Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization flusulfamide CONF17 gas EM64L-G16RevC.01 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 104 104 616 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C13H7Cl2F3N2O4S)] C1[X(C13H7Cl2F3N2O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 408.11630959999985 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0414,3.601,-1.926;.5549,-.1957,2.5503;-1.4988,-2.4135,-.3237;-1.5142,3.4013,1.1221;-3.3563,3.4044,.0051;-3.099,2.0479,1.6489;-1.0874,-3.2139,-1.4517;-2.7151,-2.6616,.4107;5.4793,-1.0103,-1.1134;5.3044,.3197,.5571;-.2898,-2.4991,.8446;4.8811,-.5335,-.1819;-1.4422,-.7115,-.8253;-2.0015,.2456,.0061;-1.8947,1.5889,-.311;.9869,-2.0002,.5788;-.7861,-.3513,-1.9899;-1.2239,1.9538,-1.4803;-.6828,.9894,-2.3159;1.512,-.9352,1.3186;1.7706,-2.5623,-.4263;-2.4721,2.6223,.6196;3.5327,-1.035,.073;2.7872,-.4588,1.0863;3.035,-2.0754,-.6934;-2.5284,-.0589,.8995;-.6586,-2.2787,1.7622;-.3628,-1.1015,-2.6429;-.175,1.2916,-3.221;1.3866,-3.4015,-.9872;3.1827,.3554,1.6759;3.6337,-2.5206,-1.4738; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4725501/Gau-22473.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4725501/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gaussi #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 flusulfamide CONF17 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 35 35 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 5 6 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 23 23 24 25 18 20 7 8 11 13 22 22 22 12 12 16 27 23 14 17 15 26 18 22 20 21 19 28 19 29 24 25 30 24 25 31 32 1.7162 1.7263 1.443 1.4423 1.6834 1.7753 1.333 1.3308 1.3351 1.2053 1.2055 1.3963 1.0132 1.461 1.3856 1.3844 1.3844 1.0809 1.3965 1.5057 1.3991 1.393 1.3836 1.0809 1.3861 1.0809 1.381 1.3809 1.08 1.3836 1.3848 1.0803 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 11 3 3 16 9 9 10 3 3 14 13 13 15 14 14 18 11 11 20 13 13 19 1 1 15 17 17 18 2 2 16 16 16 25 4 4 4 5 5 6 12 12 24 20 20 23 21 21 23 3 3 3 3 3 3 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 8 11 13 11 13 13 16 27 27 10 23 23 14 17 17 15 26 26 18 22 22 20 21 21 19 28 28 15 19 19 18 29 29 16 24 24 25 30 30 5 6 15 6 15 15 24 25 25 23 31 31 23 32 32 122.8912 108.031 107.571 104.0926 109.6113 102.8222 120.4271 110.8627 115.3005 125.4121 117.1983 117.3894 118.6743 120.1455 121.0879 120.1066 119.8733 120.0184 118.8418 119.6551 121.4885 120.9698 120.5039 118.5246 119.0599 120.8792 120.06 121.2853 118.0165 120.6982 120.1969 120.2181 119.5842 119.6871 118.9648 121.3481 120.8226 119.2246 119.9419 107.9442 107.3452 111.0066 107.2699 111.8859 111.1796 118.8224 119.5423 121.6338 118.4964 120.4079 121.0893 119.1433 120.14 120.6977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 13 13 7 7 8 8 11 11 3 3 27 27 9 9 10 10 3 3 17 17 3 3 14 14 13 13 26 26 14 14 22 22 14 14 14 18 18 18 11 11 21 21 11 11 20 20 13 13 28 28 1 1 15 15 2 2 16 16 16 16 30 30 12 12 25 25 12 12 24 24 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 23 23 23 23 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 16 27 16 27 16 27 14 17 14 17 14 17 20 21 20 21 24 25 24 25 15 26 15 26 19 28 19 28 18 22 18 22 1 19 1 19 4 5 6 4 5 6 2 24 2 24 25 30 25 30 18 29 18 29 17 29 17 29 23 31 23 31 23 32 23 32 20 31 20 31 21 32 21 32 63.3299 -157.7107 -164.5619 -25.6025 -50.2287 88.7307 169.4806 -13.9754 33.6298 -149.8262 -76.6247 99.9193 117.1366 -63.3492 -20.1258 159.3884 -176.4004 4.0316 3.7475 -175.8206 175.6296 -4.8394 -0.8806 178.6504 -175.9518 4.3839 0.5075 -179.1569 0.3661 -178.2679 -179.1642 2.2018 -179.402 0.5049 -0.7941 179.1129 116.2441 -123.0978 -3.18 -62.3527 58.3053 178.2231 -1.6802 178.2586 178.7962 -1.265 -179.9041 -1.1043 -0.3782 178.4216 0.369 -179.9692 -179.9638 -0.302 179.0309 -0.633 -0.879 179.4571 -178.3003 0.7938 1.7605 -179.1454 1.4609 179.8871 -177.3303 1.0959 179.8008 0.7131 -0.6405 -179.7282 178.6026 0.1855 -0.9529 -179.37 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 641 A 616 A 1004 641 2858.9792089618 32 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= 616 RedAO= T EigKep= 1.22D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 8.79D-07 NBFU= 613 Berny optimization. local minimum Step number 15 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00586 0.00811 0.00864 0.01299 0.01569 0.01654 0.01710 0.01883 0.02080 0.02164 0.02199 0.02225 0.02265 0.02281 0.02287 0.02288 0.02292 0.02297 0.02299 0.02321 0.02324 0.02330 0.02342 0.10741 0.10845 0.10870 0.11006 0.12757 0.13063 0.13722 0.15351 0.15882 0.15979 0.15997 0.16006 0.16070 0.18580 0.19681 0.22071 0.22338 0.22427 0.23154 0.23623 0.24477 0.24669 0.24814 0.24946 0.24988 0.25004 0.25005 0.25008 0.25154 0.25757 0.27467 0.29550 0.30200 0.31779 0.32682 0.33733 0.35241 0.35789 0.35890 0.35899 0.35986 0.36118 0.36144 0.38124 0.39636 0.43393 0.43873 0.44320 0.45213 0.45679 0.47211 0.47366 0.47806 0.48129 0.48444 0.48643 0.48651 0.50367 0.52523 0.56595 0.58519 0.60348 0.88329 0.98830 0.99195 1.02165 -6.82250536e-10 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 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 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 3.29543 3.31584 2.74880 2.74741 3.24345 3.39527 2.55108 2.54814 2.55173 2.31261 2.31312 2.66632 1.91951 2.79716 2.62622 2.62881 2.63035 2.04397 2.65441 2.86256 2.65886 2.64709 2.62561 2.04509 2.63434 2.04465 2.62006 2.61987 2.04360 2.62560 2.62894 2.04191 2.04254 2.15423 1.86647 1.87796 1.82235 1.90667 1.80506 2.07214 1.89287 1.99601 2.18135 2.04922 2.05261 2.07366 2.08531 2.12136 2.08984 2.09665 2.09669 2.07725 2.07585 2.13005 2.12279 2.08822 2.07211 2.07500 2.09879 2.10936 2.12520 2.05306 2.10492 2.09790 2.10296 2.08232 2.09538 2.07263 2.11515 2.10865 2.06512 2.10938 1.87783 1.86579 1.94914 1.86786 1.95441 1.94409 2.06866 2.08260 2.13192 2.06484 2.11693 2.10123 2.07333 2.11806 2.09165 1.04794 -2.91834 -2.92636 -0.60946 -0.93180 1.38510 2.85859 -0.36289 0.47983 -2.74165 -1.45319 1.60851 1.96087 -1.16827 -0.31018 2.84386 -3.10889 0.03062 0.02956 -3.11411 3.04995 -0.09534 -0.01003 3.12786 -3.05285 0.09746 0.00660 -3.12627 0.00205 -3.13142 -3.13584 0.01387 -3.13485 0.00918 -0.00164 -3.14080 2.08004 -2.09582 -0.00478 -1.05317 1.05415 -3.13800 -0.00537 -3.14123 3.12388 -0.01198 3.11774 -0.01526 -0.01176 3.13842 0.00476 -3.13882 3.13758 -0.00601 3.13126 -0.00837 -0.01267 3.13089 -3.11065 0.01038 0.02527 -3.13688 0.02112 -3.13840 -3.12928 -0.00562 3.12376 0.00254 -0.01569 -3.13691 3.13646 0.01252 -0.00729 -3.13123 -0.00000 -0.00000 -0.00001 -0.00001 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0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 3.29542 3.31584 2.74879 2.74740 3.24347 3.39525 2.55107 2.54814 2.55174 2.31261 2.31312 2.66632 1.91951 2.79717 2.62622 2.62881 2.63034 2.04397 2.65441 2.86256 2.65886 2.64709 2.62560 2.04509 2.63434 2.04465 2.62006 2.61987 2.04360 2.62560 2.62894 2.04191 2.04253 2.15423 1.86647 1.87796 1.82235 1.90666 1.80506 2.07214 1.89286 1.99600 2.18134 2.04922 2.05262 2.07366 2.08531 2.12135 2.08984 2.09665 2.09669 2.07726 2.07585 2.13004 2.12278 2.08822 2.07211 2.07501 2.09878 2.10936 2.12520 2.05307 2.10491 2.09791 2.10296 2.08232 2.09538 2.07264 2.11515 2.10865 2.06512 2.10938 1.87784 1.86579 1.94914 1.86786 1.95441 1.94409 2.06866 2.08260 2.13192 2.06485 2.11692 2.10123 2.07333 2.11806 2.09166 1.04786 -2.91844 -2.92643 -0.60955 -0.93188 1.38500 2.85850 -0.36298 0.47974 -2.74175 -1.45329 1.60842 1.96086 -1.16829 -0.31017 2.84387 -3.10891 0.03060 0.02954 -3.11413 3.04996 -0.09534 -0.01003 3.12786 -3.05286 0.09746 0.00660 -3.12627 0.00205 -3.13142 -3.13584 0.01387 -3.13486 0.00917 -0.00165 -3.14081 2.08004 -2.09581 -0.00478 -1.05317 1.05416 -3.13800 -0.00539 -3.14124 3.12386 -0.01199 3.11775 -0.01525 -0.01175 3.13843 0.00476 -3.13882 3.13757 -0.00601 3.13126 -0.00837 -0.01267 3.13089 -3.11064 0.01039 0.02528 -3.13688 0.02112 -3.13841 -3.12928 -0.00562 3.12377 0.00255 -0.01568 -3.13690 3.13646 0.01252 -0.00729 -3.13123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000652 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.075220e-10 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 1 2 3 3 3 3 4 5 6 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 23 23 24 25 18 20 7 8 11 13 22 22 22 12 12 16 27 23 14 17 15 26 18 22 20 21 19 28 19 29 24 25 30 24 25 31 32 1.7439 1.7547 1.4546 1.4539 1.7164 1.7967 1.35 1.3484 1.3503 1.2238 1.224 1.411 1.0158 1.4802 1.3897 1.3911 1.3919 1.0816 1.4047 1.5148 1.407 1.4008 1.3894 1.0822 1.394 1.082 1.3865 1.3864 1.0814 1.3894 1.3912 1.0805 1.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 11 3 3 16 9 9 10 3 3 14 13 13 15 14 14 18 11 11 20 13 13 19 1 1 15 17 17 18 2 2 16 16 16 25 4 4 4 5 5 6 12 12 24 20 20 23 21 21 23 3 3 3 3 3 3 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 8 11 13 11 13 13 16 27 27 10 23 23 14 17 17 15 26 26 18 22 22 20 21 21 19 28 28 15 19 19 18 29 29 16 24 24 25 30 30 5 6 15 6 15 15 24 25 25 23 31 31 23 32 32 123.4281 106.9408 107.5992 104.413 109.2443 103.4224 118.7247 108.4534 114.3632 124.9821 117.4116 117.606 118.8117 119.4796 121.545 119.7392 120.1292 120.1313 119.0178 118.9375 122.043 121.6269 119.6462 118.7232 118.8889 120.2516 120.8576 121.7651 117.6317 120.6031 120.2011 120.4905 119.3083 120.0567 118.7531 121.1894 120.8165 118.3229 120.8587 107.5917 106.9019 111.6778 107.0207 111.9794 111.3884 118.5256 119.3242 122.1501 118.3069 121.2909 120.3916 118.7933 121.3557 119.843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 13 13 7 7 8 8 11 11 3 3 27 27 9 9 10 10 3 3 17 17 3 3 14 14 13 13 26 26 14 14 22 22 14 14 14 18 18 18 11 11 21 21 11 11 20 20 13 13 28 28 1 1 15 15 2 2 16 16 16 16 30 30 12 12 25 25 12 12 24 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 23 23 23 23 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 16 27 16 27 16 27 14 17 14 17 14 17 20 21 20 21 24 25 24 25 15 26 15 26 19 28 19 28 18 22 18 22 1 19 1 19 4 5 6 4 5 6 2 24 2 24 25 30 25 30 18 29 18 29 17 29 17 29 23 31 23 31 23 32 23 32 20 31 20 31 21 32 21 60.0426 -167.2087 -167.6681 -34.9193 -53.3881 79.3606 163.7853 -20.7919 27.4923 -157.0849 -83.2617 92.1611 112.3498 -66.9367 -17.7723 162.9413 -178.1263 1.7546 1.6936 -178.4255 174.7494 -5.4625 -0.5748 179.2132 -174.9156 5.5842 0.3781 -179.1221 0.1175 -179.4172 -179.6706 0.7947 -179.6137 0.5257 -0.0942 -179.9548 119.1774 -120.0816 -0.2741 -60.3425 60.3985 -179.794 -0.3079 -179.9791 178.985 -0.6862 178.6332 -0.8746 -0.6739 179.8182 0.2728 -179.8411 179.7699 -0.3441 179.4077 -0.4797 -0.7261 179.3865 -178.2272 0.5946 1.4481 -179.73 1.2101 -179.8172 -179.2945 -0.3219 178.9785 0.1457 -0.8988 -179.7317 179.706 0.7174 -0.4175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0449920981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.11630959999985 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AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8261,-2.752,-1.451;-.5456,-.0424,2.5034;-.0179,2.7909,-.5271;3.5002,-1.7547,1.4226;4.8729,-.8809,-.0241;4.0214,.3472,1.5489;-.8228,3.0925,-1.7006;.89,3.7453,.0882;-5.353,-1.9871,-.9971;-4.3681,-3.0556,.6159;-1.1063,2.3651,.7298;-4.5223,-2.0769,-.1029;.8637,1.2595,-.852;1.9478,.9274,-.0484;2.5764,-.3038,-.2112;-1.9589,1.2566,.5421;.3917,.3925,-1.8321;2.0991,-1.1881,-1.1927;1.019,-.8358,-2.0005;-1.8146,.0785,1.2975;-2.9677,1.3149,-.428;3.748,-.6526,.6835;-3.6349,-.9138,.1222;-2.6573,-1.0056,1.1052;-3.8009,.2298,-.6523;2.3038,1.6243,.6982;-.5959,2.3571,1.6081;-.4453,.6784,-2.4558;.6748,-1.5289,-2.7566;-3.0747,2.2246,-1.0029;-2.5506,-1.9096,1.6874;-4.5801,.2642,-1.4006; 0.2391539 0.1250351 0.1041075 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= 622 621 621 621 622 MxSgAt= 32 MxSgA2= 32. 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= 616 RedAO= T EigKep= 1.33D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 9.07D-07 NBFU= 613 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= 625 625 625 625 625 MxSgAt= 32 MxSgA2= 32. 1 1.45156999e-01 5.23185539e-02 -2.12678162e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 16 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.002766670 0.013627888 -0.005417102 -0.006947698 0.006624711 0.010503216 -0.000413873 0.003091763 -0.000005400 0.010776283 0.010039265 0.007190527 -0.011411439 0.009594414 -0.006290231 -0.006729024 -0.005621118 0.011807800 0.004897460 -0.007508145 -0.010970101 -0.013329801 -0.002897398 0.007257066 0.015777853 -0.010777435 -0.022827104 0.011476966 0.021214416 0.017314141 0.001600955 -0.006468754 0.007197936 -0.014307281 -0.005464496 0.002921967 -0.001704623 0.002800638 -0.001730984 -0.003496917 -0.002064501 0.004976679 0.000410660 -0.002398536 -0.000104955 0.003443057 -0.001569757 -0.000402950 0.003076873 -0.002566980 -0.004483676 -0.000053493 -0.003266238 0.000544121 0.002657882 -0.000735978 -0.004462911 0.003308438 -0.001075116 -0.002954657 0.000338917 -0.004206411 -0.003303417 0.002947162 -0.009603663 -0.005701255 -0.005872140 -0.001818263 0.001092222 0.000910407 0.003906209 0.003244751 0.000944825 -0.003826830 -0.004599760 -0.000107912 0.000182988 0.000744957 -0.002078501 0.001320423 -0.000197507 -0.000104542 -0.001838238 0.000431665 0.000273027 0.000686727 -0.000634682 -0.002204995 -0.000318155 -0.000358164 0.001266362 0.000082748 -0.000715012 0.001888443 0.000853823 -0.000067179 0.022827104 0.006603534 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2528.41519560958 -2528.41519922117 -0.000003611585 -2528.41519915309 0.000000068072 -2528.41519926486 -0.000000111763 -2528.41519926912 -0.000000004260 -2528.41519926909 0.000000000026 -2528.41519926978 -0.000000000694 -2528.41519926966 0.000000000124 -2528.41519926955 0.000000000111 -2528.41519926949 0.000000000059 -2528.41519927 10 2.521561534603e+03 -1.163574632011e+04 3.753025373273e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323787355 LenY= 11323375833 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) PT53550.800S 2023-01-25T23:38:34.000 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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 0.533543 0.187444 0.530464 -0.018803 -0.029961 -0.128449 -0.092966 -0.080496 0.006636 0.015625 -0.209519 -0.253236 0.268854 -0.037561 -1.402835 -0.943310 -0.387906 0.236160 -0.556501 1.335805 -0.341501 0.622510 0.152316 -0.556273 -0.156440 0.185939 0.252301 0.173927 0.162273 0.175598 0.185705 0.170661 -0.00000 -101.60144 -101.59337 -89.10768 -24.74105 -24.73633 -24.73624 -19.18394 -19.18382 -19.16007 -19.15972 -14.57959 -14.39601 -10.46278 -10.29915 -10.29194 -10.28506 -10.27394 -10.25999 -10.25944 -10.24891 -10.24593 -10.24285 -10.23989 -10.23620 -10.23228 -9.51619 -9.50804 -8.16912 -7.28082 -7.27294 -7.27087 -7.27069 -7.26285 -7.26212 -6.13214 -6.13134 -6.13014 -1.34632 -1.26264 -1.25845 -1.25554 -1.16600 -1.08937 -1.05774 -0.99865 -0.95323 -0.93579 -0.90161 -0.89801 -0.84273 -0.83393 -0.80926 -0.79693 -0.74864 -0.74284 -0.70540 -0.68254 -0.67685 -0.65794 -0.63419 -0.62372 -0.62364 -0.61425 -0.59660 -0.58118 -0.56921 -0.56698 -0.55537 -0.54617 -0.54120 -0.52603 -0.52145 -0.50473 -0.50205 -0.50201 -0.49437 -0.49066 -0.48703 -0.47068 -0.46719 -0.45964 -0.45715 -0.45542 -0.44427 -0.43999 -0.43974 -0.42179 -0.41776 -0.39287 -0.38939 -0.38798 -0.37122 -0.37038 -0.36455 -0.35696 -0.35424 -0.35066 -0.34371 -0.34156 -0.32591 -0.32553 -0.30849 -0.30366 -0.28920 -0.12646 -0.09546 -0.08260 -0.07133 -0.04884 -0.03065 -0.02460 -0.01612 -0.00304 0.00398 0.00516 0.01504 0.02263 0.02568 0.02918 0.03000 0.03440 0.03817 0.04158 0.04765 0.05500 0.05587 0.06059 0.06296 0.06491 0.06676 0.07338 0.07700 0.08033 0.08405 0.08727 0.08892 0.09115 0.09234 0.09752 0.10063 0.10209 0.10748 0.11287 0.11363 0.11792 0.12371 0.12613 0.12943 0.13144 0.13564 0.13713 0.13813 0.14192 0.14581 0.14711 0.14953 0.15415 0.15977 0.16172 0.16597 0.16686 0.16799 0.17505 0.17892 0.18094 0.18409 0.18672 0.18758 0.19058 0.19568 0.19747 0.19924 0.20057 0.20550 0.20742 0.20864 0.21338 0.21612 0.21766 0.22160 0.22486 0.22815 0.22876 0.23160 0.23618 0.23958 0.23995 0.24522 0.24773 0.25061 0.25449 0.25646 0.25787 0.26324 0.26818 0.26871 0.27368 0.27644 0.27769 0.28717 0.28933 0.29000 0.29363 0.29820 0.30272 0.30819 0.31279 0.31575 0.31737 0.32021 0.32953 0.33045 0.33505 0.33869 0.34405 0.34762 0.35065 0.35545 0.35682 0.36325 0.37017 0.37374 0.37776 0.38021 0.38937 0.39099 0.39784 0.39828 0.40637 0.41223 0.41347 0.41928 0.42654 0.43101 0.44112 0.44586 0.45395 0.45880 0.46123 0.47149 0.47354 0.47844 0.48174 0.48794 0.49613 0.50246 0.51006 0.51804 0.52096 0.52986 0.53684 0.54377 0.55174 0.55574 0.56176 0.56610 0.57336 0.57612 0.58175 0.58872 0.60290 0.60709 0.61147 0.61872 0.62156 0.62377 0.62884 0.63699 0.64884 0.65537 0.65924 0.66126 0.66990 0.67526 0.68000 0.68628 0.69318 0.69949 0.70252 0.70609 0.71691 0.72759 0.74156 0.75002 0.77068 0.78111 0.78775 0.79921 0.80183 0.81361 0.81915 0.82234 0.82508 0.82969 0.83287 0.84296 0.84838 0.85616 0.85785 0.86506 0.86751 0.86975 0.87676 0.88788 0.89754 0.90187 0.91254 0.91785 0.91837 0.92656 0.93463 0.94373 0.94578 0.95376 0.96056 0.97513 0.98143 0.98908 0.99732 1.00082 1.00724 1.02416 1.03045 1.03496 1.04060 1.04914 1.05982 1.06511 1.07434 1.07453 1.08514 1.09164 1.11012 1.11547 1.11898 1.13699 1.15017 1.16468 1.17112 1.17871 1.18286 1.19024 1.19641 1.20164 1.20999 1.21504 1.22617 1.23091 1.23877 1.24673 1.25178 1.26365 1.27757 1.29092 1.29874 1.30039 1.32872 1.34075 1.34968 1.37017 1.38991 1.39898 1.40646 1.42169 1.42687 1.45844 1.46478 1.46780 1.47378 1.47621 1.49285 1.49848 1.50504 1.51164 1.51659 1.52288 1.52883 1.53003 1.54317 1.54585 1.56033 1.56917 1.58230 1.58999 1.60150 1.60831 1.63125 1.64151 1.66575 1.67457 1.67711 1.68197 1.69449 1.70808 1.73223 1.73628 1.75158 1.76110 1.76383 1.77072 1.78463 1.79494 1.84275 1.84878 1.85865 1.86195 1.86985 1.87299 1.88622 1.89204 1.89942 1.90097 1.91659 1.92455 1.93048 1.93878 1.95635 1.96168 1.96623 1.98143 1.98489 1.99121 2.00631 2.01733 2.03088 2.04354 2.07307 2.07937 2.10645 2.11330 2.15719 2.16879 2.17337 2.20685 2.22588 2.23572 2.24154 2.26952 2.27202 2.28470 2.29284 2.30582 2.32294 2.33879 2.38286 2.39547 2.41928 2.43113 2.43762 2.44808 2.47396 2.51250 2.52691 2.53231 2.53617 2.54457 2.58894 2.60054 2.62675 2.64173 2.65282 2.66624 2.67729 2.69151 2.71480 2.71716 2.74147 2.74328 2.74937 2.75627 2.75957 2.75996 2.77411 2.77745 2.78944 2.79634 2.80116 2.80704 2.81571 2.82737 2.83049 2.84952 2.85323 2.86008 2.87034 2.87253 2.87968 2.88386 2.91349 2.92206 2.93529 2.94693 2.96820 2.98783 2.99179 3.02137 3.04926 3.06757 3.07331 3.09484 3.10001 3.11301 3.15249 3.16411 3.21218 3.23099 3.26323 3.28921 3.31824 3.34903 3.35417 3.36015 3.41925 3.46086 3.48483 3.48969 3.52573 3.53401 3.53627 3.57554 3.65717 3.66571 3.68794 3.70409 3.72264 3.72783 3.74684 3.75288 3.76798 3.77046 3.78648 3.79867 3.80882 3.83233 3.87270 3.89261 3.91014 3.93292 3.98119 4.05773 4.06802 4.08903 4.12668 4.13786 4.15160 4.19845 4.30793 4.52260 4.67288 4.68456 4.78726 4.79392 4.86676 4.89241 4.92413 4.97279 4.99771 5.03899 5.06278 5.06775 5.09197 5.10288 5.14565 5.16254 5.30106 5.71765 6.24886 6.29011 6.33201 6.35154 6.37881 6.39042 6.40799 6.47065 6.71665 6.74768 8.17690 9.78791 9.80482 17.35905 17.43169 17.57686 23.43204 23.50842 23.57076 23.84901 23.86860 23.89415 23.91081 23.97520 23.97617 24.03771 24.04597 24.11711 24.13063 25.84881 26.05164 26.17108 26.28666 26.69132 26.75220 35.38416 35.53535 49.85383 49.87727 49.89695 49.98258 66.72912 66.75446 66.81329 189.29408 215.78662 215.80962 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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 0.551978 0.174264 0.466189 -0.027851 -0.037825 -0.130474 -0.124441 -0.056487 0.005384 0.009554 -0.165856 -0.244888 0.211310 -0.048268 -1.448942 -1.099021 -0.364893 0.254660 -0.506350 1.587245 -0.522772 0.710250 0.178636 -0.524556 -0.159170 0.186476 0.243017 0.176160 0.166421 0.177126 0.188726 0.174396 -0.00000 4.74339500e-02 -3.04157318e-04 -1.09854906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1206 -0.0008 -0.2792 0.3041 -185.9979 -187.8655 -158.5299 -14.6204 -3.9933 6.0123 -8.5335 -10.4011 18.9346 -14.6204 -3.9933 6.0123 112.6289 -66.4891 16.3646 58.8452 88.4295 10.5934 17.6373 -13.6204 17.2870 8.1308 -8409.3842 -3832.1801 -1616.0221 -440.7410 -20.5051 -223.2125 61.3420 79.2809 27.7037 -2101.7005 -1563.2783 -862.9767 -54.3996 0.3157 -4.3842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2528.4151993 6.488E-9 2.576E-6 -16.4331387,1.7229622,14.7101766,-5.4616824,2.1580768,-4.1076251 C01 [X(C13H7Cl2F3N2O4S1)] -0.0456431 0.0168942 -0.1093136 0.000000001 -0.000001869 0.000002308 -0.000000371 -0.000002281 -0.000001408 -0.000005663 -0.000003245 -0.000006947 0.000000181 -0.000001780 0.000000808 -0.000001936 0.000000920 -0.000001690 -0.000001047 -0.000002038 0.000000726 -0.000002070 0.000004682 0.000002008 0.000004699 0.000002075 -0.000004847 0.000003098 -0.000000817 -0.000000924 0.000002727 0.000002274 0.000003029 0.000005501 0.000003465 0.000002250 -0.000003359 -0.000001802 0.000001301 0.000000065 -0.000007784 0.000001018 -0.000001014 0.000006235 0.000000037 0.000000245 -0.000006176 0.000000660 -0.000002804 -0.000005071 -0.000001593 0.000000708 0.000003165 -0.000000967 0.000001705 0.000006996 -0.000000912 -0.000000073 -0.000001267 0.000001609 -0.000002219 0.000001294 0.000003599 -0.000000743 0.000000881 -0.000000652 0.000003581 0.000003574 0.000001440 -0.000004013 -0.000001495 0.000002138 0.000001182 -0.000001613 -0.000000839 0.000001520 0.000000381 -0.000000593 -0.000000298 -0.000000288 -0.000000651 -0.000000869 0.000000099 -0.000001644 0.000000899 0.000000718 -0.000000131 0.000001019 0.000001267 0.000000627 -0.000000122 0.000000276 -0.000001068 -0.000000477 -0.000001023 0.000001252 -0.000000053 0.000000247 0.000000056 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9854,3.7295,-1.75;.6314,-.0391,2.4371;-1.4769,-2.3824,-.3114;-1.9364,3.4766,1.2061;-3.6364,3.3592,-.1493;-3.4872,1.995,1.5313;-1.0172,-3.1586,-1.4525;-2.7197,-2.6528,.3928;5.5485,-1.244,-1.2394;5.3667,.3087,.2671;-.2652,-2.5054,.898;4.9401,-.6544,-.3563;-1.4258,-.6481,-.778;-2.1246,.2736,-.0076;-2.0106,1.6329,-.2849;1.0349,-2.042,.6049;-.6168,-.2475,-1.8364;-1.188,2.0451,-1.3462;-.5036,1.1082,-2.119;1.5778,-.9133,1.246;1.8068,-2.7062,-.357;-2.7697,2.6225,.5748;3.5834,-1.1422,-.0209;2.8564,-.4656,.9507;3.0762,-2.2549,-.6842;-2.7571,-.0642,.8022;-.647,-2.157,1.7723;-.0932,-.9842,-2.4316;.1165,1.4484,-2.9378;1.3843,-3.5746,-.8436;3.2766,.3985,1.4451;3.6781,-2.7589,-1.4271; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization flusulfamide CONF17 gas EM64L-G16RevC.01 90 C1[X(C13H7Cl2F3N2O4S)] 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9854,3.7295,-1.75;.6314,-.0391,2.4371;-1.4769,-2.3824,-.3114;-1.9364,3.4766,1.2061;-3.6364,3.3592,-.1493;-3.4872,1.995,1.5313;-1.0172,-3.1586,-1.4525;-2.7197,-2.6528,.3928;5.5485,-1.244,-1.2394;5.3667,.3087,.2671;-.2652,-2.5054,.898;4.9401,-.6544,-.3563;-1.4258,-.6481,-.778;-2.1246,.2736,-.0076;-2.0106,1.6329,-.2849;1.0349,-2.042,.6049;-.6169,-.2475,-1.8364;-1.188,2.0451,-1.3462;-.5036,1.1082,-2.119;1.5778,-.9133,1.246;1.8068,-2.7062,-.357;-2.7697,2.6225,.5748;3.5834,-1.1422,-.0209;2.8564,-.4656,.9507;3.0762,-2.2549,-.6842;-2.7571,-.0641,.8022;-.647,-2.157,1.7723;-.0932,-.9842,-2.4316;.1165,1.4484,-2.9378;1.3843,-3.5746,-.8436;3.2766,.3985,1.4451;3.6781,-2.7589,-1.4271; Optimization flusulfamide CONF17 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 35 35 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/unknown_mode_of_action/flusulfamide/gaussian/gas/CONF17/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 1 2 3 3 3 3 4 5 6 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 23 23 24 25 18 20 7 8 11 13 22 22 22 12 12 16 27 23 14 17 15 26 18 22 20 21 19 28 19 29 24 25 30 24 25 31 32 1.7439 1.7547 1.4546 1.4539 1.7164 1.7967 1.35 1.3484 1.3503 1.2238 1.224 1.411 1.0158 1.4802 1.3897 1.3911 1.3919 1.0816 1.4047 1.5148 1.407 1.4008 1.3894 1.0822 1.394 1.082 1.3865 1.3864 1.0814 1.3894 1.3912 1.0805 1.0809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 8 8 11 3 3 16 9 9 10 3 3 14 13 13 15 14 14 18 11 11 20 13 13 19 1 1 15 17 17 18 2 2 16 16 16 25 4 4 4 5 5 6 12 12 24 20 20 23 21 21 23 3 3 3 3 3 3 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 8 11 13 11 13 13 16 27 27 10 23 23 14 17 17 15 26 26 18 22 22 20 21 21 19 28 28 15 19 19 18 29 29 16 24 24 25 30 30 5 6 15 6 15 15 24 25 25 23 31 31 23 32 32 123.4281 106.9408 107.5992 104.413 109.2443 103.4224 118.7247 108.4534 114.3632 124.9821 117.4116 117.606 118.8117 119.4796 121.545 119.7392 120.1292 120.1313 119.0178 118.9375 122.043 121.6269 119.6462 118.7232 118.8889 120.2516 120.8576 121.7651 117.6317 120.6031 120.2011 120.4905 119.3083 120.0567 118.7531 121.1894 120.8165 118.3229 120.8587 107.5917 106.9019 111.6778 107.0207 111.9794 111.3884 118.5256 119.3242 122.1501 118.3069 121.2909 120.3916 118.7933 121.3557 119.843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 8 8 13 13 7 7 8 8 11 11 3 3 27 27 9 9 10 10 3 3 17 17 3 3 14 14 13 13 26 26 14 14 22 22 14 14 14 18 18 18 11 11 21 21 11 11 20 20 13 13 28 28 1 1 15 15 2 2 16 16 16 16 30 30 12 12 25 25 12 12 24 24 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 23 23 23 23 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 16 27 16 27 16 27 14 17 14 17 14 17 20 21 20 21 24 25 24 25 15 26 15 26 19 28 19 28 18 22 18 22 1 19 1 19 4 5 6 4 5 6 2 24 2 24 25 30 25 30 18 29 18 29 17 29 17 29 23 31 23 31 23 32 23 32 20 31 20 31 21 32 21 32 60.0426 -167.2087 -167.6681 -34.9193 -53.3881 79.3606 163.7853 -20.7919 27.4923 -157.0849 -83.2617 92.1611 112.3498 -66.9367 -17.7723 162.9413 -178.1263 1.7546 1.6936 -178.4255 174.7494 -5.4625 -0.5748 179.2132 -174.9156 5.5842 0.3781 -179.1221 0.1175 -179.4172 -179.6706 0.7947 -179.6137 0.5257 -0.0942 -179.9548 119.1774 -120.0816 -0.2741 -60.3425 60.3985 -179.794 -0.3079 -179.9791 178.985 -0.6862 178.6332 -0.8746 -0.6739 179.8182 0.2728 -179.8411 179.7699 -0.3441 179.4077 -0.4797 -0.7261 179.3865 -178.2272 0.5946 1.4481 -179.73 1.2101 -179.8172 -179.2945 -0.3219 178.9785 0.1457 -0.8988 -179.7317 179.706 0.7174 -0.4175 -179.4061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00094 0.00195 0.00471 0.00604 0.00890 0.01179 0.01307 0.01374 0.01620 0.01741 0.01777 0.01814 0.01907 0.01950 0.02050 0.02298 0.02341 0.02372 0.02538 0.02663 0.02707 0.02730 0.02997 0.03368 0.10570 0.10792 0.11098 0.11487 0.11528 0.11798 0.12010 0.12229 0.12277 0.12476 0.12638 0.12837 0.15012 0.15900 0.16269 0.16756 0.17108 0.17680 0.18770 0.18974 0.19219 0.20216 0.20329 0.21307 0.21966 0.22647 0.23319 0.23465 0.23665 0.23829 0.23879 0.25566 0.25675 0.26189 0.27580 0.28124 0.32349 0.33845 0.34247 0.35500 0.35899 0.36132 0.36156 0.36344 0.36549 0.36601 0.37826 0.38663 0.40552 0.41459 0.43746 0.43950 0.44831 0.46182 0.46706 0.46809 0.47295 0.48223 0.49005 0.50882 0.51479 0.51566 0.58052 0.60399 0.61288 0.76726 Angle between quadratic step and forces= 78.71 degrees. 1 2 0.00023119 0.00000001 0.00000001 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 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 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 3.29543 3.31584 2.74880 2.74741 3.24345 3.39527 2.55108 2.54814 2.55173 2.31261 2.31312 2.66632 1.91951 2.79716 2.62622 2.62881 2.63035 2.04397 2.65441 2.86256 2.65886 2.64709 2.62561 2.04509 2.63434 2.04465 2.62006 2.61987 2.04360 2.62560 2.62894 2.04191 2.04254 2.15423 1.86647 1.87796 1.82235 1.90667 1.80506 2.07214 1.89287 1.99601 2.18135 2.04922 2.05261 2.07366 2.08531 2.12136 2.08984 2.09665 2.09669 2.07725 2.07585 2.13005 2.12279 2.08822 2.07211 2.07500 2.09879 2.10936 2.12520 2.05306 2.10492 2.09790 2.10296 2.08232 2.09538 2.07263 2.11515 2.10865 2.06512 2.10938 1.87783 1.86579 1.94914 1.86786 1.95441 1.94409 2.06866 2.08260 2.13192 2.06484 2.11693 2.10123 2.07333 2.11806 2.09165 1.04794 -2.91834 -2.92636 -0.60946 -0.93180 1.38510 2.85859 -0.36289 0.47983 -2.74165 -1.45319 1.60851 1.96087 -1.16827 -0.31018 2.84386 -3.10889 0.03062 0.02956 -3.11411 3.04995 -0.09534 -0.01003 3.12786 -3.05285 0.09746 0.00660 -3.12627 0.00205 -3.13142 -3.13584 0.01387 -3.13485 0.00918 -0.00164 -3.14080 2.08004 -2.09582 -0.00478 -1.05317 1.05415 -3.13800 -0.00537 -3.14123 3.12388 -0.01198 3.11774 -0.01526 -0.01176 3.13842 0.00476 -3.13882 3.13758 -0.00601 3.13126 -0.00837 -0.01267 3.13089 -3.11065 0.01038 0.02527 -3.13688 0.02112 -3.13840 -3.12928 -0.00562 3.12376 0.00254 -0.01569 -3.13691 3.13646 0.01252 -0.00729 -3.13123 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00013 -0.00013 -0.00012 -0.00012 -0.00014 -0.00013 -0.00012 -0.00013 -0.00013 -0.00014 -0.00012 -0.00013 0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00013 -0.00013 -0.00012 -0.00012 -0.00014 -0.00013 -0.00012 -0.00013 -0.00013 -0.00014 -0.00012 -0.00013 0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 3.29542 3.31583 2.74879 2.74740 3.24347 3.39524 2.55107 2.54815 2.55174 2.31261 2.31312 2.66631 1.91951 2.79717 2.62623 2.62881 2.63034 2.04397 2.65441 2.86256 2.65887 2.64709 2.62560 2.04509 2.63434 2.04465 2.62006 2.61987 2.04360 2.62560 2.62893 2.04191 2.04253 2.15423 1.86647 1.87797 1.82235 1.90666 1.80505 2.07216 1.89286 1.99601 2.18134 2.04922 2.05262 2.07367 2.08531 2.12135 2.08984 2.09664 2.09669 2.07726 2.07585 2.13004 2.12278 2.08823 2.07211 2.07501 2.09878 2.10936 2.12521 2.05307 2.10491 2.09791 2.10295 2.08232 2.09538 2.07264 2.11515 2.10865 2.06512 2.10938 1.87784 1.86579 1.94915 1.86786 1.95441 1.94409 2.06866 2.08260 2.13192 2.06485 2.11692 2.10123 2.07333 2.11806 2.09166 1.04781 -2.91847 -2.92648 -0.60958 -0.93193 1.38497 2.85847 -0.36302 0.47970 -2.74179 -1.45331 1.60838 1.96091 -1.16824 -0.31015 2.84389 -3.10892 0.03059 0.02954 -3.11414 3.04995 -0.09535 -0.01003 3.12787 -3.05285 0.09747 0.00659 -3.12628 0.00205 -3.13142 -3.13584 0.01387 -3.13486 0.00917 -0.00165 -3.14080 2.08004 -2.09581 -0.00478 -1.05317 1.05416 -3.13800 -0.00541 -3.14125 3.12385 -0.01200 3.11776 -0.01525 -0.01175 3.13843 0.00476 -3.13882 3.13758 -0.00600 3.13127 -0.00836 -0.01267 3.13089 -3.11063 0.01039 0.02528 -3.13688 0.02112 -3.13841 -3.12927 -0.00562 3.12377 0.00255 -0.01568 -3.13690 3.13646 0.01252 -0.00730 -3.13123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000951 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.608611e-10 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 1 2 3 3 3 3 4 5 6 9 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 23 23 24 25 18 20 7 8 11 13 22 22 22 12 12 16 27 23 14 17 15 26 18 22 20 21 19 28 19 29 24 25 30 24 25 31 32 1.7439 1.7547 1.4546 1.4539 1.7164 1.7967 1.35 1.3484 1.3503 1.2238 1.224 1.411 1.0158 1.4802 1.3897 1.3911 1.3919 1.0816 1.4047 1.5148 1.407 1.4008 1.3894 1.0822 1.394 1.082 1.3865 1.3864 1.0814 1.3894 1.3912 1.0805 1.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 8 8 11 3 3 16 9 9 10 3 3 14 13 13 15 14 14 18 11 11 20 13 13 19 1 1 15 17 17 18 2 2 16 16 16 25 4 4 4 5 5 6 12 12 24 20 20 23 21 21 23 3 3 3 3 3 3 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 8 11 13 11 13 13 16 27 27 10 23 23 14 17 17 15 26 26 18 22 22 20 21 21 19 28 28 15 19 19 18 29 29 16 24 24 25 30 30 5 6 15 6 15 15 24 25 25 23 31 31 23 32 32 123.4281 106.9408 107.5992 104.413 109.2443 103.4224 118.7247 108.4534 114.3632 124.9821 117.4116 117.606 118.8117 119.4796 121.545 119.7392 120.1292 120.1313 119.0178 118.9375 122.043 121.6269 119.6462 118.7232 118.8889 120.2516 120.8576 121.7651 117.6317 120.6031 120.2011 120.4905 119.3083 120.0567 118.7531 121.1894 120.8165 118.3229 120.8587 107.5917 106.9019 111.6778 107.0207 111.9794 111.3884 118.5256 119.3242 122.1501 118.3069 121.2909 120.3916 118.7933 121.3557 119.843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 13 13 7 7 8 8 11 11 3 3 27 27 9 9 10 10 3 3 17 17 3 3 14 14 13 13 26 26 14 14 22 22 14 14 14 18 18 18 11 11 21 21 11 11 20 20 13 13 28 28 1 1 15 15 2 2 16 16 16 16 30 30 12 12 25 25 12 12 24 3 3 3 3 3 3 3 3 3 3 3 3 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 23 23 23 23 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 22 22 22 22 22 22 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 16 27 16 27 16 27 14 17 14 17 14 17 20 21 20 21 24 25 24 25 15 26 15 26 19 28 19 28 18 22 18 22 1 19 1 19 4 5 6 4 5 6 2 24 2 24 25 30 25 30 18 29 18 29 17 29 17 29 23 31 23 31 23 32 23 32 20 31 20 31 21 32 21 60.0426 -167.2087 -167.6681 -34.9193 -53.3881 79.3606 163.7853 -20.7919 27.4923 -157.0849 -83.2617 92.1611 112.3498 -66.9367 -17.7723 162.9413 -178.1263 1.7546 1.6936 -178.4255 174.7494 -5.4625 -0.5748 179.2132 -174.9156 5.5842 0.3781 -179.1221 0.1175 -179.4172 -179.6706 0.7947 -179.6137 0.5257 -0.0942 -179.9548 119.1774 -120.0816 -0.2741 -60.3425 60.3985 -179.794 -0.3079 -179.9791 178.985 -0.6862 178.6332 -0.8746 -0.6739 179.8182 0.2728 -179.8411 179.7699 -0.3441 179.4077 -0.4797 -0.7261 179.3865 -178.2272 0.5946 1.4481 -179.73 1.2101 -179.8172 -179.2945 -0.3219 178.9785 0.1457 -0.8988 -179.7317 179.706 0.7174 -0.4175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 641 A 616 A 616 1004 641 104 104 2832.7895413527 32 32 32 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 -0.0453283915 0.000000 5.860723 0.000000 6.298084 4.182159 0.000000 3.115591 4.524230 6.069707 0.000000 3.118819 6.037541 6.136400 2.177377 0.000000 4.475920 4.681965 5.157341 2.169273 2.169689 0.000000 6.894538 5.251508 1.454603 7.206818 7.144209 6.446930 0.000000 6.952147 4.716042 1.453866 6.232486 6.105538 4.846310 2.561180 0.000000 8.227272 6.256664 7.177247 9.180802 10.331479 9.990519 6.842460 8.544729 0.000000 7.491341 5.220430 7.376443 8.015744 9.514983 9.101265 7.465516 8.612637 2.171072 0.000000 6.812059 3.042335 1.716360 6.218681 6.845096 5.571001 2.552786 2.510349 6.321229 6.327378 0.000000 7.501492 5.171670 6.645706 8.172608 9.471408 9.033306 6.554525 7.951583 1.223778 1.224048 5.665158 0.000000 4.505742 3.865285 1.796699 4.605467 4.619540 4.070368 2.631427 2.657776 7.014917 6.938795 2.757841 6.379876 0.000000 4.034406 3.697270 2.750673 3.430352 3.438951 2.681028 3.885102 3.013029 7.918079 7.496404 3.464156 7.133856 1.389735 0.000000 2.755571 4.145463 4.050664 2.372296 2.375251 2.368522 5.030718 4.396467 8.144121 7.515495 4.644456 7.317668 2.405813 1.391921 0.000000 6.552639 2.744377 2.695265 6.296390 7.180705 6.132258 3.112974 3.809905 4.940712 4.940131 1.410958 4.254386 3.148116 3.964768 4.855028 0.000000 3.994908 4.456992 2.761029 4.986646 4.997203 4.960724 2.963490 3.895787 6.273817 6.366905 3.563539 5.765053 1.391105 2.426805 2.808102 3.450886 0.000000 1.743868 4.687022 4.556006 3.020547 3.025566 3.683583 5.207582 5.238382 7.497342 6.970139 5.157079 6.769126 2.762758 2.409838 1.404652 5.045086 2.412973 0.000000 2.690603 4.833469 4.049537 4.326454 4.331394 4.797116 4.348945 5.036380 6.552420 6.386975 4.713470 5.987279 2.394405 2.789608 2.431069 4.439607 1.389412 1.394033 0.000000 6.091111 1.754669 3.730254 5.623379 6.883982 5.847560 4.365429 4.714104 4.695986 4.099669 2.460189 3.733487 3.631655 4.085085 4.658678 1.407010 3.842015 4.808528 4.443159 0.000000 7.152196 4.037577 3.299900 7.394632 8.152271 7.327503 3.062608 4.588529 4.113003 4.706631 2.430688 3.745301 3.855208 4.945358 5.779663 1.400779 3.756018 5.702800 4.794945 2.415825 0.000000 3.132681 4.703147 5.244556 1.349972 1.348417 1.350320 6.371948 5.278619 9.350542 8.464587 5.715967 8.428832 3.785858 2.504489 1.514800 6.019392 4.322649 2.554499 3.832042 5.643867 7.085658 0.000000 6.899126 3.996633 5.218160 7.301178 8.509128 7.889541 5.223119 6.494845 2.314411 2.316987 4.185005 1.480194 5.090214 5.880989 6.250112 2.774208 4.662530 5.889202 5.115696 2.383217 2.390672 7.408780 0.000000 6.296905 2.709558 4.903465 6.210935 7.615390 6.828732 5.294518 6.015650 3.556658 2.714544 3.729307 2.466920 4.621560 5.125820 5.442139 2.433615 4.458530 5.285473 4.815453 1.386473 2.798562 6.428793 1.389410 0.000000 7.310657 4.541969 4.570088 7.845325 8.767166 8.126981 4.261771 5.908567 2.728087 3.567070 3.705485 2.478574 4.781106 5.822299 6.414799 2.423627 4.358447 6.091982 5.117042 2.787557 1.386376 7.716760 1.391173 2.433716 0.000000 4.903452 3.762460 2.872853 3.656974 3.660254 2.303177 4.205506 2.621055 8.633834 8.149996 3.489823 7.806243 2.147162 1.081623 2.149153 4.281391 3.402426 3.395103 3.871131 4.439596 5.399368 2.696251 6.484017 5.629774 6.405967 0.000000 6.868148 2.561627 2.254186 5.806871 6.561769 5.036197 3.397008 2.538711 6.948980 6.671635 1.015760 6.164784 3.063912 3.355438 4.522643 2.050612 4.082917 5.260779 5.081736 2.602644 3.294990 5.364963 4.705544 3.976147 4.461670 3.126291 0.000000 4.845499 5.012284 2.892243 6.043884 6.052100 6.008244 2.557468 4.202443 5.772135 6.226211 3.664687 5.454330 2.150179 3.403591 3.890205 3.407653 1.082214 3.398992 2.155018 4.040056 3.298356 5.404628 4.399359 4.517598 3.835810 4.289558 4.399491 0.000000 2.797894 5.600654 4.910363 5.049701 5.050816 5.766922 4.971479 5.996378 6.296064 6.255849 5.521883 5.861162 3.382092 3.871476 3.405316 5.057371 2.150979 2.142590 1.081984 5.021662 5.174724 4.695373 5.219166 5.127398 5.249129 4.953022 5.980536 2.493488 0.000000 7.732216 4.881591 3.144998 8.059004 8.588785 7.771219 2.512186 4.384255 4.788428 5.672216 2.626185 4.626972 4.057808 5.274472 6.241432 2.137536 4.007546 6.200902 5.207663 3.389123 1.081425 7.594179 3.380766 3.879771 2.151635 5.673041 3.602634 3.378694 5.587857 0.000000 6.282409 2.858700 5.780440 6.058572 7.687431 6.950114 6.283693 6.809766 3.881466 2.400947 4.612553 2.668490 5.305655 5.594439 5.698262 3.418604 5.132650 5.516836 5.243644 2.155474 3.878984 6.500803 2.148733 1.080534 3.408012 6.085444 4.693805 5.319383 5.504375 4.960256 0.000000 7.997006 5.622478 5.287780 8.794190 9.621131 9.093576 4.712360 6.652527 2.414242 3.890049 4.584727 2.677371 5.561227 6.699435 7.276935 3.410228 4.992157 6.838468 5.737599 3.868176 2.156334 8.633728 2.144797 3.404223 1.080863 7.324199 5.413477 4.287383 5.715689 2.503502 4.287195 0.000000 C13H7Cl2F3N2O4S 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8261,-2.752,-1.451;-.5456,-.0424,2.5034;-.0179,2.7909,-.5271;3.5002,-1.7547,1.4226;4.8729,-.8809,-.0241;4.0214,.3472,1.5489;-.8228,3.0925,-1.7006;.89,3.7453,.0882;-5.353,-1.9871,-.9971;-4.3681,-3.0556,.6159;-1.1063,2.3651,.7298;-4.5223,-2.0769,-.1029;.8637,1.2595,-.852;1.9478,.9274,-.0484;2.5764,-.3038,-.2112;-1.9589,1.2566,.5421;.3917,.3925,-1.8321;2.0991,-1.1881,-1.1927;1.019,-.8358,-2.0005;-1.8146,.0785,1.2975;-2.9677,1.3149,-.428;3.748,-.6526,.6835;-3.6349,-.9138,.1222;-2.6573,-1.0056,1.1052;-3.8009,.2298,-.6523;2.3038,1.6243,.6982;-.5959,2.3571,1.6081;-.4453,.6784,-2.4558;.6748,-1.5289,-2.7566;-3.0747,2.2246,-1.0029;-2.5506,-1.9096,1.6874;-4.5801,.2642,-1.4006; 0.2391539 0.1250351 0.1041075 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= 616 RedAO= T EigKep= 1.33D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 9.07D-07 NBFU= 613 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= 625 624 624 625 625 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.41519926976 -2528.41519926981 -0.000000000056 -2528.41519927 2 2.521561535233e+03 -1.163574632117e+04 3.753025373702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323787355 LenY= 11323375833 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9880 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 96 IRICut= 240 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.61% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.35D-14 1.01D-09 XBig12= 3.28D+02 7.17D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.35D-14 1.01D-09 XBig12= 1.07D+02 1.98D+00. 96 vectors produced by pass 2 Test12= 5.35D-14 1.01D-09 XBig12= 1.04D+00 7.92D-02. 96 vectors produced by pass 3 Test12= 5.35D-14 1.01D-09 XBig12= 8.21D-03 6.41D-03. 96 vectors produced by pass 4 Test12= 5.35D-14 1.01D-09 XBig12= 4.90D-05 7.04D-04. 96 vectors produced by pass 5 Test12= 5.35D-14 1.01D-09 XBig12= 1.11D-07 2.12D-05. 72 vectors produced by pass 6 Test12= 5.35D-14 1.01D-09 XBig12= 1.78D-10 1.11D-06. 6 vectors produced by pass 7 Test12= 5.35D-14 1.01D-09 XBig12= 2.39D-13 3.41D-08. 2 vectors produced by pass 8 Test12= 5.35D-14 1.01D-09 XBig12= 3.15D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 656 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.020 6.362 245.261 31.473 2.271 184.295 363.200 6.037 416.446 91.356 -4.146 332.999 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32238.800S 2023-01-26T00:45:51.000 -101.60144 -101.59337 -89.10768 -24.74105 -24.73633 -24.73624 -19.18394 -19.18382 -19.16007 -19.15972 -14.57959 -14.39601 -10.46278 -10.29915 -10.29194 -10.28506 -10.27394 -10.25999 -10.25944 -10.24891 -10.24593 -10.24285 -10.23989 -10.23620 -10.23228 -9.51619 -9.50804 -8.16912 -7.28082 -7.27294 -7.27087 -7.27069 -7.26285 -7.26212 -6.13214 -6.13134 -6.13014 -1.34632 -1.26264 -1.25845 -1.25554 -1.16600 -1.08937 -1.05774 -0.99865 -0.95323 -0.93579 -0.90161 -0.89801 -0.84273 -0.83393 -0.80926 -0.79693 -0.74864 -0.74284 -0.70540 -0.68254 -0.67685 -0.65794 -0.63419 -0.62372 -0.62364 -0.61425 -0.59660 -0.58118 -0.56921 -0.56698 -0.55537 -0.54617 -0.54120 -0.52603 -0.52145 -0.50473 -0.50205 -0.50201 -0.49437 -0.49066 -0.48703 -0.47068 -0.46719 -0.45964 -0.45715 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1.07434 1.07453 1.08514 1.09164 1.11012 1.11547 1.11898 1.13699 1.15017 1.16468 1.17112 1.17871 1.18286 1.19024 1.19641 1.20164 1.20999 1.21504 1.22617 1.23091 1.23877 1.24673 1.25178 1.26365 1.27757 1.29092 1.29874 1.30039 1.32872 1.34075 1.34968 1.37017 1.38991 1.39898 1.40646 1.42169 1.42687 1.45844 1.46478 1.46780 1.47378 1.47621 1.49285 1.49848 1.50504 1.51164 1.51659 1.52288 1.52883 1.53003 1.54317 1.54585 1.56033 1.56917 1.58230 1.58999 1.60150 1.60831 1.63125 1.64151 1.66575 1.67457 1.67711 1.68197 1.69449 1.70808 1.73223 1.73628 1.75158 1.76110 1.76383 1.77072 1.78463 1.79494 1.84275 1.84878 1.85865 1.86195 1.86985 1.87299 1.88622 1.89204 1.89942 1.90097 1.91659 1.92455 1.93048 1.93878 1.95635 1.96168 1.96623 1.98143 1.98489 1.99121 2.00631 2.01733 2.03088 2.04354 2.07307 2.07937 2.10645 2.11330 2.15719 2.16879 2.17337 2.20685 2.22588 2.23572 2.24154 2.26952 2.27202 2.28470 2.29284 2.30582 2.32294 2.33879 2.38286 2.39547 2.41928 2.43113 2.43762 2.44808 2.47396 2.51250 2.52691 2.53231 2.53617 2.54457 2.58894 2.60054 2.62675 2.64173 2.65282 2.66624 2.67729 2.69151 2.71480 2.71716 2.74147 2.74328 2.74937 2.75627 2.75957 2.75996 2.77411 2.77745 2.78944 2.79634 2.80116 2.80704 2.81571 2.82737 2.83049 2.84952 2.85323 2.86008 2.87034 2.87253 2.87968 2.88386 2.91349 2.92206 2.93529 2.94693 2.96820 2.98783 2.99179 3.02137 3.04926 3.06757 3.07331 3.09484 3.10001 3.11301 3.15249 3.16411 3.21218 3.23099 3.26323 3.28921 3.31824 3.34903 3.35417 3.36015 3.41925 3.46086 3.48483 3.48969 3.52573 3.53401 3.53627 3.57554 3.65717 3.66571 3.68794 3.70409 3.72264 3.72783 3.74684 3.75288 3.76798 3.77046 3.78648 3.79867 3.80882 3.83233 3.87270 3.89261 3.91014 3.93292 3.98119 4.05773 4.06802 4.08903 4.12668 4.13786 4.15160 4.19845 4.30793 4.52260 4.67288 4.68456 4.78726 4.79392 4.86676 4.89241 4.92413 4.97279 4.99771 5.03899 5.06278 5.06775 5.09197 5.10288 5.14565 5.16254 5.30106 5.71765 6.24886 6.29011 6.33201 6.35154 6.37881 6.39042 6.40799 6.47065 6.71665 6.74768 8.17690 9.78791 9.80482 17.35905 17.43169 17.57686 23.43204 23.50842 23.57076 23.84901 23.86860 23.89415 23.91081 23.97520 23.97617 24.03771 24.04597 24.11711 24.13063 25.84881 26.05164 26.17108 26.28666 26.69132 26.75220 35.38416 35.53535 49.85383 49.87727 49.89695 49.98258 66.72912 66.75446 66.81329 189.29408 215.78662 215.80962 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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 0.551978 0.174264 0.466189 -0.027851 -0.037825 -0.130474 -0.124441 -0.056487 0.005384 0.009554 -0.165856 -0.244888 0.211310 -0.048268 -1.448942 -1.099021 -0.364893 0.254660 -0.506350 1.587245 -0.522772 0.710250 0.178636 -0.524556 -0.159170 0.186476 0.243017 0.176160 0.166421 0.177126 0.188726 0.174396 -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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C 0.551978 0.174264 0.466189 -0.027851 -0.037825 -0.130474 -0.124441 -0.056487 0.005384 0.009554 0.077161 -0.244888 0.211310 0.138208 -1.448942 -1.099021 -0.188732 0.254660 -0.339929 1.587245 -0.345646 0.710250 0.178636 -0.335830 0.015227 -0.00000 4.74341488e-02 -3.03950744e-04 -1.09854806e-01 2.49019689e+02 6.36150105e+00 2.45261104e+02 3.14731864e+01 2.27081926e+00 1.84294794e+02 -1.9937 -1.0775 -0.2913 -0.0017 -0.0011 0.0002 6.6095 16.1391 24.2280 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4869 16.1267 24.2266 39.7336 48.2925 62.6732 76.7708 106.0831 123.7795 132.6491 165.1502 176.5751 178.3132 194.1791 234.1523 247.6526 263.4521 285.0135 304.6859 308.8259 341.3761 352.8064 377.2204 395.7874 435.5679 441.7700 459.0041 466.8822 467.4936 498.6512 510.7340 530.4415 550.5360 561.7187 569.6927 602.6258 627.8157 649.7135 664.2291 667.4255 712.5204 728.5991 732.0490 742.1277 754.3350 825.6171 834.1384 846.4479 851.3395 878.6170 908.5996 921.6096 937.1834 992.6870 995.6155 1046.8066 1067.1798 1094.4754 1111.7529 1129.2993 1131.1794 1133.1869 1152.3142 1170.9038 1187.7952 1255.3581 1276.6617 1289.3897 1308.5392 1312.0686 1326.6592 1340.2544 1365.5030 1410.1970 1431.4354 1460.0318 1497.2872 1509.2889 1580.5138 1601.8568 1624.3149 1631.6717 1638.4230 3200.0415 3212.5977 3213.0922 3214.3593 3227.0615 3227.9251 3535.6586 12.6422 13.4002 14.3652 16.7907 12.7016 12.3828 11.8364 7.1249 9.2155 9.3125 9.2981 7.5875 20.6249 11.0617 10.6277 15.5053 13.4340 13.4238 16.8174 7.4503 7.2974 7.1498 7.8282 9.8499 7.6381 6.3244 3.9708 4.8178 7.7398 12.1586 6.0931 5.5696 5.1749 6.4261 4.5327 5.0721 6.1902 6.6141 7.9573 7.8529 4.1764 7.0910 9.4050 4.9832 8.9796 2.2108 5.3292 1.4702 3.9433 1.8578 7.7205 1.3994 1.4109 1.3408 1.3202 7.8766 2.7864 5.2587 6.3233 3.8286 10.1782 8.2709 2.2873 1.3270 1.7259 2.0896 3.3061 2.6828 2.0758 1.8562 9.9454 7.8738 12.7875 2.4011 3.5393 2.0655 2.4229 2.5010 9.7361 6.7677 6.5645 6.0634 7.7722 1.0895 1.0949 1.0904 1.0920 1.0946 1.0928 1.0750 0.0003 0.0021 0.0050 0.0156 0.0175 0.0287 0.0411 0.0472 0.0832 0.0965 0.1494 0.1394 0.3864 0.2457 0.3433 0.5603 0.5494 0.6425 0.9198 0.4187 0.5011 0.5243 0.6563 0.9091 0.8538 0.7272 0.4929 0.6187 0.9966 1.7813 0.9364 0.9233 0.9241 1.1946 0.8667 1.0853 1.4375 1.6450 2.0685 2.0610 1.2493 2.2179 2.9695 1.6170 3.0105 0.8879 2.1847 0.6206 1.6839 0.8450 3.7553 0.7003 0.7301 0.7785 0.7710 5.0853 1.8697 3.7114 4.6048 2.8768 7.6734 6.2575 1.7894 1.0719 1.4347 1.9402 3.1748 2.6279 2.0942 1.8828 10.3131 8.3331 14.0483 2.8134 4.2728 2.5941 3.2004 3.3566 14.3295 10.2315 10.2045 9.5111 12.2927 6.5734 6.6578 6.6327 6.6475 6.7160 6.7089 7.9177 0.3184 0.7094 0.1121 0.2425 1.8085 1.0685 2.6950 0.8738 2.4255 1.2425 0.9217 0.5459 0.0572 1.3810 1.1053 0.1565 0.4903 1.1431 1.1481 2.3000 2.2391 0.4537 2.5920 0.2719 7.6856 1.9464 3.8739 11.2916 10.4935 35.5290 5.8831 5.5831 32.3559 13.5284 18.8635 59.7508 30.8741 159.0019 29.8603 28.4359 11.3503 22.6126 36.7276 1.3747 81.4095 55.0528 15.8610 19.4564 0.9887 36.6365 63.2739 22.8632 13.6177 0.8249 2.4127 75.5709 24.7542 83.1564 85.3420 121.4237 412.1376 243.7468 46.4557 11.8731 31.9323 36.9944 107.0534 42.7842 127.3568 30.2724 170.1754 33.1787 374.2899 28.3260 32.3734 13.6519 41.1510 90.6383 225.8405 21.0444 52.3662 42.5886 34.3010 0.5367 2.2565 2.1197 7.3369 6.9903 9.5049 48.0371 0.06 -0.04 0.14 -0.02 -0.16 -0.11 -0.01 -0.06 0.03 0.26 0.15 0.03 0.12 0.09 -0.13 0.22 0.17 -0.14 -0.01 -0.08 0.03 -0.02 -0.05 0.02 -0.22 0.17 -0.01 -0.18 0.05 -0.11 -0.01 -0.05 0.03 -0.18 0.09 -0.05 0.01 -0.05 0.05 0.08 0.02 -0.01 0.10 0.03 0.01 -0.05 -0.02 0.01 -0.04 -0.12 0.13 0.04 -0.04 0.10 -0.02 -0.11 0.16 -0.06 -0.06 -0.05 -0.08 0.06 0.04 0.17 0.11 -0.06 -0.14 0.05 -0.03 -0.10 -0.02 -0.07 -0.13 0.09 0.02 0.11 0.07 -0.07 -0.01 -0.09 0.03 -0.09 -0.17 0.18 -0.06 -0.16 0.22 -0.07 0.09 0.09 -0.11 -0.05 -0.12 -0.15 0.15 0.05 0.28 0.10 -0.18 -0.11 -0.01 0.06 0.01 -0.06 -0.04 0.03 -0.09 -0.07 0.09 0.11 0.10 -0.10 -0.07 0.15 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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) 0 1-A -2528.4151993 3.705E-9 2.577E-6 0.1953367 0.2173572 -2528.197842 -2528.1968979 -2528.2757951 -16.4331409,1.7229636,14.7101773,-5.4616823,2.1580767,-4.107625 C01 [X(C13H7Cl2F3N2O4S1)] -0.0456434 0.0168942 -0.1093135 -0.006217 -0.1060872 0.0366663 0.0125902 -0.7726438 0.2300556 0.0021352 0.2041534 -0.0670308 -0.2504585 0.1431167 0.220393 0.1466455 -0.1793271 -0.2262876 0.2277515 -0.1830817 -0.3236089 2.5152391 0.161855 0.1463419 0.2357137 2.4924063 -0.1196359 0.7521072 -0.1957841 1.7809616 -0.5031004 -0.127251 -0.1095993 -0.0811727 -0.6433528 -0.2970311 -0.0813021 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6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9854,3.7295,-1.75;.6314,-.0391,2.4371;-1.4769,-2.3824,-.3114;-1.9364,3.4766,1.2061;-3.6364,3.3592,-.1493;-3.4872,1.995,1.5313;-1.0172,-3.1586,-1.4525;-2.7197,-2.6528,.3928;5.5485,-1.244,-1.2394;5.3667,.3087,.2671;-.2652,-2.5054,.898;4.9401,-.6544,-.3563;-1.4258,-.6481,-.778;-2.1246,.2736,-.0076;-2.0106,1.6329,-.2849;1.0349,-2.042,.6049;-.6169,-.2475,-1.8364;-1.188,2.0451,-1.3462;-.5036,1.1082,-2.119;1.5778,-.9133,1.246;1.8068,-2.7062,-.357;-2.7697,2.6225,.5748;3.5834,-1.1422,-.0209;2.8564,-.4656,.9507;3.0762,-2.2549,-.6842;-2.7571,-.0641,.8022;-.647,-2.157,1.7723;-.0932,-.9842,-2.4316;.1165,1.4484,-2.9378;1.3843,-3.5746,-.8436;3.2766,.3985,1.4451;3.6781,-2.7589,-1.4271; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gau #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 flusulfamide CONF17 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 35 35 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 641 A 616 A 616 1004 641 104 104 2832.7895413527 32 32 32 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 -0.0453283915 0.000000 5.860723 0.000000 6.298084 4.182159 0.000000 3.115591 4.524230 6.069707 0.000000 3.118819 6.037541 6.136400 2.177377 0.000000 4.475920 4.681965 5.157341 2.169273 2.169689 0.000000 6.894538 5.251508 1.454603 7.206818 7.144209 6.446930 0.000000 6.952147 4.716042 1.453866 6.232486 6.105538 4.846310 2.561180 0.000000 8.227272 6.256664 7.177247 9.180802 10.331479 9.990519 6.842460 8.544729 0.000000 7.491341 5.220430 7.376443 8.015744 9.514983 9.101265 7.465516 8.612637 2.171072 0.000000 6.812059 3.042335 1.716360 6.218681 6.845096 5.571001 2.552786 2.510349 6.321229 6.327378 0.000000 7.501492 5.171670 6.645706 8.172608 9.471408 9.033306 6.554525 7.951583 1.223778 1.224048 5.665158 0.000000 4.505742 3.865285 1.796699 4.605467 4.619540 4.070368 2.631427 2.657776 7.014917 6.938795 2.757841 6.379876 0.000000 4.034406 3.697270 2.750673 3.430352 3.438951 2.681028 3.885102 3.013029 7.918079 7.496404 3.464156 7.133856 1.389735 0.000000 2.755571 4.145463 4.050664 2.372296 2.375251 2.368522 5.030718 4.396467 8.144121 7.515495 4.644456 7.317668 2.405813 1.391921 0.000000 6.552639 2.744377 2.695265 6.296390 7.180705 6.132258 3.112974 3.809905 4.940712 4.940131 1.410958 4.254386 3.148116 3.964768 4.855028 0.000000 3.994908 4.456992 2.761029 4.986646 4.997203 4.960724 2.963490 3.895787 6.273817 6.366905 3.563539 5.765053 1.391105 2.426805 2.808102 3.450886 0.000000 1.743868 4.687022 4.556006 3.020547 3.025566 3.683583 5.207582 5.238382 7.497342 6.970139 5.157079 6.769126 2.762758 2.409838 1.404652 5.045086 2.412973 0.000000 2.690603 4.833469 4.049537 4.326454 4.331394 4.797116 4.348945 5.036380 6.552420 6.386975 4.713470 5.987279 2.394405 2.789608 2.431069 4.439607 1.389412 1.394033 0.000000 6.091111 1.754669 3.730254 5.623379 6.883982 5.847560 4.365429 4.714104 4.695986 4.099669 2.460189 3.733487 3.631655 4.085085 4.658678 1.407010 3.842015 4.808528 4.443159 0.000000 7.152196 4.037577 3.299900 7.394632 8.152271 7.327503 3.062608 4.588529 4.113003 4.706631 2.430688 3.745301 3.855208 4.945358 5.779663 1.400779 3.756018 5.702800 4.794945 2.415825 0.000000 3.132681 4.703147 5.244556 1.349972 1.348417 1.350320 6.371948 5.278619 9.350542 8.464587 5.715967 8.428832 3.785858 2.504489 1.514800 6.019392 4.322649 2.554499 3.832042 5.643867 7.085658 0.000000 6.899126 3.996633 5.218160 7.301178 8.509128 7.889541 5.223119 6.494845 2.314411 2.316987 4.185005 1.480194 5.090214 5.880989 6.250112 2.774208 4.662530 5.889202 5.115696 2.383217 2.390672 7.408780 0.000000 6.296905 2.709558 4.903465 6.210935 7.615390 6.828732 5.294518 6.015650 3.556658 2.714544 3.729307 2.466920 4.621560 5.125820 5.442139 2.433615 4.458530 5.285473 4.815453 1.386473 2.798562 6.428793 1.389410 0.000000 7.310657 4.541969 4.570088 7.845325 8.767166 8.126981 4.261771 5.908567 2.728087 3.567070 3.705485 2.478574 4.781106 5.822299 6.414799 2.423627 4.358447 6.091982 5.117042 2.787557 1.386376 7.716760 1.391173 2.433716 0.000000 4.903452 3.762460 2.872853 3.656974 3.660254 2.303177 4.205506 2.621055 8.633834 8.149996 3.489823 7.806243 2.147162 1.081623 2.149153 4.281391 3.402426 3.395103 3.871131 4.439596 5.399368 2.696251 6.484017 5.629774 6.405967 0.000000 6.868148 2.561627 2.254186 5.806871 6.561769 5.036197 3.397008 2.538711 6.948980 6.671635 1.015760 6.164784 3.063912 3.355438 4.522643 2.050612 4.082917 5.260779 5.081736 2.602644 3.294990 5.364963 4.705544 3.976147 4.461670 3.126291 0.000000 4.845499 5.012284 2.892243 6.043884 6.052100 6.008244 2.557468 4.202443 5.772135 6.226211 3.664687 5.454330 2.150179 3.403591 3.890205 3.407653 1.082214 3.398992 2.155018 4.040056 3.298356 5.404628 4.399359 4.517598 3.835810 4.289558 4.399491 0.000000 2.797894 5.600654 4.910363 5.049701 5.050816 5.766922 4.971479 5.996378 6.296064 6.255849 5.521883 5.861162 3.382092 3.871476 3.405316 5.057371 2.150979 2.142590 1.081984 5.021662 5.174724 4.695373 5.219166 5.127398 5.249129 4.953022 5.980536 2.493488 0.000000 7.732216 4.881591 3.144998 8.059004 8.588785 7.771219 2.512186 4.384255 4.788428 5.672216 2.626185 4.626972 4.057808 5.274472 6.241432 2.137536 4.007546 6.200902 5.207663 3.389123 1.081425 7.594179 3.380766 3.879771 2.151635 5.673041 3.602634 3.378694 5.587857 0.000000 6.282409 2.858700 5.780440 6.058572 7.687431 6.950114 6.283693 6.809766 3.881466 2.400947 4.612553 2.668490 5.305655 5.594439 5.698262 3.418604 5.132650 5.516836 5.243644 2.155474 3.878984 6.500803 2.148733 1.080534 3.408012 6.085444 4.693805 5.319383 5.504375 4.960256 0.000000 7.997006 5.622478 5.287780 8.794190 9.621131 9.093576 4.712360 6.652527 2.414242 3.890049 4.584727 2.677371 5.561227 6.699435 7.276935 3.410228 4.992157 6.838468 5.737599 3.868176 2.156334 8.633728 2.144797 3.404223 1.080863 7.324199 5.413477 4.287383 5.715689 2.503502 4.287195 0.000000 C13H7Cl2F3N2O4S 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8261,-2.752,-1.451;-.5456,-.0424,2.5034;-.0179,2.7909,-.5271;3.5002,-1.7547,1.4226;4.8729,-.8809,-.0241;4.0214,.3472,1.5489;-.8228,3.0925,-1.7006;.89,3.7453,.0882;-5.353,-1.9871,-.9971;-4.3681,-3.0556,.6159;-1.1063,2.3651,.7298;-4.5223,-2.0769,-.1029;.8637,1.2595,-.852;1.9478,.9274,-.0484;2.5764,-.3038,-.2112;-1.9589,1.2566,.5421;.3917,.3925,-1.8321;2.0991,-1.1881,-1.1927;1.019,-.8358,-2.0005;-1.8146,.0785,1.2975;-2.9677,1.3149,-.428;3.748,-.6526,.6835;-3.6349,-.9138,.1222;-2.6573,-1.0056,1.1052;-3.8009,.2298,-.6523;2.3038,1.6243,.6982;-.5959,2.3571,1.6081;-.4453,.6784,-2.4558;.6748,-1.5289,-2.7566;-3.0747,2.2246,-1.0029;-2.5506,-1.9096,1.6874;-4.5801,.2642,-1.4006; 0.2391539 0.1250351 0.1041075 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= 616 RedAO= T EigKep= 1.33D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 9.07D-07 NBFU= 613 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= 625 624 624 625 625 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.41519926966 -2528.41519926975 -0.000000000096 -2528.41519927 2 2.521561535058e+03 -1.163574632101e+04 3.753025373719e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323787355 LenY= 11323375833 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. PT423.300S 2023-01-26T00:46:44.000 -101.60144 -101.59337 -89.10768 -24.74105 -24.73633 -24.73624 -19.18394 -19.18382 -19.16007 -19.15972 -14.57959 -14.39601 -10.46278 -10.29915 -10.29194 -10.28506 -10.27394 -10.25999 -10.25944 -10.24891 -10.24593 -10.24285 -10.23989 -10.23620 -10.23228 -9.51619 -9.50804 -8.16912 -7.28082 -7.27294 -7.27087 -7.27069 -7.26285 -7.26212 -6.13214 -6.13134 -6.13014 -1.34632 -1.26264 -1.25845 -1.25554 -1.16600 -1.08937 -1.05774 -0.99865 -0.95323 -0.93579 -0.90161 -0.89801 -0.84273 -0.83393 -0.80926 -0.79693 -0.74864 -0.74284 -0.70540 -0.68254 -0.67685 -0.65794 -0.63419 -0.62372 -0.62364 -0.61425 -0.59660 -0.58118 -0.56921 -0.56698 -0.55537 -0.54617 -0.54120 -0.52603 -0.52145 -0.50473 -0.50205 -0.50201 -0.49437 -0.49066 -0.48703 -0.47068 -0.46719 -0.45964 -0.45715 -0.45542 -0.44427 -0.43999 -0.43974 -0.42179 -0.41776 -0.39287 -0.38939 -0.38798 -0.37122 -0.37038 -0.36455 -0.35696 -0.35424 -0.35066 -0.34371 -0.34156 -0.32591 -0.32553 -0.30849 -0.30366 -0.28920 -0.12646 -0.09546 -0.08260 -0.07133 -0.04884 -0.03065 -0.02460 -0.01612 -0.00304 0.00398 0.00516 0.01504 0.02263 0.02568 0.02918 0.03000 0.03440 0.03817 0.04158 0.04765 0.05500 0.05587 0.06059 0.06296 0.06491 0.06676 0.07338 0.07700 0.08033 0.08405 0.08727 0.08892 0.09115 0.09234 0.09752 0.10063 0.10209 0.10748 0.11287 0.11363 0.11792 0.12371 0.12613 0.12943 0.13144 0.13564 0.13713 0.13813 0.14192 0.14581 0.14711 0.14953 0.15415 0.15977 0.16172 0.16597 0.16686 0.16799 0.17505 0.17892 0.18094 0.18409 0.18672 0.18758 0.19058 0.19568 0.19747 0.19924 0.20057 0.20550 0.20742 0.20864 0.21338 0.21612 0.21766 0.22160 0.22486 0.22815 0.22876 0.23160 0.23618 0.23958 0.23995 0.24522 0.24773 0.25061 0.25449 0.25646 0.25787 0.26324 0.26818 0.26871 0.27368 0.27644 0.27769 0.28717 0.28933 0.29000 0.29363 0.29820 0.30272 0.30819 0.31279 0.31575 0.31737 0.32021 0.32953 0.33045 0.33505 0.33869 0.34405 0.34762 0.35065 0.35545 0.35682 0.36325 0.37017 0.37374 0.37776 0.38021 0.38937 0.39099 0.39784 0.39828 0.40637 0.41223 0.41347 0.41928 0.42654 0.43101 0.44112 0.44586 0.45395 0.45880 0.46123 0.47149 0.47354 0.47844 0.48174 0.48794 0.49613 0.50246 0.51006 0.51804 0.52096 0.52986 0.53684 0.54377 0.55174 0.55574 0.56176 0.56610 0.57336 0.57612 0.58175 0.58872 0.60290 0.60709 0.61147 0.61872 0.62156 0.62377 0.62884 0.63699 0.64884 0.65537 0.65924 0.66126 0.66990 0.67526 0.68000 0.68628 0.69318 0.69949 0.70252 0.70609 0.71691 0.72759 0.74156 0.75002 0.77068 0.78111 0.78775 0.79921 0.80183 0.81361 0.81915 0.82234 0.82508 0.82969 0.83287 0.84296 0.84838 0.85616 0.85785 0.86506 0.86751 0.86975 0.87676 0.88788 0.89754 0.90187 0.91254 0.91785 0.91837 0.92656 0.93463 0.94373 0.94578 0.95376 0.96056 0.97513 0.98143 0.98908 0.99732 1.00082 1.00724 1.02416 1.03045 1.03496 1.04060 1.04914 1.05982 1.06511 1.07434 1.07453 1.08514 1.09164 1.11012 1.11547 1.11898 1.13699 1.15017 1.16468 1.17112 1.17871 1.18286 1.19024 1.19641 1.20164 1.20999 1.21504 1.22617 1.23091 1.23877 1.24673 1.25178 1.26365 1.27757 1.29092 1.29874 1.30039 1.32872 1.34075 1.34968 1.37017 1.38991 1.39898 1.40646 1.42169 1.42687 1.45844 1.46478 1.46780 1.47378 1.47621 1.49285 1.49848 1.50504 1.51164 1.51659 1.52288 1.52883 1.53003 1.54317 1.54585 1.56033 1.56917 1.58230 1.58999 1.60150 1.60831 1.63125 1.64151 1.66575 1.67457 1.67711 1.68197 1.69449 1.70808 1.73223 1.73628 1.75158 1.76110 1.76383 1.77072 1.78463 1.79494 1.84275 1.84878 1.85865 1.86195 1.86985 1.87299 1.88622 1.89204 1.89942 1.90097 1.91659 1.92455 1.93048 1.93878 1.95635 1.96168 1.96623 1.98143 1.98489 1.99121 2.00631 2.01733 2.03088 2.04354 2.07307 2.07937 2.10645 2.11330 2.15719 2.16879 2.17337 2.20685 2.22588 2.23572 2.24154 2.26952 2.27202 2.28470 2.29284 2.30582 2.32294 2.33879 2.38286 2.39547 2.41928 2.43113 2.43762 2.44808 2.47396 2.51250 2.52691 2.53231 2.53617 2.54457 2.58894 2.60054 2.62675 2.64173 2.65282 2.66624 2.67729 2.69151 2.71480 2.71716 2.74147 2.74328 2.74937 2.75627 2.75957 2.75996 2.77411 2.77745 2.78944 2.79634 2.80116 2.80704 2.81571 2.82737 2.83049 2.84952 2.85323 2.86008 2.87034 2.87253 2.87968 2.88386 2.91349 2.92206 2.93529 2.94693 2.96820 2.98783 2.99179 3.02137 3.04926 3.06757 3.07331 3.09484 3.10001 3.11301 3.15249 3.16411 3.21218 3.23099 3.26323 3.28921 3.31824 3.34903 3.35417 3.36015 3.41925 3.46086 3.48483 3.48969 3.52573 3.53401 3.53627 3.57554 3.65717 3.66571 3.68794 3.70409 3.72264 3.72783 3.74684 3.75288 3.76798 3.77046 3.78648 3.79867 3.80882 3.83233 3.87270 3.89261 3.91014 3.93292 3.98119 4.05773 4.06802 4.08903 4.12668 4.13786 4.15160 4.19845 4.30793 4.52260 4.67288 4.68456 4.78726 4.79392 4.86676 4.89241 4.92413 4.97279 4.99771 5.03899 5.06278 5.06775 5.09197 5.10288 5.14565 5.16254 5.30106 5.71765 6.24886 6.29011 6.33201 6.35154 6.37881 6.39042 6.40799 6.47065 6.71665 6.74768 8.17690 9.78791 9.80482 17.35905 17.43169 17.57686 23.43204 23.50842 23.57076 23.84901 23.86860 23.89415 23.91081 23.97520 23.97617 24.03771 24.04597 24.11711 24.13063 25.84881 26.05164 26.17108 26.28666 26.69132 26.75220 35.38416 35.53535 49.85383 49.87727 49.89695 49.98258 66.72912 66.75446 66.81329 189.29408 215.78662 215.80962 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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 0.551978 0.174264 0.466189 -0.027851 -0.037825 -0.130474 -0.124441 -0.056487 0.005384 0.009554 -0.165856 -0.244888 0.211310 -0.048268 -1.448942 -1.099021 -0.364893 0.254660 -0.506350 1.587245 -0.522772 0.710250 0.178636 -0.524556 -0.159170 0.186476 0.243017 0.176160 0.166421 0.177126 0.188726 0.174396 0.00000 0.1206 -0.0008 -0.2792 0.3041 -185.9979 -187.8655 -158.5299 -14.6205 -3.9933 6.0123 -8.5335 -10.4011 18.9346 -14.6205 -3.9933 6.0123 112.6289 -66.4891 16.3646 58.8452 88.4295 10.5934 17.6373 -13.6204 17.2870 8.1308 -8409.3842 -3832.1801 -1616.0221 -440.7410 -20.5051 -223.2125 61.3420 79.2809 27.7037 -2101.7005 -1563.2783 -862.9767 -54.3996 0.3157 -4.3842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-01-26T00:00:00.000 0 Wavefunction flusulfamide CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2528.4151993 RMSD=1.524e-09 Dipole=-0.0456434,0.0168941,-0.1093135 Quadrupole=-16.4331408,1.7229636,14.7101773,-5.4616823,2.1580768,-4.1076251 PG=C01 [X(C13H7Cl2F3N2O4S1)] 0 -0.9854375632 3.7294572059 -1.7499938548 0 0.631445457 -0.039078014 2.4371178955 0 -1.4768802075 -2.3823964026 -0.3113857028 0 -1.9363627554 3.4765584738 1.2061341343 0 -3.6363932803 3.3591728633 -0.1492582144 0 -3.4871548708 1.9949858485 1.5312989738 0 -1.0172019285 -3.1585850443 -1.4524808158 0 -2.7197470933 -2.6527735198 0.3928200895 0 5.5484807192 -1.2439931256 -1.2394011946 0 5.3667361152 0.3087308353 0.2671089304 0 -0.2651626652 -2.5054237902 0.8979513619 0 4.940082941 -0.6544000102 -0.3563010844 0 -1.4258369811 -0.6481021582 -0.7780189376 0 -2.1245517405 0.273619167 -0.0075708819 0 -2.0105696549 1.6328685667 -0.2848688524 0 1.0349000374 -2.0420127142 0.604884202 0 -0.6168495311 -0.2474713919 -1.8364179906 0 -1.1880254678 2.0451105146 -1.3462478497 0 -0.5036127356 1.1081878694 -2.1189597492 0 1.5778438643 -0.9133338859 1.2459550965 0 1.8067814634 -2.7061547073 -0.3570389002 0 -2.7696726542 2.6224705477 0.5748230995 0 3.5834403274 -1.1422479631 -0.0208934065 0 2.8563582083 -0.4655558563 0.9506510167 0 3.0761916242 -2.2549365353 -0.6842076052 0 -2.7571239095 -0.0641500418 0.8021649895 0 -0.6470212925 -2.1569810306 1.7723316956 0 -0.0932045903 -0.9841568163 -2.4316298116 0 0.1164515459 1.4484015032 -2.9377789888 0 1.3842976502 -3.574645012 -0.8435698132 0 3.2765540039 0.39845903 1.4450868739 0 3.6781114242 -2.7589309764 -1.4271390174 Gaussian 16 26-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H7Cl2F3N2O4S)] 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9854,3.7295,-1.75;.6314,-.0391,2.4371;-1.4769,-2.3824,-.3114;-1.9364,3.4766,1.2061;-3.6364,3.3592,-.1493;-3.4872,1.995,1.5313;-1.0172,-3.1586,-1.4525;-2.7197,-2.6528,.3928;5.5485,-1.244,-1.2394;5.3667,.3087,.2671;-.2652,-2.5054,.898;4.9401,-.6544,-.3563;-1.4258,-.6481,-.778;-2.1246,.2736,-.0076;-2.0106,1.6329,-.2849;1.0349,-2.042,.6049;-.6169,-.2475,-1.8364;-1.188,2.0451,-1.3462;-.5036,1.1082,-2.119;1.5778,-.9133,1.246;1.8068,-2.7062,-.357;-2.7697,2.6225,.5748;3.5834,-1.1422,-.0209;2.8564,-.4656,.9507;3.0762,-2.2549,-.6842;-2.7571,-.0641,.8022;-.647,-2.157,1.7723;-.0932,-.9842,-2.4316;.1165,1.4484,-2.9378;1.3843,-3.5746,-.8436;3.2766,.3985,1.4451;3.6781,-2.7589,-1.4271; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gau #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 flusulfamide CONF17 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 35 35 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 641 A 616 A 616 1004 641 104 104 2832.7895413527 32 32 32 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 -0.0453283915 0.000000 5.860723 0.000000 6.298084 4.182159 0.000000 3.115591 4.524230 6.069707 0.000000 3.118819 6.037541 6.136400 2.177377 0.000000 4.475920 4.681965 5.157341 2.169273 2.169689 0.000000 6.894538 5.251508 1.454603 7.206818 7.144209 6.446930 0.000000 6.952147 4.716042 1.453866 6.232486 6.105538 4.846310 2.561180 0.000000 8.227272 6.256664 7.177247 9.180802 10.331479 9.990519 6.842460 8.544729 0.000000 7.491341 5.220430 7.376443 8.015744 9.514983 9.101265 7.465516 8.612637 2.171072 0.000000 6.812059 3.042335 1.716360 6.218681 6.845096 5.571001 2.552786 2.510349 6.321229 6.327378 0.000000 7.501492 5.171670 6.645706 8.172608 9.471408 9.033306 6.554525 7.951583 1.223778 1.224048 5.665158 0.000000 4.505742 3.865285 1.796699 4.605467 4.619540 4.070368 2.631427 2.657776 7.014917 6.938795 2.757841 6.379876 0.000000 4.034406 3.697270 2.750673 3.430352 3.438951 2.681028 3.885102 3.013029 7.918079 7.496404 3.464156 7.133856 1.389735 0.000000 2.755571 4.145463 4.050664 2.372296 2.375251 2.368522 5.030718 4.396467 8.144121 7.515495 4.644456 7.317668 2.405813 1.391921 0.000000 6.552639 2.744377 2.695265 6.296390 7.180705 6.132258 3.112974 3.809905 4.940712 4.940131 1.410958 4.254386 3.148116 3.964768 4.855028 0.000000 3.994908 4.456992 2.761029 4.986646 4.997203 4.960724 2.963490 3.895787 6.273817 6.366905 3.563539 5.765053 1.391105 2.426805 2.808102 3.450886 0.000000 1.743868 4.687022 4.556006 3.020547 3.025566 3.683583 5.207582 5.238382 7.497342 6.970139 5.157079 6.769126 2.762758 2.409838 1.404652 5.045086 2.412973 0.000000 2.690603 4.833469 4.049537 4.326454 4.331394 4.797116 4.348945 5.036380 6.552420 6.386975 4.713470 5.987279 2.394405 2.789608 2.431069 4.439607 1.389412 1.394033 0.000000 6.091111 1.754669 3.730254 5.623379 6.883982 5.847560 4.365429 4.714104 4.695986 4.099669 2.460189 3.733487 3.631655 4.085085 4.658678 1.407010 3.842015 4.808528 4.443159 0.000000 7.152196 4.037577 3.299900 7.394632 8.152271 7.327503 3.062608 4.588529 4.113003 4.706631 2.430688 3.745301 3.855208 4.945358 5.779663 1.400779 3.756018 5.702800 4.794945 2.415825 0.000000 3.132681 4.703147 5.244556 1.349972 1.348417 1.350320 6.371948 5.278619 9.350542 8.464587 5.715967 8.428832 3.785858 2.504489 1.514800 6.019392 4.322649 2.554499 3.832042 5.643867 7.085658 0.000000 6.899126 3.996633 5.218160 7.301178 8.509128 7.889541 5.223119 6.494845 2.314411 2.316987 4.185005 1.480194 5.090214 5.880989 6.250112 2.774208 4.662530 5.889202 5.115696 2.383217 2.390672 7.408780 0.000000 6.296905 2.709558 4.903465 6.210935 7.615390 6.828732 5.294518 6.015650 3.556658 2.714544 3.729307 2.466920 4.621560 5.125820 5.442139 2.433615 4.458530 5.285473 4.815453 1.386473 2.798562 6.428793 1.389410 0.000000 7.310657 4.541969 4.570088 7.845325 8.767166 8.126981 4.261771 5.908567 2.728087 3.567070 3.705485 2.478574 4.781106 5.822299 6.414799 2.423627 4.358447 6.091982 5.117042 2.787557 1.386376 7.716760 1.391173 2.433716 0.000000 4.903452 3.762460 2.872853 3.656974 3.660254 2.303177 4.205506 2.621055 8.633834 8.149996 3.489823 7.806243 2.147162 1.081623 2.149153 4.281391 3.402426 3.395103 3.871131 4.439596 5.399368 2.696251 6.484017 5.629774 6.405967 0.000000 6.868148 2.561627 2.254186 5.806871 6.561769 5.036197 3.397008 2.538711 6.948980 6.671635 1.015760 6.164784 3.063912 3.355438 4.522643 2.050612 4.082917 5.260779 5.081736 2.602644 3.294990 5.364963 4.705544 3.976147 4.461670 3.126291 0.000000 4.845499 5.012284 2.892243 6.043884 6.052100 6.008244 2.557468 4.202443 5.772135 6.226211 3.664687 5.454330 2.150179 3.403591 3.890205 3.407653 1.082214 3.398992 2.155018 4.040056 3.298356 5.404628 4.399359 4.517598 3.835810 4.289558 4.399491 0.000000 2.797894 5.600654 4.910363 5.049701 5.050816 5.766922 4.971479 5.996378 6.296064 6.255849 5.521883 5.861162 3.382092 3.871476 3.405316 5.057371 2.150979 2.142590 1.081984 5.021662 5.174724 4.695373 5.219166 5.127398 5.249129 4.953022 5.980536 2.493488 0.000000 7.732216 4.881591 3.144998 8.059004 8.588785 7.771219 2.512186 4.384255 4.788428 5.672216 2.626185 4.626972 4.057808 5.274472 6.241432 2.137536 4.007546 6.200902 5.207663 3.389123 1.081425 7.594179 3.380766 3.879771 2.151635 5.673041 3.602634 3.378694 5.587857 0.000000 6.282409 2.858700 5.780440 6.058572 7.687431 6.950114 6.283693 6.809766 3.881466 2.400947 4.612553 2.668490 5.305655 5.594439 5.698262 3.418604 5.132650 5.516836 5.243644 2.155474 3.878984 6.500803 2.148733 1.080534 3.408012 6.085444 4.693805 5.319383 5.504375 4.960256 0.000000 7.997006 5.622478 5.287780 8.794190 9.621131 9.093576 4.712360 6.652527 2.414242 3.890049 4.584727 2.677371 5.561227 6.699435 7.276935 3.410228 4.992157 6.838468 5.737599 3.868176 2.156334 8.633728 2.144797 3.404223 1.080863 7.324199 5.413477 4.287383 5.715689 2.503502 4.287195 0.000000 C13H7Cl2F3N2O4S 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8261,-2.752,-1.451;-.5456,-.0424,2.5034;-.0179,2.7909,-.5271;3.5002,-1.7547,1.4226;4.8729,-.8809,-.0241;4.0214,.3472,1.5489;-.8228,3.0925,-1.7006;.89,3.7453,.0882;-5.353,-1.9871,-.9971;-4.3681,-3.0556,.6159;-1.1063,2.3651,.7298;-4.5223,-2.0769,-.1029;.8637,1.2595,-.852;1.9478,.9274,-.0484;2.5764,-.3038,-.2112;-1.9589,1.2566,.5421;.3917,.3925,-1.8321;2.0991,-1.1881,-1.1927;1.019,-.8358,-2.0005;-1.8146,.0785,1.2975;-2.9677,1.3149,-.428;3.748,-.6526,.6835;-3.6349,-.9138,.1222;-2.6573,-1.0056,1.1052;-3.8009,.2298,-.6523;2.3038,1.6243,.6982;-.5959,2.3571,1.6081;-.4453,.6784,-2.4558;.6748,-1.5289,-2.7566;-3.0747,2.2246,-1.0029;-2.5506,-1.9096,1.6874;-4.5801,.2642,-1.4006; 0.2391539 0.1250351 0.1041075 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= 616 RedAO= T EigKep= 1.33D-06 NBF= 616 NBsUse= 613 1.00D-06 EigRej= 9.07D-07 NBFU= 613 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= 625 624 624 625 625 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.41519926963 -2528.41519926959 0.000000000036 -2528.41519927 2 2.521561535058e+03 -1.163574632101e+04 3.753025373719e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323787355 LenY= 11323375833 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7539 330.28 0.0080 0.000 100 105 0.17882 101 105 0.64295 101 109 0.12730 104 105 0.17126 -2528.27724452 2 Singlet-A 3.9473 314.10 0.1592 0.000 101 105 -0.15305 102 105 -0.11852 104 105 0.66499 3 Singlet-A 4.1949 295.56 0.0334 0.000 102 105 0.36148 103 105 0.56444 104 105 0.10629 104 108 -0.15192 4 Singlet-A 4.2726 290.19 0.0004 0.000 99 105 0.68290 99 109 0.12526 5 Singlet-A 4.4258 280.14 0.0837 0.000 102 105 0.55516 103 105 -0.40273 104 106 0.11508 6 Singlet-A 4.6446 266.95 0.0425 0.000 102 105 -0.11797 104 106 0.66995 7 Singlet-A 4.8692 254.63 0.0015 0.000 100 105 0.48551 100 106 0.18649 101 105 -0.13753 103 107 0.15431 104 107 0.40411 8 Singlet-A 4.9441 250.77 0.0012 0.000 100 105 -0.46096 100 106 0.15189 101 105 0.12757 104 107 0.48258 9 Singlet-A 5.0913 243.52 0.0184 0.000 100 106 0.23740 102 107 -0.16087 103 106 0.44886 103 107 0.36471 104 107 -0.23033 10 Singlet-A 5.1220 242.06 0.0158 0.000 100 106 -0.11502 102 106 0.49850 102 107 0.10508 103 106 0.31865 103 107 -0.23092 104 107 0.16013 104 108 -0.17756 PT14533.800S 2023-01-26T01:17:16.000 -101.60144 -101.59337 -89.10768 -24.74105 -24.73633 -24.73624 -19.18394 -19.18382 -19.16007 -19.15972 -14.57959 -14.39601 -10.46278 -10.29915 -10.29194 -10.28506 -10.27394 -10.25999 -10.25944 -10.24891 -10.24593 -10.24285 -10.23989 -10.23620 -10.23228 -9.51619 -9.50804 -8.16912 -7.28082 -7.27294 -7.27087 -7.27069 -7.26285 -7.26212 -6.13214 -6.13134 -6.13014 -1.34632 -1.26264 -1.25845 -1.25554 -1.16600 -1.08937 -1.05774 -0.99865 -0.95323 -0.93579 -0.90161 -0.89801 -0.84273 -0.83393 -0.80926 -0.79693 -0.74864 -0.74284 -0.70540 -0.68254 -0.67685 -0.65794 -0.63419 -0.62372 -0.62364 -0.61425 -0.59660 -0.58118 -0.56921 -0.56698 -0.55537 -0.54617 -0.54120 -0.52603 -0.52145 -0.50473 -0.50205 -0.50201 -0.49437 -0.49066 -0.48703 -0.47068 -0.46719 -0.45964 -0.45715 -0.45542 -0.44427 -0.43999 -0.43974 -0.42179 -0.41776 -0.39287 -0.38939 -0.38798 -0.37122 -0.37038 -0.36455 -0.35696 -0.35424 -0.35066 -0.34371 -0.34156 -0.32591 -0.32553 -0.30849 -0.30366 -0.28920 -0.12646 -0.09546 -0.08260 -0.07133 -0.04884 -0.03065 -0.02460 -0.01612 -0.00304 0.00398 0.00516 0.01504 0.02263 0.02568 0.02918 0.03000 0.03440 0.03817 0.04158 0.04765 0.05500 0.05587 0.06059 0.06296 0.06491 0.06676 0.07338 0.07700 0.08033 0.08405 0.08727 0.08892 0.09115 0.09234 0.09752 0.10063 0.10209 0.10748 0.11287 0.11363 0.11792 0.12371 0.12613 0.12943 0.13144 0.13564 0.13713 0.13813 0.14192 0.14581 0.14711 0.14953 0.15415 0.15977 0.16172 0.16597 0.16686 0.16799 0.17505 0.17892 0.18094 0.18409 0.18672 0.18758 0.19058 0.19568 0.19747 0.19924 0.20057 0.20550 0.20742 0.20864 0.21338 0.21612 0.21766 0.22160 0.22486 0.22815 0.22876 0.23160 0.23618 0.23958 0.23995 0.24522 0.24773 0.25061 0.25449 0.25646 0.25787 0.26324 0.26818 0.26871 0.27368 0.27644 0.27769 0.28717 0.28933 0.29000 0.29363 0.29820 0.30272 0.30819 0.31279 0.31575 0.31737 0.32021 0.32953 0.33045 0.33505 0.33869 0.34405 0.34762 0.35065 0.35545 0.35682 0.36325 0.37017 0.37374 0.37776 0.38021 0.38937 0.39099 0.39784 0.39828 0.40637 0.41223 0.41347 0.41928 0.42654 0.43101 0.44112 0.44586 0.45395 0.45880 0.46123 0.47149 0.47354 0.47844 0.48174 0.48794 0.49613 0.50246 0.51006 0.51804 0.52096 0.52986 0.53684 0.54377 0.55174 0.55574 0.56176 0.56610 0.57336 0.57612 0.58175 0.58872 0.60290 0.60709 0.61147 0.61872 0.62156 0.62377 0.62884 0.63699 0.64884 0.65537 0.65924 0.66126 0.66990 0.67526 0.68000 0.68628 0.69318 0.69949 0.70252 0.70609 0.71691 0.72759 0.74156 0.75002 0.77068 0.78111 0.78775 0.79921 0.80183 0.81361 0.81915 0.82234 0.82508 0.82969 0.83287 0.84296 0.84838 0.85616 0.85785 0.86506 0.86751 0.86975 0.87676 0.88788 0.89754 0.90187 0.91254 0.91785 0.91837 0.92656 0.93463 0.94373 0.94578 0.95376 0.96056 0.97513 0.98143 0.98908 0.99732 1.00082 1.00724 1.02416 1.03045 1.03496 1.04060 1.04914 1.05982 1.06511 1.07434 1.07453 1.08514 1.09164 1.11012 1.11547 1.11898 1.13699 1.15017 1.16468 1.17112 1.17871 1.18286 1.19024 1.19641 1.20164 1.20999 1.21504 1.22617 1.23091 1.23877 1.24673 1.25178 1.26365 1.27757 1.29092 1.29874 1.30039 1.32872 1.34075 1.34968 1.37017 1.38991 1.39898 1.40646 1.42169 1.42687 1.45844 1.46478 1.46780 1.47378 1.47621 1.49285 1.49848 1.50504 1.51164 1.51659 1.52288 1.52883 1.53003 1.54317 1.54585 1.56033 1.56917 1.58230 1.58999 1.60150 1.60831 1.63125 1.64151 1.66575 1.67457 1.67711 1.68197 1.69449 1.70808 1.73223 1.73628 1.75158 1.76110 1.76383 1.77072 1.78463 1.79494 1.84275 1.84878 1.85865 1.86195 1.86985 1.87299 1.88622 1.89204 1.89942 1.90097 1.91659 1.92455 1.93048 1.93878 1.95635 1.96168 1.96623 1.98143 1.98489 1.99121 2.00631 2.01733 2.03088 2.04354 2.07307 2.07937 2.10645 2.11330 2.15719 2.16879 2.17337 2.20685 2.22588 2.23572 2.24154 2.26952 2.27202 2.28470 2.29284 2.30582 2.32294 2.33879 2.38286 2.39547 2.41928 2.43113 2.43762 2.44808 2.47396 2.51250 2.52691 2.53231 2.53617 2.54457 2.58894 2.60054 2.62675 2.64173 2.65282 2.66624 2.67729 2.69151 2.71480 2.71716 2.74147 2.74328 2.74937 2.75627 2.75957 2.75996 2.77411 2.77745 2.78944 2.79634 2.80116 2.80704 2.81571 2.82737 2.83049 2.84952 2.85323 2.86008 2.87034 2.87253 2.87968 2.88386 2.91349 2.92206 2.93529 2.94693 2.96820 2.98783 2.99179 3.02137 3.04926 3.06757 3.07331 3.09484 3.10001 3.11301 3.15249 3.16411 3.21218 3.23099 3.26323 3.28921 3.31824 3.34903 3.35417 3.36015 3.41925 3.46086 3.48483 3.48969 3.52573 3.53401 3.53627 3.57554 3.65717 3.66571 3.68794 3.70409 3.72264 3.72783 3.74684 3.75288 3.76798 3.77046 3.78648 3.79867 3.80882 3.83233 3.87270 3.89261 3.91014 3.93292 3.98119 4.05773 4.06802 4.08903 4.12668 4.13786 4.15160 4.19845 4.30793 4.52260 4.67288 4.68456 4.78726 4.79392 4.86676 4.89241 4.92413 4.97279 4.99771 5.03899 5.06278 5.06775 5.09197 5.10288 5.14565 5.16254 5.30106 5.71765 6.24886 6.29011 6.33201 6.35154 6.37881 6.39042 6.40799 6.47065 6.71665 6.74768 8.17690 9.78791 9.80482 17.35905 17.43169 17.57686 23.43204 23.50842 23.57076 23.84901 23.86860 23.89415 23.91081 23.97520 23.97617 24.03771 24.04597 24.11711 24.13063 25.84881 26.05164 26.17108 26.28666 26.69132 26.75220 35.38416 35.53535 49.85383 49.87727 49.89695 49.98258 66.72912 66.75446 66.81329 189.29408 215.78662 215.80962 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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H 0.551978 0.174264 0.466189 -0.027851 -0.037825 -0.130474 -0.124441 -0.056487 0.005384 0.009554 -0.165856 -0.244888 0.211310 -0.048268 -1.448942 -1.099021 -0.364893 0.254660 -0.506350 1.587245 -0.522772 0.710250 0.178636 -0.524556 -0.159170 0.186476 0.243017 0.176160 0.166421 0.177126 0.188726 0.174396 -0.00000 0.1206 -0.0008 -0.2792 0.3041 -185.9979 -187.8655 -158.5299 -14.6205 -3.9933 6.0123 -8.5335 -10.4011 18.9346 -14.6205 -3.9933 6.0123 112.6289 -66.4891 16.3646 58.8452 88.4295 10.5934 17.6373 -13.6204 17.2870 8.1308 -8409.3842 -3832.1801 -1616.0221 -440.7410 -20.5051 -223.2125 61.3420 79.2809 27.7037 -2101.7005 -1563.2783 -862.9767 -54.3996 0.3157 -4.3842 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-01-26T00:00:00.000 0 Electronic spectrum flusulfamide CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2528.4151993 RMSD=1.489e-09 PG=C01 [X(C13H7Cl2F3N2O4S1)] 0 -0.9854375632 3.7294572059 -1.7499938548 0 0.631445457 -0.039078014 2.4371178955 0 -1.4768802075 -2.3823964026 -0.3113857028 0 -1.9363627554 3.4765584738 1.2061341343 0 -3.6363932803 3.3591728633 -0.1492582144 0 -3.4871548708 1.9949858485 1.5312989738 0 -1.0172019285 -3.1585850443 -1.4524808158 0 -2.7197470933 -2.6527735198 0.3928200895 0 5.5484807192 -1.2439931256 -1.2394011946 0 5.3667361152 0.3087308353 0.2671089304 0 -0.2651626652 -2.5054237902 0.8979513619 0 4.940082941 -0.6544000102 -0.3563010844 0 -1.4258369811 -0.6481021582 -0.7780189376 0 -2.1245517405 0.273619167 -0.0075708819 0 -2.0105696549 1.6328685667 -0.2848688524 0 1.0349000374 -2.0420127142 0.604884202 0 -0.6168495311 -0.2474713919 -1.8364179906 0 -1.1880254678 2.0451105146 -1.3462478497 0 -0.5036127356 1.1081878694 -2.1189597492 0 1.5778438643 -0.9133338859 1.2459550965 0 1.8067814634 -2.7061547073 -0.3570389002 0 -2.7696726542 2.6224705477 0.5748230995 0 3.5834403274 -1.1422479631 -0.0208934065 0 2.8563582083 -0.4655558563 0.9506510167 0 3.0761916242 -2.2549365353 -0.6842076052 0 -2.7571239095 -0.0641500418 0.8021649895 0 -0.6470212925 -2.1569810306 1.7723316956 0 -0.0932045903 -0.9841568163 -2.4316298116 0 0.1164515459 1.4484015032 -2.9377789888 0 1.3842976502 -3.574645012 -0.8435698132 0 3.2765540039 0.39845903 1.4450868739 0 3.6781114242 -2.7589309764 -1.4271390174 Gaussian 16 26-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H7Cl2F3N2O4S)] 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9854,3.7295,-1.75;.6314,-.0391,2.4371;-1.4769,-2.3824,-.3114;-1.9364,3.4766,1.2061;-3.6364,3.3592,-.1493;-3.4872,1.995,1.5313;-1.0172,-3.1586,-1.4525;-2.7197,-2.6528,.3928;5.5485,-1.244,-1.2394;5.3667,.3087,.2671;-.2652,-2.5054,.898;4.9401,-.6544,-.3563;-1.4258,-.6481,-.778;-2.1246,.2736,-.0076;-2.0106,1.6329,-.2849;1.0349,-2.042,.6049;-.6169,-.2475,-1.8364;-1.188,2.0451,-1.3462;-.5036,1.1082,-2.119;1.5778,-.9133,1.246;1.8068,-2.7062,-.357;-2.7697,2.6225,.5748;3.5834,-1.1422,-.0209;2.8564,-.4656,.9507;3.0762,-2.2549,-.6842;-2.7571,-.0641,.8022;-.647,-2.157,1.7723;-.0932,-.9842,-2.4316;.1165,1.4484,-2.9378;1.3843,-3.5746,-.8436;3.2766,.3985,1.4451;3.6781,-2.7589,-1.4271; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flusulfamide/gau #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 flusulfamide CONF17 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 35 35 32 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1212 A 1062 A 1062 1575 1212 104 104 2832.7895413527 32 32 32 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 -0.0453283915 0.000000 5.860723 0.000000 6.298084 4.182159 0.000000 3.115591 4.524230 6.069707 0.000000 3.118819 6.037541 6.136400 2.177377 0.000000 4.475920 4.681965 5.157341 2.169273 2.169689 0.000000 6.894538 5.251508 1.454603 7.206818 7.144209 6.446930 0.000000 6.952147 4.716042 1.453866 6.232486 6.105538 4.846310 2.561180 0.000000 8.227272 6.256664 7.177247 9.180802 10.331479 9.990519 6.842460 8.544729 0.000000 7.491341 5.220430 7.376443 8.015744 9.514983 9.101265 7.465516 8.612637 2.171072 0.000000 6.812059 3.042335 1.716360 6.218681 6.845096 5.571001 2.552786 2.510349 6.321229 6.327378 0.000000 7.501492 5.171670 6.645706 8.172608 9.471408 9.033306 6.554525 7.951583 1.223778 1.224048 5.665158 0.000000 4.505742 3.865285 1.796699 4.605467 4.619540 4.070368 2.631427 2.657776 7.014917 6.938795 2.757841 6.379876 0.000000 4.034406 3.697270 2.750673 3.430352 3.438951 2.681028 3.885102 3.013029 7.918079 7.496404 3.464156 7.133856 1.389735 0.000000 2.755571 4.145463 4.050664 2.372296 2.375251 2.368522 5.030718 4.396467 8.144121 7.515495 4.644456 7.317668 2.405813 1.391921 0.000000 6.552639 2.744377 2.695265 6.296390 7.180705 6.132258 3.112974 3.809905 4.940712 4.940131 1.410958 4.254386 3.148116 3.964768 4.855028 0.000000 3.994908 4.456992 2.761029 4.986646 4.997203 4.960724 2.963490 3.895787 6.273817 6.366905 3.563539 5.765053 1.391105 2.426805 2.808102 3.450886 0.000000 1.743868 4.687022 4.556006 3.020547 3.025566 3.683583 5.207582 5.238382 7.497342 6.970139 5.157079 6.769126 2.762758 2.409838 1.404652 5.045086 2.412973 0.000000 2.690603 4.833469 4.049537 4.326454 4.331394 4.797116 4.348945 5.036380 6.552420 6.386975 4.713470 5.987279 2.394405 2.789608 2.431069 4.439607 1.389412 1.394033 0.000000 6.091111 1.754669 3.730254 5.623379 6.883982 5.847560 4.365429 4.714104 4.695986 4.099669 2.460189 3.733487 3.631655 4.085085 4.658678 1.407010 3.842015 4.808528 4.443159 0.000000 7.152196 4.037577 3.299900 7.394632 8.152271 7.327503 3.062608 4.588529 4.113003 4.706631 2.430688 3.745301 3.855208 4.945358 5.779663 1.400779 3.756018 5.702800 4.794945 2.415825 0.000000 3.132681 4.703147 5.244556 1.349972 1.348417 1.350320 6.371948 5.278619 9.350542 8.464587 5.715967 8.428832 3.785858 2.504489 1.514800 6.019392 4.322649 2.554499 3.832042 5.643867 7.085658 0.000000 6.899126 3.996633 5.218160 7.301178 8.509128 7.889541 5.223119 6.494845 2.314411 2.316987 4.185005 1.480194 5.090214 5.880989 6.250112 2.774208 4.662530 5.889202 5.115696 2.383217 2.390672 7.408780 0.000000 6.296905 2.709558 4.903465 6.210935 7.615390 6.828732 5.294518 6.015650 3.556658 2.714544 3.729307 2.466920 4.621560 5.125820 5.442139 2.433615 4.458530 5.285473 4.815453 1.386473 2.798562 6.428793 1.389410 0.000000 7.310657 4.541969 4.570088 7.845325 8.767166 8.126981 4.261771 5.908567 2.728087 3.567070 3.705485 2.478574 4.781106 5.822299 6.414799 2.423627 4.358447 6.091982 5.117042 2.787557 1.386376 7.716760 1.391173 2.433716 0.000000 4.903452 3.762460 2.872853 3.656974 3.660254 2.303177 4.205506 2.621055 8.633834 8.149996 3.489823 7.806243 2.147162 1.081623 2.149153 4.281391 3.402426 3.395103 3.871131 4.439596 5.399368 2.696251 6.484017 5.629774 6.405967 0.000000 6.868148 2.561627 2.254186 5.806871 6.561769 5.036197 3.397008 2.538711 6.948980 6.671635 1.015760 6.164784 3.063912 3.355438 4.522643 2.050612 4.082917 5.260779 5.081736 2.602644 3.294990 5.364963 4.705544 3.976147 4.461670 3.126291 0.000000 4.845499 5.012284 2.892243 6.043884 6.052100 6.008244 2.557468 4.202443 5.772135 6.226211 3.664687 5.454330 2.150179 3.403591 3.890205 3.407653 1.082214 3.398992 2.155018 4.040056 3.298356 5.404628 4.399359 4.517598 3.835810 4.289558 4.399491 0.000000 2.797894 5.600654 4.910363 5.049701 5.050816 5.766922 4.971479 5.996378 6.296064 6.255849 5.521883 5.861162 3.382092 3.871476 3.405316 5.057371 2.150979 2.142590 1.081984 5.021662 5.174724 4.695373 5.219166 5.127398 5.249129 4.953022 5.980536 2.493488 0.000000 7.732216 4.881591 3.144998 8.059004 8.588785 7.771219 2.512186 4.384255 4.788428 5.672216 2.626185 4.626972 4.057808 5.274472 6.241432 2.137536 4.007546 6.200902 5.207663 3.389123 1.081425 7.594179 3.380766 3.879771 2.151635 5.673041 3.602634 3.378694 5.587857 0.000000 6.282409 2.858700 5.780440 6.058572 7.687431 6.950114 6.283693 6.809766 3.881466 2.400947 4.612553 2.668490 5.305655 5.594439 5.698262 3.418604 5.132650 5.516836 5.243644 2.155474 3.878984 6.500803 2.148733 1.080534 3.408012 6.085444 4.693805 5.319383 5.504375 4.960256 0.000000 7.997006 5.622478 5.287780 8.794190 9.621131 9.093576 4.712360 6.652527 2.414242 3.890049 4.584727 2.677371 5.561227 6.699435 7.276935 3.410228 4.992157 6.838468 5.737599 3.868176 2.156334 8.633728 2.144797 3.404223 1.080863 7.324199 5.413477 4.287383 5.715689 2.503502 4.287195 0.000000 C13H7Cl2F3N2O4S 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 0 408.11630959999985 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;4;5;6;11;12;7;8;9;10;3;26;27;28;29;30;31;32/rA:32nCl0Cl0S0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8261,-2.752,-1.451;-.5456,-.0424,2.5034;-.0179,2.7909,-.5271;3.5002,-1.7547,1.4226;4.8729,-.8809,-.0241;4.0214,.3472,1.5489;-.8228,3.0925,-1.7006;.89,3.7453,.0882;-5.353,-1.9871,-.9971;-4.3681,-3.0556,.6159;-1.1063,2.3651,.7298;-4.5223,-2.0769,-.1029;.8637,1.2595,-.852;1.9478,.9274,-.0484;2.5764,-.3038,-.2112;-1.9589,1.2566,.5421;.3917,.3925,-1.8321;2.0991,-1.1881,-1.1927;1.019,-.8358,-2.0005;-1.8146,.0785,1.2975;-2.9677,1.3149,-.428;3.748,-.6526,.6835;-3.6349,-.9138,.1222;-2.6573,-1.0056,1.1052;-3.8009,.2298,-.6523;2.3038,1.6243,.6982;-.5959,2.3571,1.6081;-.4453,.6784,-2.4558;.6748,-1.5289,-2.7566;-3.0747,2.2246,-1.0029;-2.5506,-1.9096,1.6874;-4.5801,.2642,-1.4006; 0.2391539 0.1250351 0.1041075 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= 1062 RedAO= T EigKep= 1.07D-06 NBF= 1062 NBsUse= 1056 1.00D-06 EigRej= 9.30D-07 NBFU= 1056 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= 1176 1164 1170 1176 1176 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -2528.41743788164 -2528.48923180121 -0.071793919567 -2528.55501554786 -0.065783746646 -2528.56269238455 -0.007676836692 -2528.56310161399 -0.000409229441 -2528.56314012426 -0.000038510275 -2528.56314875147 -0.000008627211 -2528.56314931549 -0.000000564017 -2528.56314944823 -0.000000132740 -2528.56314947949 -0.000000031259 -2528.56314948080 -0.000000001315 -2528.56314948058 0.000000000223 -2528.56314948124 -0.000000000659 -2528.56314948 13 2.520927897502e+03 -1.163650289966e+04 3.754267639716e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321662707 LenY= 11320192551 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.73125 2.74405 2.74860 2.75853 2.76927 2.78837 2.79423 2.79658 2.81338 2.81938 2.82416 2.82972 2.83673 2.84097 2.86149 2.86466 2.87047 2.87890 2.88701 2.89672 2.90193 2.90541 2.92050 2.93898 2.94196 2.95869 2.96192 2.98051 2.98819 2.99940 3.01438 3.02626 3.04482 3.04803 3.07172 3.07496 3.08809 3.10600 3.11419 3.12127 3.14157 3.14902 3.16005 3.16197 3.16867 3.17855 3.18511 3.19132 3.20249 3.21064 3.22128 3.22698 3.23902 3.24417 3.25011 3.26050 3.27460 3.27932 3.30507 3.31299 3.31815 3.32548 3.32628 3.34932 3.35456 3.36612 3.36813 3.37495 3.38830 3.38994 3.40624 3.40885 3.41637 3.42796 3.43358 3.44264 3.45338 3.46552 3.47058 3.47238 3.48679 3.50706 3.50785 3.52397 3.53414 3.53842 3.55084 3.56778 3.56891 3.57083 3.57440 3.58241 3.58518 3.58984 3.59687 3.60690 3.60998 3.62483 3.62978 3.64719 3.65043 3.66477 3.67262 3.67986 3.68009 3.68157 3.69567 3.70069 3.71422 3.73445 3.74297 3.75407 3.76383 3.76502 3.78328 3.79221 3.80297 3.82115 3.82805 3.83266 3.84892 3.85764 3.90406 3.92193 3.93144 3.95945 3.96836 3.98315 4.02260 4.03526 4.03993 4.04849 4.06673 4.10814 4.11735 4.12757 4.13749 4.14914 4.17074 4.18118 4.20221 4.20866 4.21797 4.24062 4.25409 4.26720 4.27196 4.28854 4.29227 4.30167 4.30406 4.31881 4.32452 4.34422 4.34732 4.35096 4.36182 4.36409 4.38367 4.39931 4.42639 4.44296 4.46915 4.47800 4.49272 4.49791 4.51979 4.53474 4.55229 4.57449 4.58319 4.60387 4.62420 4.63028 4.63388 4.63786 4.66783 4.67761 4.67849 4.68317 4.70258 4.71249 4.71863 4.72691 4.75485 4.76009 4.77669 4.78452 4.79823 4.80214 4.81788 4.82740 4.85255 4.86485 4.91870 4.92256 4.93372 4.93864 4.95416 4.95934 4.97767 4.99604 5.00691 5.01433 5.02317 5.02932 5.03298 5.04360 5.05788 5.06539 5.06990 5.07341 5.07952 5.09555 5.13108 5.14692 5.15208 5.16076 5.16879 5.17686 5.18386 5.19975 5.21380 5.22119 5.22789 5.23232 5.25669 5.26197 5.26530 5.27940 5.31353 5.34032 5.34608 5.36895 5.37830 5.38890 5.39071 5.40571 5.41095 5.44044 5.45878 5.46667 5.49180 5.55084 5.60919 5.64766 5.66201 5.67075 5.70319 5.70589 5.71665 5.75826 5.79966 5.83335 5.84017 5.84257 5.90693 5.92099 5.93926 5.95147 5.98529 6.00124 6.08477 6.08963 6.13780 6.24660 6.28202 6.34861 6.36851 6.44871 6.45600 6.46150 6.48073 6.51194 6.51820 6.52356 6.53600 6.53715 6.57422 6.57845 6.58867 6.58963 6.60518 6.61913 6.62185 6.63072 6.69397 6.70095 6.72413 6.73700 6.77953 6.82313 6.82950 6.85435 6.89163 6.90286 6.94907 7.04223 7.06749 7.08181 7.09767 7.10471 7.11765 7.12437 7.13945 7.15771 7.17677 7.18430 7.18953 7.23602 7.25237 7.26915 7.28123 7.29172 7.29968 7.30968 7.32017 7.33903 7.35087 7.36130 7.36869 7.40261 7.40781 7.41760 7.42999 7.43515 7.45208 7.46101 7.47562 7.50931 7.51876 7.58100 7.58908 7.60014 7.61908 7.62450 7.65021 7.67757 7.70458 7.80725 7.81809 7.82311 7.83975 7.85716 7.87096 7.87456 7.91098 7.91833 7.92729 7.93158 7.93883 7.99737 8.00942 8.02592 8.06579 8.08992 8.23226 8.23901 8.25804 8.27083 8.34564 8.37392 8.41270 8.41787 8.44291 8.53444 8.93784 9.06526 9.13013 9.19983 9.32280 9.33584 10.06763 10.07922 10.28575 10.32002 10.36749 10.45727 10.58262 10.71681 10.93763 11.12034 11.19734 11.22936 14.28025 14.28291 14.32138 14.33424 14.34472 14.34552 14.35462 14.38736 14.44067 14.45834 14.47597 14.52025 14.57859 14.58452 14.62365 14.65592 14.78540 14.87582 14.95568 15.41095 17.84004 17.95917 18.28947 19.26808 19.27324 19.30366 19.32522 19.33290 19.34149 19.35279 19.36747 19.39077 19.42729 19.44507 19.45094 19.61396 19.83701 19.85892 23.89821 24.03171 24.39759 24.87423 24.87753 24.92260 24.96633 25.29661 25.30370 25.36321 25.39055 25.73986 25.75081 26.12551 26.36235 27.07537 27.11993 28.35207 28.44549 35.92922 36.14208 50.06060 50.17203 50.33408 50.50735 66.95913 67.00990 67.04017 190.21440 216.07926 216.10157 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 Cl Cl S F F F O O O O N N C C C C C C C C C C C C C H H H H H H H -0.373574 -0.493491 0.565917 -0.392930 -0.406861 -0.525167 -0.502147 -0.437144 -0.375292 -0.383062 -0.560830 -0.113306 0.979393 -0.175641 -1.179802 0.912124 -0.467683 0.880708 -0.273899 1.175552 -0.058551 1.540153 0.784791 -0.906923 -0.456159 0.179237 0.200051 0.170436 0.155317 0.165237 0.190553 0.182994 -0.00000 0.1564 0.0610 -0.1938 0.2564 -183.5488 -185.4524 -157.3707 -14.2216 -3.7714 5.7027 -8.0915 -9.9951 18.0866 -14.2216 -3.7714 5.7027 112.5460 -61.6809 16.6055 57.0389 85.4565 9.9605 17.2295 -12.3164 18.0266 7.8917 -8314.4514 -3778.0355 -1607.0918 -423.3013 -12.8832 -210.8381 55.8439 80.5940 23.1768 -2073.0264 -1550.1873 -854.1929 -51.6030 2.5363 -3.8945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-01-26T00:00:00.000 0 Single Point flusulfamide CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2528.5631495 RMSD=6.611e-09 Dipole=-0.0687444,0.0066156,-0.0735445 Quadrupole=-15.8500429,1.804652,14.045391,-5.3372813,2.0677423,-3.8874855 PG=C01 [X(C13H7Cl2F3N2O4S1)] 0 -0.9854375632 3.7294572059 -1.7499938548 0 0.631445457 -0.039078014 2.4371178955 0 -1.4768802075 -2.3823964026 -0.3113857028 0 -1.9363627554 3.4765584738 1.2061341343 0 -3.6363932803 3.3591728633 -0.1492582144 0 -3.4871548708 1.9949858485 1.5312989738 0 -1.0172019285 -3.1585850443 -1.4524808158 0 -2.7197470933 -2.6527735198 0.3928200895 0 5.5484807192 -1.2439931256 -1.2394011946 0 5.3667361152 0.3087308353 0.2671089304 0 -0.2651626652 -2.5054237902 0.8979513619 0 4.940082941 -0.6544000102 -0.3563010844 0 -1.4258369811 -0.6481021582 -0.7780189376 0 -2.1245517405 0.273619167 -0.0075708819 0 -2.0105696549 1.6328685667 -0.2848688524 0 1.0349000374 -2.0420127142 0.604884202 0 -0.6168495311 -0.2474713919 -1.8364179906 0 -1.1880254678 2.0451105146 -1.3462478497 0 -0.5036127356 1.1081878694 -2.1189597492 0 1.5778438643 -0.9133338859 1.2459550965 0 1.8067814634 -2.7061547073 -0.3570389002 0 -2.7696726542 2.6224705477 0.5748230995 0 3.5834403274 -1.1422479631 -0.0208934065 0 2.8563582083 -0.4655558563 0.9506510167 0 3.0761916242 -2.2549365353 -0.6842076052 0 -2.7571239095 -0.0641500418 0.8021649895 0 -0.6470212925 -2.1569810306 1.7723316956 0 -0.0932045903 -0.9841568163 -2.4316298116 0 0.1164515459 1.4484015032 -2.9377789888 0 1.3842976502 -3.574645012 -0.8435698132 0 3.2765540039 0.39845903 1.4450868739 0 3.6781114242 -2.7589309764 -1.4271390174