 -3.5683229522 -0.4727945739 0.8066009802 0 -1.9199187603 2.4866472159 2.522656381 0 1.949951951 1.0835783722 0.3486977317 0 -2.1638564644 -1.9726579323 -2.2553269444 0 3.9685247164 0.8008196022 1.3511017865 0 2.7810436246 -1.0322507289 0.4594101673 0 3.9172176584 -0.5693355987 1.1205175878 0 -2.3443462302 -2.3052059194 1.7402946663 0 5.110361895 2.7097308827 2.2102472638 0 1.5329268498 -2.8193739849 -0.5066855796 0 0.6107928023 1.8231341753 -1.1314673791 0 -0.0622160218 3.4541414073 2.0215362885 0 0.0478308467 -0.3930248434 -0.6134422047 0 -3.7248072868 1.3472642296 2.7489748136 0 -4.0599685944 -0.2239722657 -0.1357900061 0 -4.3303686001 -0.4754040568 1.5974816603 0 -2.1499439671 3.1600122225 3.3402192941 0 -2.8959677057 -2.1810977248 -1.4760820822 0 2.1106487645 3.356128582 0.4852723353 0 4.7113360894 -1.2331695412 1.4267703719 0 -2.9473020922 -2.2714001263 2.6578046633 0 -2.1036245005 -3.3432705428 1.5090657314 0 -1.4159392027 -1.7459821029 1.9070656968 0 4.275640352 3.042696201 2.8296768475 0 5.1037655116 3.2557366057 1.265078361 0 6.0536172951 2.8636424451 2.7296679816 0 1.4519874358 -2.3427028955 -1.48410115 0 0.6216840599 -2.6367540932 0.0642857278 0 1.6966172103 -3.8880983517 -0.6217107486 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H19F2N3O6S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6203,-.1874,-2.1275;-1.0708,-2.7668,-2.0945;-2.6632,-2.1762,-3.4918;1.2568,3.3753,.0257;-3.0666,-1.7956,.6307;-.562,.0061,-3.1123;-2.8394,.6122,-2.1188;5.0412,1.2908,1.9798;2.691,-2.3385,.2069;-.9589,-.1859,-.5975;2.9892,1.6329,.9651;1.7944,-.2114,.0738;-.444,1.7876,.7416;-1.3352,.7471,.4218;.8313,2.0345,-.0792;-2.5335,.5864,1.1389;-.743,2.6429,1.8007;-2.8052,1.4683,2.1862;-3.5683,-.4728,.8066;-1.9199,2.4866,2.5227;1.95,1.0836,.3487;-2.1639,-1.9727,-2.2553;3.9685,.8008,1.3511;2.781,-1.0323,.4594;3.9172,-.5693,1.1205;-2.3443,-2.3052,1.7403;5.1104,2.7097,2.2102;1.5329,-2.8194,-.5067;.6108,1.8231,-1.1315;-.0622,3.4541,2.0215;.0478,-.393,-.6134;-3.7248,1.3473,2.749;-4.06,-.224,-.1358;-4.3304,-.4754,1.5975;-2.1499,3.16,3.3402;-2.896,-2.1811,-1.4761;2.1106,3.3561,.4853;4.7113,-1.2332,1.4268;-2.9473,-2.2714,2.6578;-2.1036,-3.3433,1.5091;-1.4159,-1.746,1.9071;4.2756,3.0427,2.8297;5.1038,3.2557,1.2651;6.0536,2.8636,2.7297;1.452,-2.3427,-1.4841;.6217,-2.6368,.0643;1.6966,-3.8881,-.6217; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrimisulfan CONF58 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 19 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 766 A 738 A 738 1174 766 109 109 3170.6505013002 47 47 47 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 -0.0630544246 0.000000 2.637489 0.000000 2.627637 2.199267 0.000000 5.060269 6.902024 7.652336 0.000000 3.505161 3.514680 4.159637 6.767264 0.000000 1.458468 2.997294 3.053148 4.950365 4.850692 0.000000 1.457940 3.813888 3.113121 5.386285 3.661777 2.557522 0.000000 7.964334 8.391727 10.065606 4.741880 8.779736 7.679535 8.908580 0.000000 5.353887 4.430740 6.509545 5.893794 5.798720 5.205377 6.685849 4.673141 0.000000 1.666833 2.985711 3.904204 4.240258 2.922660 2.553138 2.547001 6.695171 4.313126 0.000000 5.841655 6.723251 8.143877 2.630518 6.967047 5.646428 6.672671 2.314610 4.054072 4.619271 0.000000 4.062796 4.409205 6.036889 3.627034 5.142920 3.968718 5.192059 4.053555 2.312191 2.834117 2.371351 0.000000 3.676417 5.401746 6.209552 2.434255 4.441872 4.247330 3.911681 5.645136 5.209499 2.439901 3.443931 3.074453 0.000000 2.730061 4.329959 5.062117 3.712514 3.083285 3.692722 2.955484 6.586546 5.077172 1.432092 4.447555 3.291554 1.406906 0.000000 3.891328 5.543634 6.448824 1.410548 5.510703 3.905745 4.433575 4.745138 4.760637 2.898941 2.430754 2.448483 1.536565 2.569513 0.000000 3.478775 4.882365 5.393682 4.835599 2.493258 4.721815 3.272057 7.653748 6.059613 2.467885 5.623658 4.527840 2.442718 1.405651 3.860395 0.000000 4.920411 6.674126 7.410865 2.772326 5.144733 5.578707 4.886757 5.942864 6.256718 3.714793 3.955706 4.191322 1.393734 2.417886 2.526360 2.805888 0.000000 4.770074 6.266456 6.748523 4.980359 3.625075 5.936656 4.389399 7.851210 6.972692 3.727483 5.924007 5.332948 2.786474 2.407148 4.321713 1.395921 2.404387 0.000000 3.533481 4.462743 4.711392 6.220856 1.425637 4.962357 3.204113 8.866307 6.558965 2.977017 6.889150 5.418874 3.856859 2.573502 5.140830 1.517618 4.321818 2.500711 0.000000 5.372544 7.045373 7.646464 4.137105 4.819969 6.304700 5.089379 7.083964 7.064372 4.219146 5.220579 5.203110 2.416453 2.789571 3.813590 2.429473 1.389550 1.390669 3.797417 0.000000 4.526957 5.469862 6.830555 2.415926 5.790967 4.410081 5.408161 3.501356 3.504236 3.311871 1.327322 1.332904 2.526049 3.303180 1.529327 4.579596 3.433889 5.112366 5.751811 4.655169 0.000000 1.870596 1.360591 1.348925 6.745704 3.029102 2.686255 2.675148 8.972178 5.455864 2.718970 7.065791 4.918824 5.106793 3.905177 5.455637 4.266829 6.306593 5.654990 3.687481 6.540186 5.748473 0.000000 6.656711 7.070697 8.734739 3.967114 7.533513 6.409245 7.643495 1.336441 3.577181 5.389857 1.341790 2.717132 4.562392 5.384831 3.661982 6.509000 5.078753 6.857613 7.663070 6.236050 2.271432 7.635745 0.000000 5.174699 4.936374 6.823491 4.683781 5.899777 5.001071 6.398457 3.580045 1.333433 3.977549 2.720681 1.340153 4.293263 4.484550 3.673806 5.596945 5.265400 6.359346 6.383415 6.224040 2.275896 5.718933 2.359104 0.000000 6.431120 6.328150 8.194929 4.882261 7.107589 6.189554 7.585543 2.337085 2.338374 5.184163 2.394826 2.393762 4.971807 5.459805 4.212181 6.553435 5.700751 7.104873 7.492742 6.736259 2.682902 7.095428 1.390369 1.393644 0.000000 4.468732 4.066985 5.243382 6.940875 1.418669 5.662717 4.862984 8.218015 5.263796 3.446169 6.675065 4.928555 4.621711 3.474673 5.677045 2.959529 5.201117 3.827645 2.393248 4.873816 5.644590 4.013497 7.046361 5.434216 6.527216 0.000000 8.515316 9.312883 10.808027 4.479409 9.468697 8.234913 9.291840 1.439164 5.945647 7.287281 2.684995 4.908437 5.818747 6.971109 4.899795 8.005296 5.868050 8.012391 9.349773 7.040754 4.012223 9.735521 2.384505 4.742740 3.655596 8.996839 0.000000 4.415563 3.050142 5.189572 6.223626 4.847443 4.377328 5.787179 5.948491 1.442818 3.626698 4.910164 2.684597 5.166320 4.669903 4.922955 5.553619 6.351375 6.667515 5.766620 7.018042 4.017291 4.176228 4.742290 2.384312 3.659960 4.510713 7.123957 0.000000 3.164141 4.982215 5.681968 2.040983 5.451961 2.932643 3.787450 5.439867 4.841234 2.604875 3.176272 2.644387 2.149912 2.712452 1.095674 4.070671 3.331978 4.775148 5.147077 4.494149 2.128657 4.834230 4.299144 3.923532 4.661308 5.832929 5.674437 4.774261 0.000000 5.736085 7.527192 8.298358 2.393562 6.206506 6.204383 5.738587 5.543197 6.665401 4.573096 3.707316 4.547156 2.135706 3.392345 2.688288 3.887193 1.081840 3.390386 5.402747 2.153654 3.530832 7.222091 4.872009 5.536432 5.730279 6.201395 5.229275 6.949344 3.613109 0.000000 2.262134 3.013225 4.337531 4.008774 3.635239 2.602928 3.407697 5.873190 3.382937 1.027989 3.904861 1.885690 2.614051 2.069869 2.606199 3.270010 3.958541 4.409381 3.885802 4.690380 2.593094 3.175309 4.544946 3.005008 4.243802 3.862515 6.574917 2.846766 2.344491 4.664323 0.000000 5.528506 6.886794 7.244949 6.028684 3.846803 6.793838 5.001923 8.799918 7.823672 4.604275 6.952832 6.328316 3.871360 3.389134 5.406409 2.142585 3.386615 1.084889 2.666443 2.146401 6.167151 6.204957 7.838368 7.295909 8.045233 4.032821 8.955823 7.456807 5.837954 4.287502 5.344834 0.000000 3.149683 4.386030 4.126154 6.422503 2.011022 4.598730 2.474111 9.465854 7.082702 3.135435 7.372310 5.858138 4.229872 2.945845 5.387819 2.147460 4.792811 3.135259 1.091663 4.358280 6.169567 3.338500 8.229080 6.914262 8.082888 3.285512 9.909867 6.176905 5.195963 5.845049 4.138931 3.301967 0.000000 4.615549 5.431901 5.618998 6.965226 2.067515 6.050980 4.149270 9.544260 7.396278 4.033386 7.643374 6.316975 4.577992 3.442043 5.979469 2.136949 4.757551 2.539827 1.098277 3.929372 6.590320 4.666870 8.400064 7.223397 8.261900 2.704229 9.982382 6.655821 6.094712 5.817068 4.905466 2.239366 1.772164 0.000000 6.432854 8.113395 8.684195 4.757923 5.721881 7.355481 6.063598 7.553668 7.967812 5.302739 5.863803 6.131358 3.398035 3.873421 4.674099 3.408318 2.148763 2.150107 4.650624 1.083855 5.483605 7.593065 6.852593 7.084403 7.459595 5.697908 7.361497 8.007201 5.422628 2.486774 5.752019 2.473018 5.213654 4.583409 0.000000 2.454954 2.014093 2.029120 7.097477 2.148542 3.592851 2.866829 9.327197 5.837114 2.916308 7.425724 5.318044 5.165386 3.822559 5.797872 3.824695 6.216362 5.170963 2.929335 6.223377 6.121345 1.089338 8.000378 6.106917 7.467235 3.265696 10.080205 4.578453 5.333854 7.212448 3.550676 5.566634 2.642276 3.796537 7.230544 0.000000 5.770845 7.366600 8.319448 0.969857 7.305181 5.595318 6.230001 3.884257 5.730854 4.810472 1.992895 3.605039 3.008644 4.322641 1.924057 5.446702 3.222145 5.533793 6.856721 4.599175 2.282315 7.360587 3.275816 4.439366 4.367665 7.312508 3.520177 6.281288 2.685794 2.662903 4.417979 6.573616 7.160961 7.576566 5.132430 7.718419 0.000000 7.335925 6.941505 8.914304 5.927451 7.838806 7.067269 8.543382 2.604842 2.606017 6.111181 3.375382 3.373886 6.014310 6.441464 5.291566 7.475361 6.701742 8.023328 8.337598 7.681897 3.762287 7.834089 2.166704 2.168452 1.079394 7.143543 4.039743 4.044327 5.718394 6.716504 5.159127 8.920503 8.966374 9.075008 8.368901 8.197328 5.358325 0.000000 5.385499 5.133296 6.156898 7.515788 2.085622 6.646092 5.580536 8.773031 6.148363 4.347397 7.304180 5.779673 5.139489 4.087781 6.349045 3.262729 5.453799 3.772032 2.654732 4.869579 6.369533 4.984165 7.679497 6.259583 7.237535 1.098418 9.483561 5.512416 6.616935 6.442855 4.816656 3.702372 3.637878 2.502551 5.531881 4.135192 7.872220 7.826117 0.000000 4.839233 3.792696 5.165627 7.657122 2.023419 5.912002 5.417395 8.529103 5.068937 3.964460 7.141093 5.202257 5.446989 4.301593 6.329088 3.970396 6.145767 4.909412 3.298247 5.920224 6.113504 4.006602 7.353192 5.504777 6.640499 1.090409 9.443097 4.190731 6.405639 7.115812 4.223476 5.115342 4.032723 3.631923 6.756327 3.299933 7.980614 7.134633 1.783339 0.000000 4.330003 4.144086 5.557731 6.075372 2.087196 5.384489 4.877957 7.136017 4.484294 2.985889 5.631122 4.002778 3.845716 2.903111 4.825749 2.697959 4.441438 3.512821 2.732176 4.306750 4.665206 4.235124 5.982286 4.496641 5.517764 1.096578 7.908091 3.959063 5.106752 5.374659 3.213421 3.950678 3.671602 3.194387 5.163475 3.718266 6.363164 6.167428 1.784585 1.783997 0.000000 8.352764 9.304939 10.739882 4.133541 9.063862 8.241949 9.000991 2.092257 6.192474 7.040603 2.668152 4.933587 5.311309 6.523020 4.619701 7.433466 5.138621 7.282277 8.830587 6.228034 3.924567 9.616557 2.703057 4.945420 4.012040 8.579687 1.091476 7.281323 5.532549 4.431634 6.444658 8.178518 9.431198 9.378631 6.446902 9.862025 3.206503 4.521173 8.968838 9.122478 7.495114 0.000000 8.281131 9.256499 10.604675 4.043456 9.626725 7.862666 9.029516 2.091792 6.183526 7.215981 2.682331 4.938804 5.762527 6.961696 4.642463 8.091283 5.903137 8.160615 9.450781 7.176708 3.937584 9.620171 2.706065 4.942770 4.007489 9.307217 1.091563 7.266155 5.289857 5.224841 6.511895 9.153574 9.901759 10.150605 7.545308 10.053301 3.094661 4.508927 9.864513 9.775116 8.242323 1.783016 0.000000 9.580671 10.282588 11.835921 5.530156 10.454338 9.276819 10.376011 2.015188 6.688282 8.339402 3.744190 5.886440 6.879599 8.025046 5.987483 9.025230 6.863361 8.984521 10.363963 7.985127 5.067318 10.759500 3.240879 5.571516 4.351885 9.910683 1.087758 7.950302 6.753915 6.184946 7.606033 9.895320 10.955767 10.966232 8.231587 11.101027 4.563645 4.503680 10.362933 10.322608 8.815871 1.789766 1.789128 0.000000 3.807650 2.630014 4.581809 5.917188 5.018925 3.496266 5.248806 6.171206 2.096372 3.354184 4.916007 2.662127 5.060441 4.576865 4.638874 5.598520 6.361109 6.791102 5.826439 7.123656 3.917464 3.715649 4.924741 2.694608 4.000779 4.980992 7.249759 1.090462 4.264523 6.941593 2.555572 7.637669 6.057113 6.813120 8.156461 4.350965 6.065389 4.508613 6.042699 4.754215 4.481193 7.455483 7.227447 8.126308 0.000000 3.978676 2.746223 4.862920 6.045612 3.825186 4.298400 5.224966 6.215105 2.095607 2.990501 4.964539 2.694048 4.601043 3.925263 4.678198 4.636637 5.722933 5.753092 4.773878 6.225156 3.960563 3.685222 4.967308 2.719079 4.031177 3.422903 7.303306 1.090744 4.617418 6.434093 2.413078 6.478576 5.270618 5.616489 7.212223 3.867070 6.189417 4.533395 4.426905 3.164469 2.888117 7.297598 7.500160 8.177073 1.781396 0.000000 5.192746 3.329436 5.493227 7.305435 5.351227 5.144801 6.562696 6.691453 2.019125 4.556203 5.888144 3.743219 6.217288 5.636123 6.010051 6.404244 7.380608 7.539392 6.436146 7.975196 5.071828 4.608782 5.571311 3.240474 4.356674 4.941053 7.950157 1.087289 5.835841 7.999296 3.864467 8.256051 6.841069 7.272954 8.953702 4.973494 7.340004 4.509263 5.910577 4.390772 4.546579 8.160842 8.136523 8.706388 1.786563 1.786599 0.000000 C16H19F2N3O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2822,-.4215,-1.394;-2.6987,-2.5224,.1452;-4.3749,-1.9957,-1.1774;2.2316,1.7539,-2.1007;-3.0899,.5042,1.8888;-1.6593,-1.2935,-2.3833;-3.0516,.7604,-1.7638;5.4799,-.6567,.3737;1.5359,-2.9546,1.3753;-1.1541,.0032,-.2428;3.4591,.109,-.4554;1.4579,-1.0537,.0612;.4684,1.8165,-.4236;-.7815,1.3584,.0318;1.3569,.9553,-1.3346;-1.6111,2.1918,.8019;.8949,3.0973,-.0772;-1.1559,3.4724,1.1204;-2.996,1.7857,1.2713;.0871,3.9257,.6922;2.1454,-.0702,-.5189;-3.4228,-1.4904,-.3665;4.1536,-.7829,.2675;2.1626,-1.9414,.7763;3.5459,-1.8503,.919;-2.241,.3264,3.0115;6.12,.4366,-.309;.1083,-3.0736,1.2039;.7097,.3964,-2.0196;1.8469,3.4474,-.4535;-.3634,-.6533,-.2187;-1.7873,4.1198,1.7198;-3.6762,1.7446,.4185;-3.3669,2.5516,1.9657;.4217,4.9235,.9515;-3.8441,-.8923,.4406;3.1291,1.5417,-1.8008;4.1105,-2.569,1.4933;-2.4157,1.1015,3.7699;-2.4806,-.649,3.4358;-1.1832,.3467,2.7231;5.7414,1.3942,.0529;5.9614,.3654,-1.3867;7.1771,.3331,-.0744;-.1505,-3.1732,.1492;-.4066,-2.2093,1.6252;-.1663,-3.9756,1.7454; 0.2422949 0.1254980 0.1060373 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= 738 RedAO= T EigKep= 1.84D-06 NBF= 738 NBsUse= 734 1.00D-06 EigRej= 9.36D-07 NBFU= 734 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= 756 755 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1835.01928913230 -1835.01928913233 -0.000000000033 -1835.01928913 2 1.829227925799e+03 -1.065403581566e+04 3.819201153852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245532615 LenY= 4244945093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6478 266.76 0.0231 0.000 109 110 0.69272 -1834.84848385 2 Singlet-A 4.8476 255.76 0.0127 0.000 108 110 0.59368 108 112 -0.14113 109 111 0.21758 109 112 -0.10877 109 113 -0.22463 3 Singlet-A 5.0993 243.14 0.0275 0.000 107 110 0.11113 108 110 -0.32420 108 111 0.13997 108 112 -0.21507 108 113 0.16416 109 111 0.47974 109 113 -0.18467 4 Singlet-A 5.2286 237.13 0.0053 0.000 108 110 0.10991 108 112 0.26568 109 111 0.42709 109 112 0.20211 109 113 0.38649 5 Singlet-A 5.2596 235.73 0.0623 0.000 104 110 0.11823 105 110 0.13401 106 110 0.24989 107 110 0.53418 108 110 0.11152 109 112 -0.23286 109 113 0.15564 6 Singlet-A 5.3718 230.81 0.0728 0.000 103 110 -0.11714 104 110 0.16003 105 110 -0.13079 106 111 -0.10070 107 110 0.26815 107 111 0.10348 108 111 0.34579 109 111 -0.11513 109 112 0.40146 109 113 -0.10845 7 Singlet-A 5.3881 230.11 0.0198 0.000 102 110 -0.17082 104 110 0.44458 106 110 0.39558 107 110 -0.29526 8 Singlet-A 5.4180 228.84 0.0345 0.000 103 110 -0.19797 105 110 -0.33610 106 112 -0.10936 107 111 0.41463 108 111 0.13076 109 112 -0.31937 9 Singlet-A 5.4926 225.73 0.0081 0.000 102 110 0.12064 104 110 -0.31330 105 110 0.12548 106 110 0.26830 107 111 -0.13868 108 111 0.44678 108 112 0.19560 109 113 0.10112 10 Singlet-A 5.5300 224.20 0.0229 0.000 102 110 0.11741 103 110 -0.13521 104 110 -0.24878 106 110 0.40683 107 111 0.19024 108 111 -0.27418 108 112 -0.18949 108 113 -0.12320 109 112 0.21798 PT75006S 2022-06-14T22:56:09.000 -89.07787 -24.72179 -24.71876 -19.19323 -19.19132 -19.14565 -19.13594 -19.13457 -19.13162 -14.35497 -14.34489 -14.34466 -10.37047 -10.30955 -10.30934 -10.28468 -10.25426 -10.24694 -10.24059 -10.23872 -10.23551 -10.22620 -10.20396 -10.20374 -10.20092 -10.19056 -10.18877 -10.18709 -8.14000 -6.10285 -6.10228 -6.10088 -1.29222 -1.23403 -1.13731 -1.12021 -1.11523 -1.05457 -1.05056 -1.02953 -1.01171 -0.95503 -0.91818 -0.87195 -0.83508 -0.79920 -0.78146 -0.76497 -0.75757 -0.73330 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0.62205 0.62306 0.62561 0.63085 0.63890 0.64447 0.64649 0.65390 0.66175 0.66591 0.67292 0.67685 0.68560 0.68903 0.69280 0.69905 0.70561 0.70949 0.71594 0.72276 0.72499 0.72762 0.73219 0.73823 0.74309 0.74722 0.75069 0.75314 0.76058 0.76164 0.77206 0.77491 0.77674 0.78628 0.78984 0.79810 0.80185 0.80891 0.82561 0.83023 0.83301 0.84278 0.85032 0.85359 0.86013 0.88052 0.88244 0.89742 0.90521 0.91161 0.91884 0.92211 0.93283 0.94368 0.94575 0.95157 0.95339 0.96302 0.97637 0.98091 0.98561 0.99100 0.99382 1.00168 1.00536 1.01057 1.01998 1.02720 1.03037 1.03750 1.04598 1.05090 1.05461 1.06156 1.06806 1.07571 1.07979 1.08050 1.09058 1.09839 1.11279 1.12342 1.12648 1.13319 1.14481 1.15108 1.16171 1.16870 1.17335 1.18352 1.18878 1.19606 1.20207 1.21322 1.21878 1.22539 1.22920 1.24265 1.24568 1.25729 1.27084 1.27686 1.27808 1.28842 1.29413 1.30624 1.30926 1.31642 1.32529 1.33130 1.33404 1.34175 1.35751 1.36549 1.36701 1.38192 1.39550 1.40426 1.41183 1.42127 1.42861 1.44053 1.44636 1.45387 1.45953 1.46779 1.47723 1.48962 1.49546 1.49632 1.50335 1.51546 1.51875 1.52336 1.52596 1.53286 1.53922 1.54511 1.55038 1.55898 1.56773 1.56985 1.57620 1.58070 1.58471 1.58961 1.59847 1.60833 1.61477 1.61813 1.62387 1.63313 1.64095 1.64321 1.64579 1.66002 1.67001 1.67931 1.68312 1.69064 1.69513 1.70431 1.71227 1.71888 1.73044 1.73132 1.73666 1.73754 1.74711 1.75579 1.75947 1.76437 1.76809 1.77266 1.78062 1.78568 1.80376 1.81349 1.81667 1.82439 1.83104 1.84166 1.84441 1.86153 1.87700 1.88932 1.90079 1.90819 1.92058 1.92287 1.92338 1.92877 1.93101 1.93981 1.94717 1.95289 1.96347 1.97471 1.98074 1.99500 2.00464 2.01299 2.02089 2.03027 2.04446 2.05409 2.06695 2.08021 2.08315 2.08661 2.09181 2.09853 2.10581 2.11841 2.12435 2.13497 2.15519 2.15941 2.16664 2.17208 2.17903 2.18384 2.19543 2.23110 2.23226 2.24983 2.25201 2.26074 2.26577 2.29584 2.31483 2.33165 2.34911 2.37299 2.38480 2.40733 2.42186 2.42597 2.43130 2.44334 2.45716 2.47316 2.47799 2.48218 2.48972 2.50088 2.50567 2.51017 2.51498 2.52250 2.53231 2.55007 2.56481 2.57347 2.58025 2.59461 2.60731 2.61624 2.62176 2.63564 2.66077 2.67136 2.68340 2.69357 2.70743 2.70942 2.71317 2.72600 2.73698 2.74859 2.75566 2.76439 2.76859 2.77151 2.77712 2.78414 2.79457 2.79740 2.80151 2.81185 2.82482 2.82611 2.83766 2.84797 2.85334 2.85896 2.86899 2.87536 2.88630 2.88906 2.89651 2.89993 2.91284 2.92591 2.93993 2.95276 2.96173 2.96569 2.98515 2.98947 2.99935 3.00418 3.02744 3.03384 3.03703 3.05162 3.05952 3.06793 3.07729 3.10808 3.10995 3.13250 3.13904 3.14707 3.16174 3.16694 3.18412 3.19377 3.19952 3.21121 3.21779 3.22579 3.23430 3.25202 3.26580 3.30430 3.31714 3.33541 3.35382 3.36663 3.37938 3.42659 3.43506 3.45339 3.48804 3.50936 3.52211 3.56227 3.58067 3.60286 3.68784 3.69348 3.71477 3.75224 3.75257 3.75656 3.77071 3.77965 3.78569 3.79944 3.80443 3.80789 3.81627 3.82165 3.85894 3.87863 3.89833 3.94584 3.95749 3.97207 3.98095 4.00057 4.00698 4.03137 4.03856 4.06022 4.06487 4.07019 4.08931 4.10237 4.12457 4.14293 4.15206 4.20497 4.28591 4.29664 4.34525 4.46113 4.49715 4.61664 4.67268 4.85533 4.90568 4.92137 4.93691 4.98918 5.01524 5.05952 5.08401 5.11228 5.13639 5.14572 5.15195 5.20958 5.27229 5.32416 5.36068 5.37300 5.42655 5.48796 5.66500 5.71372 5.76457 5.82546 6.33127 6.35638 6.37161 6.43480 6.52440 6.74158 8.21830 17.40620 17.42851 17.55956 23.58820 23.64339 23.70622 23.80635 23.86513 23.89247 23.91488 23.91754 23.92003 23.92437 23.95635 23.98003 24.05144 24.08014 24.09337 24.18068 35.60732 35.63273 35.69966 49.88248 49.92615 49.92949 49.95048 49.96054 49.97514 66.76033 66.79297 189.33653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S F F O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.379661 -0.058861 -0.053525 -0.212571 -0.050313 0.040753 -0.063404 -0.172676 -0.175803 -0.154883 -0.073172 -0.105129 1.092610 -0.223601 -0.571185 0.269891 -0.451827 -0.231667 -0.708469 -0.502100 -0.577216 -0.317568 0.092055 0.149218 -0.109663 -0.294036 -0.232525 -0.283566 0.253157 0.140517 0.448859 0.117010 0.219096 0.145713 0.128468 0.280393 0.251252 0.143500 0.139960 0.156610 0.143946 0.160556 0.162455 0.167065 0.194117 0.178539 0.168361 -0.00000 4.5158 1.0293 5.9394 7.5319 -156.9796 -166.3128 -180.7190 0.2288 -14.5437 2.8267 11.0242 1.6910 -12.7152 0.2288 -14.5437 2.8267 128.2520 -18.9515 33.8192 -10.5241 29.3589 7.6315 -9.4113 -19.7732 35.0430 2.7033 -7284.8331 -3514.0572 -1889.8794 251.3947 -194.1854 82.2921 52.3464 -31.8759 0.2938 -1972.1772 -1720.9727 -952.5024 1.1673 -40.3336 -6.6089 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-338 APULGAR 2022-06-14T00:00:00.000 0 Electronic spectrum pyrimisulfan CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1835.0192891 RMSD=8.982e-09 PG=C01 [X(C16H19F2N3O6S1)] 0 -1.6202594438 -0.1873579574 -2.1275189127 0 -1.0708247791 -2.766772087 -2.0944761013 0 -2.6631574382 -2.1762231812 -3.4917966934 0 1.2567792281 3.3752837623 0.0257471961 0 -3.0666337312 -1.7955963615 0.630691323 0 -0.5619642784 0.0061252307 -3.112254246 0 -2.8393712981 0.6121915444 -2.118766481 0 5.0412476345 1.2908227478 1.9797813306 0 2.6910441602 -2.3384603568 0.206903337 0 -0.9589462214 -0.1858849666 -0.5974877792 0 2.9892154089 1.6329021804 0.9651057545 0 1.7944051154 -0.2113617213 0.0737999791 0 -0.4439696847 1.787637502 0.7415881972 0 -1.3352324201 0.7470876354 0.4217562504 0 0.83130094 2.0345411614 -0.0792386468 0 -2.5334786916 0.5863876254 1.1388586188 0 -0.742994598 2.6428898994 1.8006548385 0 -2.8052409606 1.4683362885 2.1861923452 0 -3.5683229522 -0.4727945739 0.8066009802 0 -1.9199187603 2.4866472159 2.522656381 0 1.949951951 1.0835783722 0.3486977317 0 -2.1638564644 -1.9726579323 -2.2553269444 0 3.9685247164 0.8008196022 1.3511017865 0 2.7810436246 -1.0322507289 0.4594101673 0 3.9172176584 -0.5693355987 1.1205175878 0 -2.3443462302 -2.3052059194 1.7402946663 0 5.110361895 2.7097308827 2.2102472638 0 1.5329268498 -2.8193739849 -0.5066855796 0 0.6107928023 1.8231341753 -1.1314673791 0 -0.0622160218 3.4541414073 2.0215362885 0 0.0478308467 -0.3930248434 -0.6134422047 0 -3.7248072868 1.3472642296 2.7489748136 0 -4.0599685944 -0.2239722657 -0.1357900061 0 -4.3303686001 -0.4754040568 1.5974816603 0 -2.1499439671 3.1600122225 3.3402192941 0 -2.8959677057 -2.1810977248 -1.4760820822 0 2.1106487645 3.356128582 0.4852723353 0 4.7113360894 -1.2331695412 1.4267703719 0 -2.9473020922 -2.2714001263 2.6578046633 0 -2.1036245005 -3.3432705428 1.5090657314 0 -1.4159392027 -1.7459821029 1.9070656968 0 4.275640352 3.042696201 2.8296768475 0 5.1037655116 3.2557366057 1.265078361 0 6.0536172951 2.8636424451 2.7296679816 0 1.4519874358 -2.3427028955 -1.48410115 0 0.6216840599 -2.6367540932 0.0642857278 0 1.6966172103 -3.8880983517 -0.6217107486 Gaussian 16 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H19F2N3O6S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6203,-.1874,-2.1275;-1.0708,-2.7668,-2.0945;-2.6632,-2.1762,-3.4918;1.2568,3.3753,.0257;-3.0666,-1.7956,.6307;-.562,.0061,-3.1123;-2.8394,.6122,-2.1188;5.0412,1.2908,1.9798;2.691,-2.3385,.2069;-.9589,-.1859,-.5975;2.9892,1.6329,.9651;1.7944,-.2114,.0738;-.444,1.7876,.7416;-1.3352,.7471,.4218;.8313,2.0345,-.0792;-2.5335,.5864,1.1389;-.743,2.6429,1.8007;-2.8052,1.4683,2.1862;-3.5683,-.4728,.8066;-1.9199,2.4866,2.5227;1.95,1.0836,.3487;-2.1639,-1.9727,-2.2553;3.9685,.8008,1.3511;2.781,-1.0323,.4594;3.9172,-.5693,1.1205;-2.3443,-2.3052,1.7403;5.1104,2.7097,2.2102;1.5329,-2.8194,-.5067;.6108,1.8231,-1.1315;-.0622,3.4541,2.0215;.0478,-.393,-.6134;-3.7248,1.3473,2.749;-4.06,-.224,-.1358;-4.3304,-.4754,1.5975;-2.1499,3.16,3.3402;-2.896,-2.1811,-1.4761;2.1106,3.3561,.4853;4.7113,-1.2332,1.4268;-2.9473,-2.2714,2.6578;-2.1036,-3.3433,1.5091;-1.4159,-1.746,1.9071;4.2756,3.0427,2.8297;5.1038,3.2557,1.2651;6.0536,2.8636,2.7297;1.452,-2.3427,-1.4841;.6217,-2.6368,.0643;1.6966,-3.8881,-.6217; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/sulfonanili #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrimisulfan CONF58 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 19 19 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1439 A 1271 A 1271 1847 1439 109 109 3170.6505013002 47 47 47 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 -0.0630544246 0.000000 2.637489 0.000000 2.627637 2.199267 0.000000 5.060269 6.902024 7.652336 0.000000 3.505161 3.514680 4.159637 6.767264 0.000000 1.458468 2.997294 3.053148 4.950365 4.850692 0.000000 1.457940 3.813888 3.113121 5.386285 3.661777 2.557522 0.000000 7.964334 8.391727 10.065606 4.741880 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0 0 0 0 0 0 0 400.24950639999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;2;3;10;11;12;4;5;6;7;8;9;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0F0F0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2822,-.4215,-1.394;-2.6987,-2.5224,.1452;-4.3749,-1.9957,-1.1774;2.2316,1.7539,-2.1007;-3.0899,.5042,1.8888;-1.6593,-1.2935,-2.3833;-3.0516,.7604,-1.7638;5.4799,-.6567,.3737;1.5359,-2.9546,1.3753;-1.1541,.0032,-.2428;3.4591,.109,-.4554;1.4579,-1.0537,.0612;.4684,1.8165,-.4236;-.7815,1.3584,.0318;1.3569,.9553,-1.3346;-1.6111,2.1918,.8019;.8949,3.0973,-.0772;-1.1559,3.4724,1.1204;-2.996,1.7857,1.2713;.0871,3.9257,.6922;2.1454,-.0702,-.5189;-3.4228,-1.4904,-.3665;4.1536,-.7829,.2675;2.1626,-1.9414,.7763;3.5459,-1.8503,.919;-2.241,.3264,3.0115;6.12,.4366,-.309;.1083,-3.0736,1.2039;.7097,.3964,-2.0196;1.8469,3.4474,-.4535;-.3634,-.6533,-.2187;-1.7873,4.1198,1.7198;-3.6762,1.7446,.4185;-3.3669,2.5516,1.9657;.4217,4.9235,.9515;-3.8441,-.8923,.4406;3.1291,1.5417,-1.8008;4.1105,-2.569,1.4933;-2.4157,1.1015,3.7699;-2.4806,-.649,3.4358;-1.1832,.3467,2.7231;5.7414,1.3942,.0529;5.9614,.3654,-1.3867;7.1771,.3331,-.0744;-.1505,-3.1732,.1492;-.4066,-2.2093,1.6252;-.1663,-3.9756,1.7454; 0.2422949 0.1254980 0.1060373 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= 1271 RedAO= T EigKep= 1.16D-06 NBF= 1271 NBsUse= 1266 1.00D-06 EigRej= 6.84D-07 NBFU= 1266 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= 1416 1416 1416 1416 1416 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1835.02462104850 -1835.16666392612 -0.142042877621 -1835.16231408127 0.004349844853 -1835.16970613906 -0.007392057793 -1835.16986326929 -0.000157130226 -1835.16988900072 -0.000025731426 -1835.16989380230 -0.000004801579 -1835.16989429572 -0.000000493426 -1835.16989435391 -0.000000058191 -1835.16989435740 -0.000000003487 -1835.16989435756 -0.000000000164 -1835.16989435742 0.000000000146 -1835.16989436 12 1.828614961585e+03 -1.065460324606e+04 3.820230943239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242543859 LenY= 4240471699 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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3.80941 3.81627 3.82907 3.82993 3.83932 3.84576 3.85644 3.85829 3.86409 3.86908 3.88648 3.89385 3.90238 3.90678 3.90837 3.92157 3.93088 3.95152 3.96529 3.97692 3.98466 4.00372 4.02842 4.03125 4.03851 4.05386 4.06856 4.08883 4.10214 4.11470 4.12137 4.13050 4.13968 4.15215 4.16533 4.18943 4.19018 4.19676 4.20985 4.22210 4.22437 4.22929 4.23231 4.25006 4.25706 4.26382 4.27620 4.28242 4.28750 4.30292 4.31764 4.32187 4.32742 4.33013 4.33429 4.34067 4.34255 4.34959 4.35746 4.36724 4.37810 4.38074 4.38681 4.39151 4.39250 4.40377 4.41186 4.42702 4.43565 4.43658 4.45148 4.46208 4.46712 4.46989 4.47576 4.48388 4.49427 4.50346 4.50634 4.50945 4.52051 4.52737 4.54145 4.55182 4.55584 4.56432 4.57716 4.58099 4.58799 4.59571 4.60095 4.60982 4.62630 4.64218 4.64875 4.65847 4.66069 4.66295 4.67250 4.68654 4.69836 4.69999 4.71305 4.72087 4.73164 4.73378 4.74519 4.76260 4.77030 4.78221 4.78931 4.80886 4.81044 4.82766 4.84069 4.85957 4.86874 4.88342 4.89382 4.89954 4.92253 4.94671 4.95815 4.96717 5.00094 5.01061 5.03264 5.03810 5.04471 5.05582 5.06333 5.06793 5.08237 5.08690 5.09511 5.10748 5.13953 5.14766 5.15255 5.16512 5.17727 5.19883 5.21078 5.22084 5.24169 5.25035 5.25547 5.25755 5.28153 5.28199 5.29749 5.31373 5.33281 5.33907 5.34796 5.35909 5.38449 5.39477 5.40306 5.41439 5.42417 5.43826 5.46054 5.47741 5.48481 5.49869 5.51778 5.53231 5.54191 5.54686 5.55297 5.56905 5.59630 5.62347 5.62524 5.64732 5.66199 5.66606 5.67720 5.69050 5.70615 5.72647 5.73658 5.75802 5.77116 5.77719 5.79724 5.80019 5.83677 5.83734 5.84587 5.85576 5.86894 5.87766 5.89041 5.91611 5.93115 5.93788 5.93888 5.94425 5.94481 5.95257 5.96141 5.97512 5.98409 6.02119 6.06038 6.10496 6.12619 6.17290 6.18252 6.28694 6.33655 6.35910 6.39249 6.46051 6.48221 6.49216 6.51117 6.53339 6.55906 6.57461 6.59008 6.59554 6.60180 6.60363 6.61712 6.62318 6.63598 6.64189 6.65255 6.67139 6.72338 6.73503 6.78392 6.82833 6.83230 6.87704 6.91297 6.91835 6.93720 7.08269 7.09375 7.10564 7.13142 7.15574 7.16544 7.17267 7.20753 7.23922 7.24499 7.24772 7.26614 7.28715 7.31445 7.32508 7.33282 7.33520 7.34351 7.35705 7.36323 7.36730 7.37752 7.38074 7.39702 7.39987 7.40827 7.44812 7.45599 7.46235 7.46420 7.47559 7.51131 7.52334 7.55270 7.57510 7.58420 7.62445 7.62763 7.66010 7.66661 7.67491 7.68192 7.68967 7.70888 7.72452 7.74418 7.79964 7.81451 7.85357 7.87569 7.88356 7.92042 7.92557 7.94120 7.94567 7.95945 7.96492 7.97743 7.98320 8.00420 8.00730 8.01444 8.05857 8.07533 8.09627 8.11519 8.13447 8.16321 8.24679 8.26779 8.28535 8.29687 8.34367 8.36411 8.40990 8.42774 8.44840 8.47895 8.51059 8.55475 8.58528 8.66377 8.73553 8.86896 8.89071 9.22713 9.39196 10.39207 10.43858 10.44686 10.56809 10.59476 10.68561 10.69601 10.71608 10.72400 10.97937 11.07154 11.19228 11.22684 11.30975 11.72537 14.36032 14.38005 14.39422 14.39876 14.40232 14.40466 14.44770 14.45975 14.46907 14.47500 14.49298 14.49719 14.50556 14.51750 14.52997 14.53886 14.54128 14.54506 14.57366 14.58599 14.66689 14.81239 14.86814 14.94339 14.99365 15.01708 15.05637 15.06762 15.09948 15.14973 17.88215 17.95899 18.18202 19.30114 19.30465 19.33334 19.35206 19.37561 19.40991 19.44164 19.45580 19.65977 19.80603 24.16113 24.28237 24.28471 24.29858 24.31610 24.42505 24.46377 24.59241 24.97157 24.97456 25.15905 25.21622 25.35978 25.38745 25.57895 25.77589 36.00961 36.30014 36.38266 50.08334 50.19945 50.25458 50.25906 50.26763 50.29217 66.98240 67.00686 190.27411 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S F F O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.565431 -0.348223 -0.375733 -0.745983 -0.412949 -0.393901 -0.416667 -0.653536 -0.699137 -0.307946 -1.074381 -1.056107 0.576310 -0.302913 0.369141 0.831031 -0.179679 -0.456716 -0.569220 -0.382239 0.732478 0.599973 0.837669 0.906385 -0.166903 -0.238037 -0.113116 -0.248632 0.192367 0.141918 0.554501 0.130233 0.199475 0.124313 0.135496 0.240931 0.297206 0.150128 0.129339 0.144435 0.203741 0.168216 0.169197 0.150015 0.204968 0.237845 0.149278 -0.00000 4.4822 0.8164 5.7233 7.3152 -156.0259 -165.3297 -179.2617 -0.2583 -13.7192 2.3108 10.8466 1.5427 -12.3893 -0.2583 -13.7192 2.3108 124.2628 -24.1037 29.1361 -10.9627 25.4497 7.8990 -10.0386 -20.4932 32.4783 2.3369 -7246.5224 -3511.0403 -1877.3512 235.1220 -172.1560 81.8179 45.3139 -24.3736 -1.2414 -1962.8180 -1709.3099 -945.7519 -0.2668 -34.6811 -4.4972 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-338 APULGAR 2022-06-14T00:00:00.000 0 Single Point pyrimisulfan CONF58 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1835.1698944 RMSD=6.417e-09 Dipole=1.1642471,-0.5163531,2.5808826 Quadrupole=8.086313,0.9370283,-9.0233412,7.5056214,-4.5406489,5.6415194 PG=C01 [X(C16H19F2N3O6S1)] 0 -1.6202594438 -0.1873579574 -2.1275189127 0 -1.0708247791 -2.766772087 -2.0944761013 0 -2.6631574382 -2.1762231812 -3.4917966934 0 1.2567792281 3.3752837623 0.0257471961 0 -3.0666337312 -1.7955963615 0.630691323 0 -0.5619642784 0.0061252307 -3.112254246 0 -2.8393712981 0.6121915444 -2.118766481 0 5.0412476345 1.2908227478 1.9797813306 0 2.6910441602 -2.3384603568 0.206903337 0 -0.9589462214 -0.1858849666 -0.5974877792 0 2.9892154089 1.6329021804 0.9651057545 0 1.7944051154 -0.2113617213 0.0737999791 0 -0.4439696847 1.787637502 0.7415881972 0 -1.3352324201 0.7470876354 0.4217562504 0 0.83130094 2.0345411614 -0.0792386468 0 -2.5334786916 0.5863876254 1.1388586188 0 -0.742994598 2.6428898994 1.8006548385 0 -2.8052409606 1.4683362885 2.1861923452 0 -3.5683229522 -0.4727945739 0.8066009802 0 -1.9199187603 2.4866472159 2.522656381 0 1.949951951 1.0835783722 0.3486977317 0 -2.1638564644 -1.9726579323 -2.2553269444 0 3.9685247164 0.8008196022 1.3511017865 0 2.7810436246 -1.0322507289 0.4594101673 0 3.9172176584 -0.5693355987 1.1205175878 0 -2.3443462302 -2.3052059194 1.7402946663 0 5.110361895 2.7097308827 2.2102472638 0 1.5329268498 -2.8193739849 -0.5066855796 0 0.6107928023 1.8231341753 -1.1314673791 0 -0.0622160218 3.4541414073 2.0215362885 0 0.0478308467 -0.3930248434 -0.6134422047 0 -3.7248072868 1.3472642296 2.7489748136 0 -4.0599685944 -0.2239722657 -0.1357900061 0 -4.3303686001 -0.4754040568 1.5974816603 0 -2.1499439671 3.1600122225 3.3402192941 0 -2.8959677057 -2.1810977248 -1.4760820822 0 2.1106487645 3.356128582 0.4852723353 0 4.7113360894 -1.2331695412 1.4267703719 0 -2.9473020922 -2.2714001263 2.6578046633 0 -2.1036245005 -3.3432705428 1.5090657314 0 -1.4159392027 -1.7459821029 1.9070656968 0 4.275640352 3.042696201 2.8296768475 0 5.1037655116 3.2557366057 1.265078361 0 6.0536172951 2.8636424451 2.7296679816 0 1.4519874358 -2.3427028955 -1.48410115 0 0.6216840599 -2.6367540932 0.0642857278 0 1.6966172103 -3.8880983517 -0.6217107486