Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Phosmet CONF22 gas EM64L-G16RevC.01 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 82 82 514 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C11H12NO4PS2)] C1[X(C11H12NO4PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 305.22576099999986 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;8;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6669,.1413,1.8545;-3.6888,1.3534,-.4686;-2.2276,.1665,-.1453;.6621,-2.2933,-.5969;1.5456,.9351,2.5037;-2.3989,-1.3888,-.4601;-.8828,.4877,-.982;.822,-.7795,1.1458;2.335,-.546,-.5557;2.6138,.4278,.3868;1.18,-1.3446,-.0803;1.6423,.2898,1.4984;-.3465,-1.1354,1.883;3.0743,-.6655,-1.7126;3.6437,1.3279,.2143;4.1141,.2403,-1.9006;4.3942,1.2209,-.9528;-2.6034,-1.8385,-1.7985;-.4188,1.8272,-1.0862;-.7314,-2.0791,1.5053;-.1098,-1.247,2.9408;2.8508,-1.431,-2.4433;3.8566,2.0854,.9565;4.7174,.1831,-2.7967;5.2103,1.9088,-1.1286;-3.3536,-1.2314,-2.3081;-2.9603,-2.8628,-1.7327;-1.6694,-1.8195,-2.3577;-.1919,2.2469,-.1031;-1.158,2.4612,-1.5765;.4932,1.7981,-1.6783; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5997586/Gau-609391.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5997586/" chk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/gas/CONF22/opt-b3l #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 Phosmet CONF22 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 13 3 6 7 11 12 18 19 11 12 13 10 11 14 12 15 20 21 16 22 17 23 17 24 25 26 27 28 29 30 31 2.0771 1.8368 1.9101 1.5961 1.6161 1.198 1.1985 1.4266 1.4214 1.3967 1.3931 1.4267 1.3835 1.4826 1.3782 1.4827 1.3786 1.0869 1.0896 1.3917 1.0816 1.3917 1.0817 1.3922 1.0817 1.0818 1.0914 1.0867 1.0888 1.0927 1.0904 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 6 3 3 11 11 12 10 10 11 9 9 12 4 4 8 5 5 8 1 1 1 8 8 20 9 9 16 10 10 17 14 14 17 15 15 16 6 6 6 26 26 27 7 7 7 29 29 30 1 3 3 3 3 3 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 2 6 7 6 7 7 18 19 12 13 13 11 14 14 12 15 15 8 9 9 8 10 10 8 20 21 20 21 21 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 102.5581 112.1491 101.9483 106.0374 119.343 115.1794 100.4199 120.5026 119.7943 112.445 124.2344 122.8885 108.5225 121.655 129.8225 108.2512 121.6542 130.0939 126.0314 128.6878 105.261 125.3126 129.1693 105.5181 114.0366 110.0922 104.0282 109.0865 110.4385 108.9901 117.2405 121.1719 121.5874 117.2327 121.2299 121.5374 121.1133 119.6097 119.2769 121.1035 119.6197 119.2768 111.1769 106.6986 110.6959 109.0737 109.8863 109.2295 111.3311 111.0754 106.7579 108.7841 109.0252 109.8304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 3 3 3 1 2 7 1 2 6 3 3 3 3 3 3 12 12 13 13 11 11 13 13 11 11 11 12 12 12 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 12 12 9 9 22 22 10 10 23 23 14 14 24 24 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 13 13 13 6 6 6 7 7 7 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 6 7 8 20 21 18 18 18 19 19 19 26 27 28 29 30 31 4 9 4 9 5 10 5 10 1 20 21 1 20 21 12 15 12 15 4 8 4 8 16 22 16 22 5 8 5 8 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 176.5728 47.7485 -56.9173 65.6173 -57.3654 -174.0153 -171.1988 64.673 -62.1708 -80.1025 44.551 174.1211 -45.8584 -164.681 76.5745 60.5502 -60.8464 179.4362 177.9984 -0.4967 -9.3748 172.1301 -179.5782 0.3758 7.6804 -172.3656 -107.1544 16.3741 136.1372 64.7255 -171.746 -51.9829 -0.2075 -179.9264 179.8206 0.1017 -178.0172 0.4236 1.9516 -179.6075 -0.3053 179.8736 179.7294 -0.0917 179.8637 -0.0878 -0.4491 179.5993 0.1612 -179.8976 -179.4898 0.4514 0.2513 -179.8265 -179.9284 -0.0062 -0.2125 179.8762 179.8465 -0.0648 0.0061 179.9177 -179.9163 -0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 533 A 514 A 822 533 2005.7377522561 31 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= 514 RedAO= T EigKep= 1.57D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 4.20D-07 NBFU= 513 Berny optimization. local minimum Step number 18 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00797 0.01045 0.01341 0.01460 0.01556 0.01649 0.01791 0.01961 0.02189 0.02196 0.02199 0.02246 0.02289 0.02301 0.02328 0.02796 0.03582 0.03683 0.04227 0.06684 0.07564 0.10242 0.10311 0.10747 0.10804 0.11591 0.12604 0.12899 0.14459 0.14976 0.15743 0.15946 0.15997 0.16000 0.16000 0.16002 0.16032 0.16095 0.16124 0.16516 0.19366 0.20788 0.22000 0.22615 0.22922 0.24201 0.24538 0.24792 0.24990 0.25036 0.25083 0.25424 0.25839 0.26557 0.27913 0.32615 0.34019 0.34495 0.34651 0.34854 0.34939 0.34963 0.35106 0.35200 0.35269 0.35785 0.35788 0.35800 0.35840 0.40012 0.40734 0.41617 0.42147 0.43550 0.44270 0.45022 0.45994 0.47060 0.48257 0.48469 0.48556 0.51391 0.55856 0.68302 1.05776 1.06854 -1.94800437e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.99056 3.53045 3.65806 3.03307 3.08658 2.27885 2.28107 2.73469 2.72274 2.66909 2.66003 2.71678 2.63309 2.81429 2.61656 2.81607 2.61719 2.05476 2.05878 2.64421 2.04684 2.64402 2.04698 2.64454 2.04817 2.04816 2.06446 2.05538 2.05937 2.06694 2.06255 2.05741 1.76372 1.98699 1.76318 1.84164 2.08611 2.01284 1.73510 2.12584 2.11300 1.95687 2.15920 2.15546 1.89576 2.12160 2.26580 1.89217 2.12230 2.26864 2.19139 2.25337 1.83811 2.18251 2.25888 1.84179 2.00211 1.90200 1.80636 1.88994 1.92393 1.93916 2.04835 2.10922 2.12561 2.04789 2.10950 2.12578 2.11312 2.08740 2.08266 2.11307 2.08737 2.08274 1.92502 1.84389 1.90900 1.92166 1.94128 1.92056 1.92592 1.92739 1.84749 1.91709 1.91597 1.92905 3.05149 0.79265 -1.00718 1.14523 -0.97651 -3.04128 -2.88488 1.20426 -1.00037 -1.38455 0.82427 3.07807 -0.89571 -2.97190 1.24468 1.05168 -1.07119 3.12364 3.10456 -0.01186 -0.19574 2.97102 -3.13656 0.00813 0.16335 -2.97515 -1.83298 0.29532 2.41998 1.13213 -3.02276 -0.89810 -0.00640 -3.13588 3.12829 -0.00118 -3.10415 0.01105 0.04510 -3.12289 -0.00524 3.14092 3.12784 -0.00918 -3.13904 -0.00072 -0.01091 3.12740 0.00662 -3.14012 -3.11997 0.01648 0.00613 -3.13573 -3.14008 0.00125 -0.00567 3.13639 3.14113 -0.00000 -0.00070 3.14043 3.14116 -0.00090 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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2.66912 2.66003 2.71675 2.63309 2.81428 2.61656 2.81608 2.61718 2.05477 2.05877 2.64421 2.04684 2.64402 2.04698 2.64454 2.04817 2.04816 2.06446 2.05538 2.05937 2.06694 2.06255 2.05741 1.76372 1.98703 1.76318 1.84161 2.08607 2.01286 1.73510 2.12581 2.11301 1.95686 2.15916 2.15546 1.89576 2.12160 2.26579 1.89217 2.12230 2.26863 2.19139 2.25337 1.83811 2.18252 2.25887 1.84179 2.00215 1.90195 1.80633 1.88996 1.92396 1.93913 2.04835 2.10922 2.12560 2.04789 2.10951 2.12577 2.11312 2.08740 2.08266 2.11308 2.08737 2.08274 1.92499 1.84387 1.90904 1.92170 1.94129 1.92053 1.92592 1.92739 1.84749 1.91709 1.91596 1.92904 3.05141 0.79259 -1.00723 1.14527 -0.97649 -3.04119 -2.88501 1.20410 -1.00053 -1.38441 0.82446 3.07822 -0.89651 -2.97271 1.24389 1.05186 -1.07101 3.12382 3.10471 -0.01179 -0.19584 2.97085 -3.13673 0.00806 0.16343 -2.97497 -1.83293 0.29535 2.42001 1.13190 -3.02300 -0.89835 -0.00639 -3.13580 3.12824 -0.00118 -3.10428 0.01100 0.04505 -3.12286 -0.00524 3.14092 3.12775 -0.00927 -3.13890 -0.00069 -0.01085 3.12736 0.00661 -3.14013 -3.11990 0.01654 0.00612 -3.13573 -3.14008 0.00125 -0.00566 3.13639 3.14113 -0.00000 -0.00070 3.14044 3.14115 -0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001688 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.739034e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 13 3 6 7 11 12 18 19 11 12 13 10 11 14 12 15 20 21 16 22 17 23 17 24 25 26 27 28 29 30 31 2.1117 1.8682 1.9358 1.605 1.6334 1.2059 1.2071 1.4471 1.4408 1.4124 1.4076 1.4377 1.3934 1.4893 1.3846 1.4902 1.385 1.0873 1.0895 1.3993 1.0831 1.3992 1.0832 1.3994 1.0838 1.0838 1.0925 1.0877 1.0898 1.0938 1.0915 1.0887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 6 3 3 11 11 12 10 10 11 9 9 12 4 4 8 5 5 8 1 1 1 8 8 20 9 9 16 10 10 17 14 14 17 15 15 16 6 6 6 26 26 27 7 7 7 29 29 30 1 3 3 3 3 3 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 2 6 7 6 7 7 18 19 12 13 13 11 14 14 12 15 15 8 9 9 8 10 10 8 20 21 20 21 21 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 101.0537 113.8461 101.023 105.5183 119.5251 115.3271 99.4141 121.8016 121.0661 112.1204 123.7128 123.4988 108.6193 121.5587 129.8206 108.4132 121.5988 129.9835 125.5571 129.1088 105.3157 125.0484 129.4244 105.5269 114.7123 108.9763 103.4966 108.2858 110.2334 111.1054 117.3619 120.8492 121.7883 117.3355 120.8657 121.7981 121.073 119.5991 119.3279 121.0702 119.5973 119.3324 110.2956 105.6471 109.3778 110.103 111.2274 110.0398 110.347 110.4315 105.8531 109.8409 109.7768 110.5266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 3 3 3 1 2 7 1 2 6 3 3 3 3 3 3 12 12 13 13 11 11 13 13 11 11 11 12 12 12 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 12 12 9 9 22 22 10 10 23 23 14 14 24 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 3 3 3 13 13 13 6 6 6 7 7 7 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 6 7 8 20 21 18 18 18 19 19 19 26 27 28 29 30 31 4 9 4 9 5 10 5 10 1 20 21 1 20 21 12 15 12 15 4 8 4 8 16 22 16 22 5 8 5 8 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 174.8378 45.4156 -57.7071 65.6166 -55.9498 -174.2523 -165.2916 68.9992 -57.3171 -79.3288 47.2272 176.3603 -51.3206 -170.2773 71.3149 60.2565 -61.3744 178.9715 177.8782 -0.6796 -11.2152 170.227 -179.7116 0.4656 9.3591 -170.4637 -105.0218 16.9207 138.6546 64.8661 -173.1914 -51.4575 -0.3668 -179.6725 179.238 -0.0678 -177.8546 0.6334 2.5839 -178.9281 -0.3004 179.9615 179.212 -0.5261 -179.8535 -0.0413 -0.6252 179.187 0.3794 -179.9157 -178.7609 0.9439 0.3512 -179.6639 -179.9132 0.0716 -0.3248 179.7019 179.9732 -0.0001 -0.0399 179.9335 179.9752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0403753610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22576099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;8;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6669,.1413,1.8545;-3.6888,1.3534,-.4686;-2.2276,.1665,-.1453;.6621,-2.2933,-.5969;1.5456,.9351,2.5037;-2.3989,-1.3888,-.4601;-.8828,.4877,-.982;.822,-.7795,1.1458;2.335,-.546,-.5557;2.6138,.4278,.3868;1.18,-1.3446,-.0803;1.6423,.2898,1.4984;-.3465,-1.1354,1.883;3.0743,-.6655,-1.7126;3.6437,1.3279,.2143;4.1141,.2403,-1.9006;4.3942,1.2209,-.9528;-2.6034,-1.8385,-1.7985;-.4188,1.8272,-1.0862;-.7314,-2.0791,1.5053;-.1098,-1.247,2.9408;2.8508,-1.431,-2.4433;3.8566,2.0854,.9564;4.7174,.1831,-2.7967;5.2103,1.9088,-1.1286;-3.3536,-1.2314,-2.3081;-2.9603,-2.8628,-1.7327;-1.6694,-1.8195,-2.3577;-.1919,2.2469,-.1031;-1.158,2.4612,-1.5765;.4932,1.7981,-1.6783; 0.000000 3.309757 0.000000 2.077118 1.910092 0.000000 4.166637 5.678511 3.821638 0.000000 3.372177 6.033944 4.673844 4.562552 0.000000 2.869623 3.030514 1.596116 3.194739 5.453791 0.000000 2.963271 2.981096 1.616108 3.204527 4.271689 2.468288 0.000000 2.746680 5.244287 3.444063 2.313958 2.303738 3.650228 3.006597 0.000000 4.721937 6.316800 4.636110 2.419422 3.489472 4.809317 3.406543 2.288906 0.000000 4.534395 6.427434 4.877576 3.490159 2.424788 5.398582 3.755475 2.290062 1.383537 0.000000 3.749091 5.579884 3.728145 1.197955 3.465193 3.599206 2.902672 1.396725 1.482605 2.327134 0.000000 3.331600 5.781085 4.206295 3.467508 1.198484 4.794249 3.545076 1.393082 2.323265 1.482721 2.318896 0.000000 1.836837 4.784895 3.057372 2.916894 2.872663 3.125200 3.336257 1.426688 3.672252 3.666842 2.495670 2.476803 0.000000 5.987854 7.166856 5.590980 3.116633 4.761918 5.661103 4.185972 3.640996 1.378155 2.411389 2.591232 3.643306 4.985136 0.000000 5.683322 7.364236 5.995785 4.760304 3.130083 6.659391 4.756626 3.642893 2.411746 1.378574 3.646747 2.594576 4.977320 2.830261 0.000000 6.894246 8.010961 6.580556 4.476057 5.145629 6.866457 5.086642 4.599885 2.364763 2.741931 3.799333 4.203002 6.008782 1.391736 2.424198 0.000000 6.766306 8.098547 6.753607 5.138503 4.488130 7.293740 5.327694 4.600690 2.742144 2.364991 4.204071 3.801039 6.005654 2.424347 1.391700 1.392175 0.000000 4.259266 3.624285 2.625733 3.509111 6.589063 1.426638 3.006405 4.639338 5.253863 6.093508 4.184468 5.781434 4.375107 5.798249 7.287143 7.032532 7.683765 0.000000 3.612236 3.361413 2.629645 4.287924 4.188321 3.828290 1.421403 3.649143 3.673808 3.650343 3.691670 3.645780 4.195072 4.336790 4.294641 4.871207 4.852811 4.326357 0.000000 2.434570 4.942140 3.163197 2.531178 3.907278 2.668300 3.577445 2.056942 4.000108 4.327319 2.589687 3.353531 1.086933 5.180384 5.693404 6.360675 6.572895 3.804890 4.698166 0.000000 2.351940 5.585274 4.000870 3.769084 2.773568 4.101994 4.358333 2.075691 4.323622 4.092118 3.286272 2.740800 1.089645 5.668384 5.305815 6.594841 6.444812 5.387844 5.075698 1.771878 0.000000 6.430582 7.376906 5.798495 2.990471 5.636857 5.611921 4.444789 4.174000 2.147618 3.394186 2.895340 4.467459 5.387671 1.081598 3.911831 2.164192 3.411114 5.507226 4.811185 5.370554 6.147094 0.000000 5.924136 7.713633 6.474078 5.638370 3.009651 7.294422 5.363975 4.177657 3.394993 2.148687 4.472653 2.901914 5.375736 3.911941 1.081704 3.410776 2.163732 8.044786 4.745333 6.220466 5.547491 4.993492 0.000000 7.898982 8.800766 7.433861 5.236067 6.222478 7.653184 5.894678 5.625300 3.350967 3.823516 4.714448 5.283442 7.020022 2.143542 3.395464 1.081734 2.140379 7.660033 5.657626 7.301556 7.633116 2.492822 4.294845 0.000000 7.701850 8.940791 7.702214 6.214984 5.250852 8.319878 6.258279 5.626476 3.823741 3.351336 5.284620 4.717259 7.015328 3.395594 2.143629 2.140391 1.081750 8.691595 5.629795 7.625199 7.404157 4.295287 2.492204 2.450184 0.000000 4.696514 3.190259 2.810698 4.492419 7.200682 2.086008 3.289244 5.437784 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23.91951 23.93676 23.95638 23.97240 24.08403 24.09551 24.18957 35.54787 49.89176 49.91011 50.02750 50.09459 163.29279 189.13839 189.19715 1-A. -5.2885 -2.9047 0.0969 6.0345 -129.6208 -133.6129 -130.6714 1.1239 -12.1576 -4.6230 1.6809 -2.3112 0.6303 1.1239 -12.1576 -4.6230 -107.0794 -51.1891 -3.9419 12.0784 -38.9667 4.1112 -4.9435 14.1009 -15.1030 6.3712 -5046.4233 -1532.2409 -1184.3925 7.9356 -242.8248 18.2972 3.9849 -44.4897 -22.7450 -1026.8604 -1042.2563 -436.8738 28.8885 -35.6127 -29.0573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22576099999986 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4.357031 4.195392 2.151386 3.406999 2.901649 4.487771 5.409077 1.083143 3.926800 2.174372 3.426217 5.197896 4.724789 5.371912 6.187640 0.000000 5.979775 7.820916 6.507436 5.665856 3.019817 7.260169 5.352769 4.195984 3.407770 2.151917 4.490703 2.906023 5.407629 3.926869 1.083215 3.426247 2.174444 7.915494 4.721861 6.241128 5.583176 5.009904 0.000000 7.928052 8.747846 7.384395 5.267254 6.256600 7.552835 5.816101 5.658026 3.365714 3.841254 4.734826 5.309018 7.056147 2.151931 3.410161 1.083847 2.149182 7.400950 5.556815 7.318934 7.688601 2.505274 4.313619 0.000000 7.746791 8.970099 7.695773 6.250792 5.277583 8.256451 6.211857 5.658287 3.841810 3.365683 5.309416 4.737142 7.055702 3.410299 2.151815 2.149223 1.083838 8.502425 5.556694 7.650278 7.457765 4.313594 2.505337 2.461254 0.000000 4.776338 3.333610 2.881424 4.228540 7.227562 2.093903 3.306530 5.357630 5.801487 6.648687 4.863751 6.424931 5.116335 6.228860 7.767665 7.400843 8.085452 1.092465 4.490027 4.592241 6.137846 5.893845 8.525088 7.955576 9.052258 0.000000 4.858348 4.583762 3.530293 3.462071 7.135140 2.031319 3.974873 4.979751 5.600562 6.576793 4.405698 6.269842 4.630791 6.090104 7.833105 7.421446 8.186706 1.087662 5.373594 3.801982 5.558937 5.654187 8.644093 8.008054 9.227076 1.786980 0.000000 4.604261 4.261095 3.010917 2.625136 6.279616 2.080461 2.707800 4.203186 4.248994 5.291562 3.369371 5.291335 4.341154 4.576447 6.422735 5.832675 6.634426 1.089771 3.991157 3.813240 5.401652 4.168597 7.290478 6.382039 7.636330 1.800888 1.784083 0.000000 3.259208 3.731689 2.946568 4.646182 3.451043 4.280120 2.090027 3.450574 3.775152 3.378809 3.843395 3.153395 3.945728 4.624312 3.950707 5.037804 4.747587 5.042188 1.093778 4.644498 4.648653 5.270817 4.195508 5.917946 5.480194 5.268846 6.015162 4.785516 0.000000 4.224889 3.071093 2.955154 5.156717 5.190685 4.241522 2.089294 4.696116 4.661570 4.687724 4.685130 4.719161 5.089502 5.158520 5.208066 5.614572 5.637372 4.601381 1.091452 5.506851 5.969042 5.533775 5.614596 6.281391 6.317796 4.482472 5.679236 4.361797 1.788295 0.000000 4.493158 4.456898 3.556179 4.207739 4.407285 4.474787 2.029365 3.828798 3.102292 3.198680 3.549531 3.682416 4.692729 3.454434 3.630914 3.825382 3.905319 4.740917 1.088736 5.143403 5.561146 3.960895 4.229576 4.531727 4.650641 4.959254 5.736522 4.147565 1.785372 1.791634 0.000000 C11H12NO4PS2 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 0 305.22576099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;8;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8031,1.8347,-.2481;3.6715,-.3077,1.6042;2.2378,-.1542,.3127;-.5058,-1.1326,-2.09;-1.4989,2.7791,.1082;2.3901,-.852,-1.1247;.8102,-.8003,.7734;-.7069,.9794,-1.1262;-2.2802,-.5918,-.5098;-2.5931,.5965,.1469;-1.0693,-.3677,-1.3474;-1.5874,1.6264,-.2388;.5264,1.5594,-1.5839;-3.0357,-1.7385,-.3324;-3.6749,.6873,1.0069;-4.1268,-1.6612,.5403;-4.4416,-.4673,1.199;2.3848,-2.291,-1.2783;.2583,-.5309,2.0767;.9472,.9084,-2.3464;.3493,2.5601,-1.9765;-2.7824,-2.6561,-.8493;-3.9081,1.6176,1.5103;-4.7397,-2.5388,.7102;-5.2938,-.4388,1.8681;3.1052,-2.7476,-.5956;2.6771,-2.477,-2.3093;1.3785,-2.6699,-1.1012;.0875,.5421,2.2031;.9295,-.8936,2.8572;-.6916,-1.0618,2.1131; 0.5266533 0.2183398 0.2054185 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= 532 532 532 532 532 MxSgAt= 31 MxSgA2= 31. 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= 514 RedAO= T EigKep= 1.59D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 4.41D-07 NBFU= 513 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= 532 532 532 532 532 MxSgAt= 31 MxSgA2= 31. 1 -2.08064811e+00 -1.14279359e+00 3.81260774e-02 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 16 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.004902194 0.004872492 0.010959811 -0.012945545 0.009120122 -0.003608317 -0.000910320 -0.002782736 0.004086628 -0.008024147 -0.011869978 -0.005667295 -0.001551072 0.008416976 0.014091829 0.002348917 -0.002784765 0.004684600 0.003999892 -0.007158447 -0.003849855 -0.002780722 -0.003464216 0.004491233 -0.001090824 -0.002851951 -0.002528087 0.000592200 0.002829453 0.002607359 0.006048677 0.003823605 -0.003102435 0.006268986 0.000105032 -0.006988187 -0.001584167 -0.008056094 0.004638972 -0.000726959 -0.003555010 -0.004123891 0.001696318 0.004006719 0.003533769 0.003052278 -0.000340527 -0.004629497 0.004073876 0.003573677 -0.000874678 -0.002498454 -0.006200318 -0.010860457 0.006359830 0.011537472 -0.002727347 -0.000186238 0.000048059 -0.002717533 0.000608027 0.001463748 0.000798604 -0.000665526 -0.001003605 -0.000430928 -0.000266186 0.000583742 0.001116660 0.000847535 -0.000091755 -0.001361420 0.001169002 0.001046412 -0.000207784 -0.001250602 0.001300665 0.000391553 -0.000294618 -0.001261792 0.001194443 0.002774032 0.000862938 0.000824548 -0.000033855 -0.000936611 0.001903562 -0.001061281 -0.000122804 -0.000935980 0.000933141 -0.001110501 -0.000709878 0.014091829 0.004522441 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1920.19873609537 -1920.19873667401 -0.000000578641 -1920.19873667622 -0.000000002210 -1920.19873668161 -0.000000005395 -1920.19873668216 -0.000000000548 -1920.19873668227 -0.000000000108 -1920.19873668217 0.000000000100 -1920.19873668218 -0.000000000008 -1920.19873668236 -0.000000000183 -1920.19873668 9 1.915531966398e+03 -8.526911547754e+03 2.694590485064e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324042623 LenY= 11323758001 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) PT40951.100S Fri Feb 2 09:02:39 2024 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 S S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H 0.353027 -0.240167 -0.309587 -0.219136 -0.256570 -0.002561 -0.125101 0.303086 0.822645 0.671854 -0.435514 -0.246713 -0.606212 -0.575390 -0.417006 -0.064428 -0.102483 -0.363445 -0.334041 0.260069 0.220055 0.146958 0.148331 0.141289 0.141532 0.187176 0.165071 0.181877 0.190112 0.200023 0.165250 -0.00000 -88.86915 -88.81353 -77.19476 -19.16841 -19.16448 -19.13956 -19.13906 -14.38596 -10.31625 -10.31476 -10.26375 -10.23906 -10.23220 -10.22172 -10.22118 -10.21988 -10.21982 -10.21866 -10.21813 -7.95571 -7.90130 -6.67702 -5.91953 -5.91575 -5.90946 -5.86564 -5.85813 -5.85769 -4.83934 -4.83862 -4.83700 -1.09843 -1.08896 -1.07950 -1.04754 -0.98809 -0.90669 -0.83512 -0.79653 -0.79548 -0.75930 -0.71646 -0.71012 -0.70109 -0.69348 -0.64638 -0.63719 -0.59371 -0.57543 -0.54466 -0.53072 -0.52929 -0.51221 -0.50785 -0.49637 -0.48498 -0.47877 -0.47433 -0.47286 -0.46194 -0.46098 -0.45582 -0.44630 -0.44548 -0.42231 -0.40886 -0.40660 -0.39691 -0.39573 -0.38293 -0.35952 -0.35518 -0.33012 -0.31989 -0.31303 -0.30835 -0.29936 -0.29332 -0.28995 -0.27684 -0.25294 -0.24659 -0.10406 -0.06911 -0.01789 -0.01322 -0.01227 -0.00022 0.00213 0.00672 0.01221 0.01435 0.01909 0.02687 0.02941 0.03462 0.04009 0.04053 0.04691 0.05084 0.05523 0.05709 0.06059 0.06454 0.07199 0.07526 0.07749 0.08206 0.08449 0.08668 0.09508 0.09568 0.09591 0.10716 0.10920 0.11216 0.11494 0.12019 0.12491 0.12717 0.12726 0.13017 0.13335 0.13599 0.13974 0.14354 0.14533 0.14731 0.15061 0.15417 0.16178 0.16345 0.16484 0.17030 0.17397 0.17815 0.18002 0.18376 0.18589 0.19006 0.19186 0.19498 0.19804 0.20031 0.20307 0.21130 0.21353 0.21874 0.22068 0.22277 0.22630 0.22815 0.23392 0.23900 0.24434 0.24462 0.24989 0.25021 0.25373 0.26024 0.26389 0.27290 0.27392 0.27845 0.28097 0.28458 0.28500 0.29219 0.29445 0.29662 0.30144 0.30728 0.31236 0.31394 0.32165 0.32556 0.32747 0.33521 0.34201 0.34834 0.35012 0.35374 0.35956 0.36040 0.36574 0.36822 0.37625 0.37983 0.38569 0.38963 0.39885 0.40377 0.41268 0.42190 0.42561 0.43112 0.44169 0.45991 0.46421 0.46962 0.47770 0.48660 0.49487 0.49972 0.51068 0.52409 0.52643 0.53362 0.54038 0.55322 0.55648 0.56416 0.57004 0.58070 0.58859 0.59823 0.59976 0.61530 0.62492 0.63140 0.63495 0.63934 0.64624 0.65627 0.65854 0.66285 0.66958 0.67273 0.68229 0.68916 0.69309 0.70197 0.70287 0.71346 0.71896 0.72646 0.73062 0.73215 0.75049 0.75584 0.76585 0.78131 0.78768 0.79426 0.80325 0.80836 0.81490 0.82558 0.82966 0.83753 0.83882 0.84346 0.85533 0.86604 0.87351 0.88817 0.89816 0.90295 0.90915 0.91732 0.92171 0.93710 0.94185 0.95144 0.96189 0.96976 0.98234 0.98440 0.99792 1.00406 1.00783 1.02159 1.02957 1.04561 1.04768 1.06285 1.06995 1.08259 1.08920 1.09380 1.10660 1.11808 1.12787 1.13433 1.15455 1.15948 1.16706 1.18905 1.19897 1.20862 1.23225 1.24132 1.26357 1.26574 1.26891 1.28227 1.29373 1.29697 1.30342 1.30976 1.33356 1.34832 1.36838 1.40834 1.41471 1.42771 1.44564 1.46195 1.46944 1.48384 1.49097 1.50422 1.50936 1.53109 1.53609 1.55218 1.55555 1.56680 1.57001 1.58366 1.59330 1.60542 1.61727 1.62199 1.62868 1.63809 1.64824 1.66428 1.67427 1.68255 1.69003 1.69916 1.70095 1.71091 1.72197 1.72781 1.73452 1.73938 1.74812 1.75195 1.78054 1.79045 1.79390 1.80924 1.82022 1.82910 1.84023 1.85910 1.86615 1.87656 1.88699 1.88828 1.90221 1.90922 1.91378 1.93214 1.93347 1.93620 1.96565 1.98683 1.99874 2.00443 2.00825 2.02955 2.04867 2.05833 2.06449 2.09490 2.10785 2.12107 2.14729 2.15174 2.17538 2.19064 2.19463 2.23098 2.23792 2.27669 2.30131 2.32836 2.34997 2.39291 2.40351 2.42651 2.44280 2.45597 2.49482 2.50414 2.51100 2.51576 2.52471 2.54109 2.55027 2.57126 2.58282 2.59757 2.62287 2.63429 2.65583 2.66633 2.67830 2.69499 2.70363 2.72009 2.74066 2.75178 2.76216 2.78158 2.79299 2.79892 2.80626 2.81364 2.82028 2.82948 2.85186 2.86042 2.87427 2.88312 2.90386 2.92133 2.92867 2.93134 2.93889 2.95237 2.96739 2.97983 2.99015 3.01548 3.03359 3.06081 3.08221 3.10625 3.13065 3.17234 3.19608 3.21973 3.23440 3.27470 3.35146 3.35893 3.36719 3.37157 3.39969 3.45433 3.48476 3.49413 3.50038 3.54997 3.61598 3.63677 3.68352 3.71123 3.78312 3.78990 3.79555 3.81403 3.81919 3.86059 3.94784 3.99195 3.99438 4.00165 4.03836 4.05706 4.17284 4.26750 4.27848 4.81341 4.89271 5.03010 5.06876 5.08404 5.09091 5.11036 5.12473 5.20581 5.23695 5.29321 5.47289 5.51375 5.77216 5.84780 7.14577 7.92952 7.98410 13.94156 13.96317 14.03667 17.34760 17.35182 17.36463 17.44838 17.48051 17.51105 23.58590 23.84187 23.88747 23.89080 23.90625 23.92016 23.94185 23.94981 24.05201 24.06844 24.15623 35.52777 49.89523 49.91110 50.01686 50.08247 163.27351 189.12043 189.18034 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 S S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H 0.331744 -0.215861 -0.277201 -0.208550 -0.258609 -0.020725 -0.156186 0.299254 0.873832 0.635267 -0.463881 -0.252952 -0.597209 -0.620633 -0.389090 -0.048912 -0.116800 -0.360167 -0.320413 0.261881 0.220292 0.148641 0.150825 0.143445 0.143751 0.184431 0.165782 0.191240 0.188713 0.199566 0.168525 -0.00000 -2.22414980e+00 -1.15782012e+00 -1.16926817e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6532 -2.9429 -0.0297 6.3734 -131.3474 -133.3658 -131.0307 3.1281 -12.4062 -4.0769 0.5672 -1.4512 0.8839 3.1281 -12.4062 -4.0769 -114.1426 -50.3621 -2.8834 10.0074 -35.0550 4.2580 -4.9096 11.3985 -19.4032 7.6859 -5024.2842 -1580.3963 -1204.0413 31.9049 -243.0200 34.3140 2.8384 -51.2140 -16.7539 -1037.8575 -1034.9508 -442.4783 27.5119 -34.6580 -29.1251 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1920.1987367 1.973E-9 6.219E-6 -0.649319,-0.348461,0.9977799,8.1665335,-4.4543526,-3.6410783 C01 [X(C11H12N1O4P1S2)] 2.1760871 -0.2270728 -1.2249936 -0.000001745 -0.000001987 0.000001436 0.000012956 -0.000009603 0.000001641 -0.000017686 0.000026809 0.000005013 -0.000002180 0.000006693 -0.000000583 -0.000003157 0.000001631 -0.000004606 0.000001940 -0.000013205 -0.000004037 0.000008107 0.000014031 -0.000010525 -0.000001679 -0.000006931 0.000022123 -0.000001979 0.000003413 0.000003801 -0.000000110 -0.000005378 -0.000003917 0.000008535 -0.000010223 -0.000012694 0.000006572 0.000002225 0.000000279 0.000003445 0.000008285 -0.000008271 -0.000001009 0.000002154 0.000000043 -0.000001973 -0.000001213 -0.000000595 -0.000002140 -0.000002040 0.000001508 -0.000001229 -0.000002559 0.000000686 -0.000004415 -0.000001745 0.000000153 0.000001943 -0.000015069 0.000009984 -0.000001569 0.000001081 -0.000001366 -0.000001092 0.000002635 0.000000569 0.000000448 -0.000001315 0.000000767 0.000000928 -0.000001801 -0.000000482 -0.000000460 -0.000001295 0.000000597 -0.000000061 -0.000002033 -0.000000483 0.000000272 0.000002012 0.000001539 0.000001635 0.000002309 0.000003319 -0.000001667 0.000002020 -0.000001648 0.000001084 -0.000000593 -0.000000333 -0.000001954 0.000001857 -0.000002127 -0.000001766 -0.000000162 -0.000001791 305.22576099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;8;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7233,.1832,1.9014;-3.7609,1.3474,-.549;-2.2607,.1941,-.1407;.5579,-2.2751,-.605;1.5911,.8951,2.5577;-2.3689,-1.3794,-.438;-.8832,.5255,-.9534;.7922,-.7913,1.1765;2.2721,-.5434,-.5764;2.5977,.4095,.3867;1.1133,-1.3394,-.0851;1.6523,.2656,1.5296;-.394,-1.1295,1.9149;2.9736,-.6401,-1.7663;3.6387,1.3036,.2;4.0227,.2632,-1.9696;4.3502,1.2195,-1.0018;-2.4113,-1.8994,-1.7879;-.386,1.8739,-1.0551;-.8015,-2.0496,1.5031;-.1597,-1.2432,2.9728;2.711,-1.3857,-2.5068;3.8824,2.0388,.9573;4.5924,.2234,-2.8907;5.1691,1.9046,-1.1882;-3.1812,-1.3854,-2.3679;-2.6594,-2.9537,-1.6885;-1.4301,-1.7886,-2.2489;-.1807,2.2796,-.0603;-1.1081,2.5083,-1.5721;.5399,1.8074,-1.624; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Phosmet CONF22 gas EM64L-G16RevC.01 87 C1[X(C11H12NO4PS2)] 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 0 305.22576099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;8;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7233,.1832,1.9014;-3.7609,1.3474,-.549;-2.2607,.1941,-.1407;.5579,-2.2751,-.605;1.5911,.8951,2.5577;-2.3689,-1.3794,-.438;-.8832,.5255,-.9534;.7922,-.7913,1.1765;2.2721,-.5434,-.5764;2.5977,.4095,.3867;1.1133,-1.3394,-.0851;1.6523,.2656,1.5296;-.394,-1.1295,1.9149;2.9736,-.6401,-1.7663;3.6387,1.3036,.2;4.0227,.2632,-1.9696;4.3502,1.2195,-1.0018;-2.4113,-1.8994,-1.7878;-.386,1.8739,-1.0551;-.8015,-2.0496,1.5031;-.1597,-1.2432,2.9728;2.711,-1.3857,-2.5068;3.8824,2.0388,.9573;4.5924,.2234,-2.8907;5.1691,1.9046,-1.1882;-3.1812,-1.3854,-2.3679;-2.6594,-2.9537,-1.6885;-1.4301,-1.7886,-2.2489;-.1807,2.2796,-.0603;-1.1081,2.5083,-1.5721;.5399,1.8074,-1.624; Optimization Phosmet CONF22 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/gas/CONF22/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 1 1 2 3 3 4 5 6 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 3 13 3 6 7 11 12 18 19 11 12 13 10 11 14 12 15 20 21 16 22 17 23 17 24 25 26 27 28 29 30 31 2.1117 1.8682 1.9358 1.605 1.6334 1.2059 1.2071 1.4471 1.4408 1.4124 1.4076 1.4377 1.3934 1.4893 1.3846 1.4902 1.385 1.0873 1.0895 1.3993 1.0831 1.3992 1.0832 1.3994 1.0838 1.0838 1.0925 1.0877 1.0898 1.0938 1.0915 1.0887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 2 2 6 3 3 11 11 12 10 10 11 9 9 12 4 4 8 5 5 8 1 1 1 8 8 20 9 9 16 10 10 17 14 14 17 15 15 16 6 6 6 26 26 27 7 7 7 29 29 30 1 3 3 3 3 3 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 2 6 7 6 7 7 18 19 12 13 13 11 14 14 12 15 15 8 9 9 8 10 10 8 20 21 20 21 21 16 22 22 17 23 23 17 24 24 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 101.0537 113.8461 101.023 105.5183 119.5251 115.3271 99.4141 121.8016 121.0661 112.1204 123.7128 123.4988 108.6193 121.5587 129.8206 108.4132 121.5988 129.9835 125.5571 129.1088 105.3157 125.0484 129.4244 105.5269 114.7123 108.9763 103.4966 108.2858 110.2334 111.1054 117.3619 120.8492 121.7883 117.3355 120.8657 121.7981 121.073 119.5991 119.3279 121.0702 119.5973 119.3324 110.2956 105.6471 109.3778 110.103 111.2274 110.0398 110.347 110.4315 105.8531 109.8409 109.7768 110.5266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 13 3 3 3 1 2 7 1 2 6 3 3 3 3 3 3 12 12 13 13 11 11 13 13 11 11 11 12 12 12 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 12 12 9 9 22 22 10 10 23 23 14 14 24 24 1 1 1 1 1 1 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 13 13 13 6 6 6 7 7 7 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 6 7 8 20 21 18 18 18 19 19 19 26 27 28 29 30 31 4 9 4 9 5 10 5 10 1 20 21 1 20 21 12 15 12 15 4 8 4 8 16 22 16 22 5 8 5 8 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 174.8378 45.4156 -57.7071 65.6166 -55.9498 -174.2523 -165.2916 68.9992 -57.3171 -79.3288 47.2272 176.3603 -51.3206 -170.2773 71.3149 60.2565 -61.3744 178.9715 177.8782 -0.6796 -11.2152 170.227 -179.7116 0.4656 9.3591 -170.4637 -105.0218 16.9207 138.6546 64.8661 -173.1914 -51.4575 -0.3668 -179.6725 179.238 -0.0678 -177.8546 0.6334 2.5839 -178.9281 -0.3004 179.9615 179.212 -0.5261 -179.8535 -0.0413 -0.6252 179.187 0.3794 -179.9157 -178.7609 0.9439 0.3512 -179.6639 -179.9132 0.0716 -0.3248 179.7019 179.9732 -0.0001 -0.0399 179.9335 179.9752 -0.0514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00178 0.00300 0.00574 0.00781 0.00840 0.00870 0.01026 0.01416 0.01471 0.01629 0.01746 0.01982 0.02223 0.02329 0.02550 0.02787 0.02949 0.04151 0.04276 0.04632 0.05201 0.07438 0.08429 0.08461 0.08482 0.08572 0.09048 0.10627 0.10692 0.10854 0.11262 0.11508 0.12084 0.12304 0.12309 0.12965 0.13855 0.14279 0.14890 0.15474 0.15812 0.15892 0.16834 0.18078 0.18639 0.18768 0.18932 0.19011 0.19045 0.19514 0.19722 0.21699 0.21834 0.22405 0.22727 0.25283 0.26501 0.27772 0.28661 0.30368 0.30747 0.32274 0.32415 0.32691 0.33192 0.33702 0.34010 0.34220 0.34346 0.34660 0.35009 0.35490 0.35620 0.35653 0.35958 0.36044 0.37563 0.38142 0.38283 0.39486 0.40800 0.45122 0.46949 0.50589 0.81830 0.84681 0.85937 Angle between quadratic step and forces= 70.47 degrees. 1 2 0.00057335 0.00000038 0.00000037 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 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 3.99056 3.53045 3.65806 3.03307 3.08658 2.27885 2.28107 2.73469 2.72274 2.66909 2.66003 2.71678 2.63309 2.81429 2.61656 2.81607 2.61719 2.05476 2.05878 2.64421 2.04684 2.64402 2.04698 2.64454 2.04817 2.04816 2.06446 2.05538 2.05937 2.06694 2.06255 2.05741 1.76372 1.98699 1.76318 1.84164 2.08611 2.01284 1.73510 2.12584 2.11300 1.95687 2.15920 2.15546 1.89576 2.12160 2.26580 1.89217 2.12230 2.26864 2.19139 2.25337 1.83811 2.18251 2.25888 1.84179 2.00211 1.90200 1.80636 1.88994 1.92393 1.93916 2.04835 2.10922 2.12561 2.04789 2.10950 2.12578 2.11312 2.08740 2.08266 2.11307 2.08737 2.08274 1.92502 1.84389 1.90900 1.92166 1.94128 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-0.00000 -0.00004 -0.00003 0.00007 0.00007 -0.00003 -0.00004 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00018 -0.00018 -0.00012 -0.00000 -0.00002 0.00001 -0.00039 -0.00042 -0.00040 0.00043 0.00050 0.00049 -0.00130 -0.00134 -0.00132 0.00057 0.00056 0.00059 0.00027 0.00018 -0.00018 -0.00028 -0.00030 -0.00019 0.00015 0.00026 0.00018 0.00018 0.00019 -0.00032 -0.00032 -0.00032 -0.00003 0.00007 -0.00010 0.00000 -0.00018 -0.00008 -0.00010 -0.00001 0.00000 -0.00001 -0.00008 -0.00009 0.00024 0.00013 0.00013 0.00002 -0.00001 -0.00001 0.00011 0.00012 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 3.99054 3.53047 3.65799 3.03311 3.08662 2.27884 2.28107 2.73466 2.72269 2.66917 2.66004 2.71676 2.63307 2.81426 2.61656 2.81605 2.61718 2.05476 2.05878 2.64420 2.04684 2.64402 2.04698 2.64454 2.04817 2.04816 2.06446 2.05537 2.05938 2.06694 2.06256 2.05741 1.76372 1.98704 1.76314 1.84165 2.08611 2.01285 1.73506 2.12585 2.11299 1.95684 2.15916 2.15545 1.89578 2.12160 2.26579 1.89218 2.12231 2.26862 2.19138 2.25339 1.83810 2.18250 2.25887 1.84180 2.00219 1.90196 1.80631 1.88993 1.92394 1.93916 2.04835 2.10922 2.12561 2.04789 2.10950 2.12578 2.11312 2.08740 2.08266 2.11307 2.08737 2.08274 1.92498 1.84386 1.90907 1.92173 1.94125 1.92052 1.92592 1.92741 1.84750 1.91709 1.91598 1.92901 3.05132 0.79247 -1.00730 1.14522 -0.97653 -3.04126 -2.88527 1.20384 -1.00078 -1.38412 0.82477 3.07855 -0.89702 -2.97324 1.24336 1.05225 -1.07062 3.12424 3.10483 -0.01169 -0.19593 2.97075 -3.13686 0.00793 0.16350 -2.97489 -1.83280 0.29550 2.42017 1.13180 -3.02308 -0.89842 -0.00643 -3.13580 3.12820 -0.00118 -3.10433 0.01097 0.04499 -3.12289 -0.00524 3.14091 3.12776 -0.00928 -3.13879 -0.00059 -0.01078 3.12742 0.00661 -3.14013 -3.11985 0.01659 0.00613 -3.13573 -3.14007 0.00126 -0.00566 3.13639 3.14114 -0.00000 -0.00070 3.14044 3.14115 -0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003258 0.000573 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.033145e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 822 533 82 82 1996.6315994054 31 31 31 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 -0.0412397954 0.000000 3.392893 0.000000 2.111712 1.935763 0.000000 4.186756 5.637156 3.775880 0.000000 3.452873 6.204800 4.754949 4.595681 0.000000 2.886445 3.063586 1.605031 3.065372 5.461646 0.000000 2.995460 3.019957 1.633350 3.168772 4.311240 2.470136 0.000000 2.793367 5.318108 3.467972 2.330263 2.321636 3.597980 3.012879 0.000000 4.757132 6.322398 4.613068 2.436768 3.515092 4.717755 3.352694 2.307385 0.000000 4.584307 6.495096 4.891695 3.514347 2.441816 5.342966 3.731732 2.307629 1.393373 0.000000 3.782869 5.584909 3.706555 1.205918 3.493653 3.500252 2.866610 1.412423 1.489256 2.341886 0.000000 3.396976 5.898615 4.255259 3.494156 1.207089 4.769484 3.558359 1.407627 2.339643 1.490201 2.339585 0.000000 1.868235 4.851998 3.076107 2.927205 2.907377 3.082059 3.347476 1.437659 3.695719 3.695133 2.513140 2.506412 0.000000 6.015783 7.126326 5.544019 3.139558 4.792192 5.554542 4.110216 3.666164 1.384623 2.424489 2.603092 3.664544 5.013099 0.000000 5.735907 7.437524 6.012537 4.790203 3.149354 6.610401 4.731138 3.666669 2.425253 1.384955 3.666667 2.605981 5.012353 2.843718 0.000000 6.928672 7.986052 6.544512 4.506568 5.177695 6.774681 5.016866 4.630910 2.378241 2.757550 3.818931 4.226476 6.044503 1.399256 2.436612 0.000000 6.810979 8.124744 6.745199 5.172092 4.515321 7.226277 5.279479 4.631110 2.758115 2.378107 4.226803 3.820553 6.044210 2.436731 1.399157 1.399432 0.000000 4.291976 3.727993 2.668025 3.218121 6.535430 1.447136 2.985131 4.503053 5.023953 5.928630 3.954144 5.674966 4.286322 5.530134 7.128307 6.790067 7.487505 0.000000 3.658911 3.453022 2.678165 4.278722 4.233084 3.859687 1.440814 3.670342 3.624613 3.622891 3.676105 3.663611 4.223925 4.255870 4.254232 4.781912 4.781498 4.344712 0.000000 2.448208 4.950609 3.140975 2.518517 3.938057 2.583345 3.559767 2.056721 4.005003 4.341411 2.587090 3.373736 1.087335 5.189075 5.714688 6.378182 6.595572 3.666598 4.702222 0.000000 2.372188 5.664175 4.021740 3.792145 2.794629 4.066062 4.366553 2.082583 4.358917 4.125808 3.313640 2.764511 1.089458 5.713119 5.348121 6.647446 6.496251 5.306961 5.098182 1.795085 0.000000 6.446398 7.293003 5.728187 3.007219 5.666177 5.485015 4.357031 4.195392 2.151386 3.406999 2.901649 4.487771 5.409077 1.083143 3.926800 2.174372 3.426217 5.197896 4.724789 5.371912 6.187640 0.000000 5.979775 7.820916 6.507436 5.665856 3.019817 7.260169 5.352769 4.195984 3.407770 2.151917 4.490703 2.906023 5.407629 3.926869 1.083215 3.426247 2.174444 7.915494 4.721861 6.241128 5.583176 5.009904 0.000000 7.928052 8.747846 7.384395 5.267254 6.256600 7.552835 5.816101 5.658026 3.365714 3.841254 4.734826 5.309018 7.056147 2.151931 3.410161 1.083847 2.149182 7.400950 5.556815 7.318934 7.688601 2.505274 4.313619 0.000000 7.746791 8.970099 7.695773 6.250792 5.277583 8.256451 6.211857 5.658287 3.841810 3.365683 5.309416 4.737142 7.055702 3.410299 2.151815 2.149223 1.083838 8.502425 5.556694 7.650278 7.457765 4.313594 2.505337 2.461254 0.000000 4.776338 3.333610 2.881424 4.228540 7.227562 2.093903 3.306530 5.357630 5.801487 6.648687 4.863751 6.424931 5.116335 6.228860 7.767665 7.400843 8.085452 1.092465 4.490027 4.592241 6.137846 5.893845 8.525088 7.955576 9.052258 0.000000 4.858348 4.583762 3.530293 3.462071 7.135140 2.031319 3.974873 4.979751 5.600562 6.576793 4.405698 6.269842 4.630791 6.090104 7.833105 7.421446 8.186706 1.087662 5.373594 3.801982 5.558937 5.654187 8.644093 8.008054 9.227076 1.786980 0.000000 4.604261 4.261095 3.010917 2.625136 6.279616 2.080461 2.707800 4.203186 4.248994 5.291562 3.369371 5.291335 4.341154 4.576447 6.422735 5.832675 6.634426 1.089771 3.991157 3.813240 5.401652 4.168597 7.290478 6.382039 7.636330 1.800888 1.784083 0.000000 3.259208 3.731689 2.946568 4.646182 3.451043 4.280120 2.090027 3.450574 3.775152 3.378809 3.843395 3.153395 3.945728 4.624312 3.950707 5.037804 4.747587 5.042188 1.093778 4.644498 4.648653 5.270817 4.195508 5.917946 5.480194 5.268846 6.015162 4.785516 0.000000 4.224889 3.071093 2.955154 5.156717 5.190685 4.241522 2.089294 4.696116 4.661570 4.687724 4.685130 4.719161 5.089502 5.158520 5.208066 5.614572 5.637372 4.601381 1.091452 5.506851 5.969042 5.533775 5.614596 6.281391 6.317796 4.482472 5.679236 4.361797 1.788295 0.000000 4.493158 4.456898 3.556179 4.207739 4.407285 4.474787 2.029365 3.828798 3.102292 3.198680 3.549531 3.682416 4.692729 3.454434 3.630914 3.825382 3.905319 4.740917 1.088736 5.143403 5.561146 3.960895 4.229576 4.531727 4.650641 4.959254 5.736522 4.147565 1.785372 1.791634 0.000000 C11H12NO4PS2 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 0 305.22576099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;8;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8031,1.8347,-.2481;3.6715,-.3077,1.6042;2.2378,-.1542,.3127;-.5058,-1.1326,-2.09;-1.4989,2.7791,.1082;2.3901,-.852,-1.1247;.8102,-.8003,.7734;-.7069,.9794,-1.1262;-2.2802,-.5918,-.5098;-2.5931,.5965,.1469;-1.0693,-.3677,-1.3474;-1.5874,1.6264,-.2388;.5264,1.5594,-1.5839;-3.0357,-1.7385,-.3324;-3.6749,.6873,1.0069;-4.1268,-1.6612,.5403;-4.4416,-.4673,1.199;2.3848,-2.291,-1.2783;.2583,-.5309,2.0767;.9472,.9084,-2.3464;.3493,2.5601,-1.9765;-2.7824,-2.6561,-.8493;-3.9081,1.6176,1.5103;-4.7397,-2.5388,.7102;-5.2938,-.4388,1.8681;3.1052,-2.7476,-.5956;2.6771,-2.477,-2.3093;1.3785,-2.6699,-1.1012;.0875,.5421,2.2031;.9295,-.8936,2.8572;-.6916,-1.0618,2.1131; 0.5266533 0.2183398 0.2054185 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= 514 RedAO= T EigKep= 1.59D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 4.41D-07 NBFU= 513 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= 532 532 532 532 532 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1920.19873668211 -1920.19873668224 -0.000000000135 -1920.19873668 2 1.915531966256e+03 -8.526911547557e+03 2.694590485008e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324042623 LenY= 11323758001 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9554 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8835142961. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 132355 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.68D-14 1.04D-09 XBig12= 2.63D+02 8.03D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.68D-14 1.04D-09 XBig12= 8.35D+01 2.16D+00. 93 vectors produced by pass 2 Test12= 3.68D-14 1.04D-09 XBig12= 8.39D-01 1.44D-01. 93 vectors produced by pass 3 Test12= 3.68D-14 1.04D-09 XBig12= 5.78D-03 1.20D-02. 93 vectors produced by pass 4 Test12= 3.68D-14 1.04D-09 XBig12= 2.58D-05 4.51D-04. 92 vectors produced by pass 5 Test12= 3.68D-14 1.04D-09 XBig12= 5.32D-08 2.04D-05. 45 vectors produced by pass 6 Test12= 3.68D-14 1.04D-09 XBig12= 6.94D-11 7.50D-07. 3 vectors produced by pass 7 Test12= 3.68D-14 1.04D-09 XBig12= 8.84D-14 3.43D-08. 1 vectors produced by pass 8 Test12= 3.68D-14 1.04D-09 XBig12= 1.05D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 606 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.270 8.116 204.950 -12.068 5.177 177.241 340.913 7.542 364.241 -18.955 22.930 301.739 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18951.500S Fri Feb 2 09:50:17 2024 -88.86915 -88.81353 -77.19476 -19.16841 -19.16448 -19.13956 -19.13906 -14.38596 -10.31625 -10.31476 -10.26375 -10.23906 -10.23220 -10.22172 -10.22118 -10.21988 -10.21982 -10.21866 -10.21813 -7.95571 -7.90130 -6.67702 -5.91953 -5.91575 -5.90946 -5.86564 -5.85813 -5.85769 -4.83934 -4.83862 -4.83700 -1.09843 -1.08896 -1.07950 -1.04754 -0.98809 -0.90669 -0.83512 -0.79653 -0.79548 -0.75930 -0.71646 -0.71012 -0.70109 -0.69348 -0.64638 -0.63719 -0.59371 -0.57543 -0.54466 -0.53072 -0.52929 -0.51221 -0.50785 -0.49637 -0.48498 -0.47877 -0.47433 -0.47286 -0.46194 -0.46098 -0.45582 -0.44630 -0.44548 -0.42231 -0.40886 -0.40660 -0.39691 -0.39573 -0.38293 -0.35952 -0.35518 -0.33012 -0.31989 -0.31303 -0.30835 -0.29936 -0.29332 -0.28995 -0.27684 -0.25294 -0.24659 -0.10406 -0.06911 -0.01789 -0.01322 -0.01227 -0.00022 0.00213 0.00672 0.01221 0.01435 0.01909 0.02687 0.02941 0.03462 0.04009 0.04053 0.04691 0.05084 0.05523 0.05709 0.06059 0.06454 0.07199 0.07526 0.07749 0.08206 0.08449 0.08668 0.09508 0.09568 0.09591 0.10716 0.10920 0.11216 0.11494 0.12019 0.12491 0.12717 0.12726 0.13017 0.13335 0.13599 0.13974 0.14354 0.14533 0.14731 0.15061 0.15417 0.16178 0.16345 0.16484 0.17030 0.17397 0.17815 0.18002 0.18376 0.18589 0.19006 0.19186 0.19498 0.19804 0.20031 0.20307 0.21130 0.21353 0.21874 0.22068 0.22277 0.22630 0.22815 0.23392 0.23900 0.24434 0.24462 0.24989 0.25021 0.25373 0.26024 0.26389 0.27290 0.27392 0.27845 0.28097 0.28458 0.28500 0.29219 0.29445 0.29662 0.30144 0.30728 0.31236 0.31394 0.32165 0.32556 0.32747 0.33521 0.34201 0.34834 0.35012 0.35374 0.35956 0.36040 0.36574 0.36822 0.37625 0.37983 0.38569 0.38963 0.39885 0.40377 0.41268 0.42190 0.42561 0.43112 0.44169 0.45991 0.46421 0.46962 0.47770 0.48660 0.49487 0.49972 0.51068 0.52409 0.52643 0.53362 0.54038 0.55322 0.55648 0.56416 0.57004 0.58070 0.58859 0.59823 0.59976 0.61530 0.62492 0.63140 0.63495 0.63934 0.64624 0.65627 0.65854 0.66285 0.66958 0.67273 0.68229 0.68916 0.69309 0.70197 0.70287 0.71346 0.71896 0.72646 0.73062 0.73215 0.75049 0.75584 0.76585 0.78131 0.78768 0.79426 0.80325 0.80836 0.81490 0.82558 0.82966 0.83753 0.83882 0.84346 0.85533 0.86604 0.87351 0.88817 0.89816 0.90295 0.90915 0.91732 0.92171 0.93710 0.94185 0.95144 0.96189 0.96976 0.98234 0.98440 0.99792 1.00406 1.00783 1.02159 1.02957 1.04561 1.04768 1.06285 1.06995 1.08259 1.08920 1.09380 1.10660 1.11808 1.12787 1.13433 1.15455 1.15948 1.16706 1.18905 1.19897 1.20862 1.23225 1.24132 1.26357 1.26574 1.26891 1.28227 1.29373 1.29697 1.30342 1.30976 1.33356 1.34832 1.36838 1.40834 1.41471 1.42771 1.44564 1.46195 1.46944 1.48384 1.49097 1.50422 1.50936 1.53109 1.53609 1.55218 1.55555 1.56680 1.57001 1.58366 1.59330 1.60542 1.61727 1.62199 1.62868 1.63809 1.64824 1.66428 1.67427 1.68255 1.69003 1.69916 1.70095 1.71091 1.72197 1.72781 1.73452 1.73938 1.74812 1.75195 1.78054 1.79045 1.79390 1.80924 1.82022 1.82910 1.84023 1.85910 1.86615 1.87656 1.88699 1.88828 1.90221 1.90922 1.91378 1.93214 1.93347 1.93620 1.96565 1.98683 1.99874 2.00443 2.00825 2.02955 2.04867 2.05833 2.06449 2.09490 2.10785 2.12107 2.14729 2.15174 2.17538 2.19064 2.19463 2.23098 2.23792 2.27669 2.30131 2.32836 2.34997 2.39291 2.40351 2.42651 2.44280 2.45597 2.49482 2.50414 2.51100 2.51576 2.52471 2.54109 2.55027 2.57126 2.58282 2.59757 2.62287 2.63429 2.65583 2.66633 2.67830 2.69499 2.70363 2.72009 2.74066 2.75178 2.76216 2.78158 2.79299 2.79892 2.80626 2.81364 2.82028 2.82948 2.85186 2.86042 2.87427 2.88312 2.90386 2.92133 2.92867 2.93134 2.93889 2.95237 2.96739 2.97983 2.99015 3.01548 3.03359 3.06081 3.08221 3.10625 3.13065 3.17234 3.19608 3.21973 3.23440 3.27470 3.35146 3.35893 3.36719 3.37157 3.39969 3.45433 3.48476 3.49413 3.50038 3.54997 3.61598 3.63677 3.68352 3.71123 3.78312 3.78990 3.79555 3.81403 3.81919 3.86059 3.94784 3.99195 3.99438 4.00165 4.03836 4.05706 4.17284 4.26750 4.27848 4.81341 4.89271 5.03010 5.06876 5.08404 5.09091 5.11036 5.12473 5.20581 5.23695 5.29321 5.47289 5.51375 5.77216 5.84780 7.14577 7.92952 7.98410 13.94156 13.96317 14.03667 17.34760 17.35182 17.36463 17.44838 17.48051 17.51105 23.58590 23.84187 23.88747 23.89080 23.90625 23.92016 23.94185 23.94981 24.05201 24.06844 24.15623 35.52777 49.89523 49.91110 50.01686 50.08247 163.27351 189.12043 189.18034 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 S S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H 0.331744 -0.215861 -0.277201 -0.208550 -0.258609 -0.020725 -0.156186 0.299254 0.873832 0.635267 -0.463881 -0.252952 -0.597209 -0.620633 -0.389090 -0.048912 -0.116800 -0.360167 -0.320413 0.261881 0.220292 0.148641 0.150825 0.143445 0.143751 0.184431 0.165782 0.191240 0.188713 0.199566 0.168525 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 S S P O O O O N C C C C C C C C C C C 0.331744 -0.215861 -0.277201 -0.208550 -0.258609 -0.020725 -0.156186 0.299254 0.873832 0.635267 -0.463881 -0.252952 -0.115037 -0.471993 -0.238265 0.094533 0.026952 0.181286 0.236392 -0.00000 -2.22414968e+00 -1.15782045e+00 -1.16927485e-02 2.45269911e+02 8.11621342e+00 2.04950061e+02 -1.20677238e+01 5.17744114e+00 1.77240605e+02 -0.0018 -0.0016 0.0008 1.7763 5.5508 7.4728 30.3399 41.1075 61.4248 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3290 41.0888 61.4227 85.9775 99.1392 108.7431 111.3892 117.7661 132.5199 144.5609 154.2691 163.6079 181.7230 200.7157 225.8352 246.4577 284.3127 295.5450 328.7961 341.2356 357.9320 388.9242 414.9129 423.5239 463.2764 503.3464 526.2444 539.8037 609.5177 635.7823 654.7927 675.9639 707.0512 723.2061 729.9794 758.8247 795.0089 802.5050 807.1814 843.4851 908.7081 928.4442 983.7342 987.6964 1014.9666 1035.5325 1038.9246 1052.6739 1090.2334 1106.4141 1172.0973 1176.4028 1187.5982 1192.1683 1193.1510 1193.5897 1215.5071 1302.2381 1308.0971 1336.0888 1379.1810 1394.7673 1463.0254 1470.6712 1472.3110 1488.6164 1490.5631 1493.4083 1493.6885 1496.0247 1501.5675 1644.7325 1647.8803 1779.6363 1833.9555 3026.9047 3040.5887 3088.1721 3104.1891 3126.6279 3138.5128 3152.8407 3163.0299 3172.0237 3185.1529 3196.4878 3200.1649 6.6467 5.4958 6.3690 3.8634 3.9226 3.5917 2.5632 1.4398 1.9644 3.2640 3.6966 3.9443 6.3863 4.6697 6.2773 5.8697 6.5724 2.6556 10.2178 7.9878 10.6311 7.3799 3.2879 6.3693 4.8460 10.0149 7.3133 7.3087 11.1566 11.4314 7.6713 5.0464 5.3685 6.1755 2.7098 6.8566 5.8367 2.1095 7.9346 2.7404 1.3589 3.3602 1.4102 6.9510 1.3186 2.0122 10.3201 10.0002 2.4064 2.4354 1.2558 1.2617 1.1901 1.3516 1.9522 1.3883 3.8714 1.3830 1.5384 1.4348 5.1404 4.5837 1.1224 1.1290 1.1276 1.0626 1.0469 1.4653 1.4748 2.3861 1.0503 7.1864 6.9153 12.8467 12.4246 1.0319 1.0316 1.0586 1.1049 1.1045 1.1057 1.1070 1.1091 1.0873 1.0907 1.0940 1.0968 0.0036 0.0055 0.0142 0.0168 0.0227 0.0250 0.0187 0.0118 0.0203 0.0402 0.0518 0.0622 0.1243 0.1108 0.1886 0.2101 0.3130 0.1367 0.6508 0.5480 0.8025 0.6577 0.3335 0.6731 0.6128 1.4950 1.1933 1.2548 2.4420 2.7225 1.9379 1.3586 1.5813 1.9030 0.8508 2.3262 2.1735 0.8005 3.0459 1.1487 0.6611 1.7066 0.8040 3.9952 0.8003 1.2713 6.5630 6.5290 1.6852 1.7565 1.0165 1.0288 0.9890 1.1318 1.6374 1.1653 3.3700 1.3818 1.5509 1.5091 5.7608 5.2538 1.4155 1.4387 1.4401 1.3873 1.3704 1.9255 1.9387 3.1464 1.3953 11.4538 11.0640 23.9720 24.6212 5.5705 5.6193 5.9482 6.2730 6.3619 6.4173 6.4832 6.5377 6.4458 6.5196 6.5858 6.6178 0.3740 0.9228 0.3512 1.5661 2.4322 2.9234 2.7584 0.3512 0.5725 0.1551 3.0073 3.4163 3.4809 0.5295 2.3489 1.4698 7.6644 6.5080 11.6381 8.4608 5.6975 5.0849 0.7705 9.4220 0.0359 39.7468 23.0890 10.0061 23.3481 114.3756 25.1691 4.1766 4.3475 2.1353 142.2287 123.0060 1.6521 0.9908 161.4745 4.8275 0.2565 53.7686 1.1321 2.9710 0.0450 4.5107 295.1274 108.9433 68.8565 5.4156 1.6311 0.6353 4.2079 9.3292 7.7341 3.9094 9.4414 197.0923 9.8822 25.9355 98.1877 260.9925 39.7058 5.0116 2.1109 11.5185 5.1705 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;8;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7233,.1832,1.9014;-3.7609,1.3474,-.549;-2.2607,.1941,-.1407;.5579,-2.2751,-.605;1.5911,.8951,2.5577;-2.3689,-1.3794,-.438;-.8832,.5255,-.9534;.7922,-.7913,1.1765;2.2721,-.5434,-.5764;2.5977,.4095,.3867;1.1133,-1.3394,-.0851;1.6523,.2656,1.5296;-.394,-1.1295,1.9149;2.9736,-.6401,-1.7663;3.6387,1.3036,.2;4.0227,.2632,-1.9696;4.3502,1.2195,-1.0018;-2.4113,-1.8994,-1.7879;-.386,1.8739,-1.0551;-.8015,-2.0496,1.5031;-.1597,-1.2432,2.9728;2.711,-1.3857,-2.5068;3.8824,2.0388,.9573;4.5924,.2234,-2.8907;5.1691,1.9046,-1.1882;-3.1812,-1.3854,-2.3679;-2.6594,-2.9537,-1.6885;-1.4301,-1.7886,-2.2489;-.1807,2.2796,-.0603;-1.1081,2.5083,-1.5721;.5399,1.8074,-1.624; Gaussian 16 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C11H12NO4PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22576099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;8;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7233,.1832,1.9014;-3.7609,1.3474,-.549;-2.2607,.1941,-.1407;.5579,-2.2751,-.605;1.5911,.8951,2.5577;-2.3689,-1.3794,-.438;-.8832,.5255,-.9534;.7922,-.7913,1.1765;2.2721,-.5434,-.5764;2.5977,.4095,.3867;1.1133,-1.3394,-.0851;1.6523,.2656,1.5296;-.394,-1.1295,1.9149;2.9736,-.6401,-1.7663;3.6387,1.3036,.2;4.0227,.2632,-1.9696;4.3502,1.2195,-1.0018;-2.4113,-1.8994,-1.7878;-.386,1.8739,-1.0551;-.8015,-2.0496,1.5031;-.1597,-1.2432,2.9728;2.711,-1.3857,-2.5068;3.8824,2.0388,.9573;4.5924,.2234,-2.8907;5.1691,1.9046,-1.1882;-3.1812,-1.3854,-2.3679;-2.6594,-2.9537,-1.6885;-1.4301,-1.7886,-2.2489;-.1807,2.2796,-.0603;-1.1081,2.5083,-1.5721;.5399,1.8074,-1.624; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/gas/CONF22/opt- #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 Phosmet CONF22 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 822 533 82 82 1996.6315994054 31 31 31 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 -0.0412397954 0.000000 3.392893 0.000000 2.111712 1.935763 0.000000 4.186756 5.637156 3.775880 0.000000 3.452873 6.204800 4.754949 4.595681 0.000000 2.886445 3.063586 1.605031 3.065372 5.461646 0.000000 2.995460 3.019957 1.633350 3.168772 4.311240 2.470136 0.000000 2.793367 5.318108 3.467972 2.330263 2.321636 3.597980 3.012879 0.000000 4.757132 6.322398 4.613068 2.436768 3.515092 4.717755 3.352694 2.307385 0.000000 4.584307 6.495096 4.891695 3.514347 2.441816 5.342966 3.731732 2.307629 1.393373 0.000000 3.782869 5.584909 3.706555 1.205918 3.493653 3.500252 2.866610 1.412423 1.489256 2.341886 0.000000 3.396976 5.898615 4.255259 3.494156 1.207089 4.769484 3.558359 1.407627 2.339643 1.490201 2.339585 0.000000 1.868235 4.851998 3.076107 2.927205 2.907377 3.082059 3.347476 1.437659 3.695719 3.695133 2.513140 2.506412 0.000000 6.015783 7.126326 5.544019 3.139558 4.792192 5.554542 4.110216 3.666164 1.384623 2.424489 2.603092 3.664544 5.013099 0.000000 5.735907 7.437524 6.012537 4.790203 3.149354 6.610401 4.731138 3.666669 2.425253 1.384955 3.666667 2.605981 5.012353 2.843718 0.000000 6.928672 7.986052 6.544512 4.506568 5.177695 6.774681 5.016866 4.630910 2.378241 2.757550 3.818931 4.226476 6.044503 1.399256 2.436612 0.000000 6.810979 8.124744 6.745199 5.172092 4.515321 7.226277 5.279479 4.631110 2.758115 2.378107 4.226803 3.820553 6.044210 2.436731 1.399157 1.399432 0.000000 4.291976 3.727993 2.668025 3.218121 6.535430 1.447136 2.985131 4.503053 5.023953 5.928630 3.954144 5.674966 4.286322 5.530134 7.128307 6.790067 7.487505 0.000000 3.658911 3.453022 2.678165 4.278722 4.233084 3.859687 1.440814 3.670342 3.624613 3.622891 3.676105 3.663611 4.223925 4.255870 4.254232 4.781912 4.781498 4.344712 0.000000 2.448208 4.950609 3.140975 2.518517 3.938057 2.583345 3.559767 2.056721 4.005003 4.341411 2.587090 3.373736 1.087335 5.189075 5.714688 6.378182 6.595572 3.666598 4.702222 0.000000 2.372188 5.664175 4.021740 3.792145 2.794629 4.066062 4.366553 2.082583 4.358917 4.125808 3.313640 2.764511 1.089458 5.713119 5.348121 6.647446 6.496251 5.306961 5.098182 1.795085 0.000000 6.446398 7.293003 5.728187 3.007219 5.666177 5.485015 4.357031 4.195392 2.151386 3.406999 2.901649 4.487771 5.409077 1.083143 3.926800 2.174372 3.426217 5.197896 4.724789 5.371912 6.187640 0.000000 5.979775 7.820916 6.507436 5.665856 3.019817 7.260169 5.352769 4.195984 3.407770 2.151917 4.490703 2.906023 5.407629 3.926869 1.083215 3.426247 2.174444 7.915494 4.721861 6.241128 5.583176 5.009904 0.000000 7.928052 8.747846 7.384395 5.267254 6.256600 7.552835 5.816101 5.658026 3.365714 3.841254 4.734826 5.309018 7.056147 2.151931 3.410161 1.083847 2.149182 7.400950 5.556815 7.318934 7.688601 2.505274 4.313619 0.000000 7.746791 8.970099 7.695773 6.250792 5.277583 8.256451 6.211857 5.658287 3.841810 3.365683 5.309416 4.737142 7.055702 3.410299 2.151815 2.149223 1.083838 8.502425 5.556694 7.650278 7.457765 4.313594 2.505337 2.461254 0.000000 4.776338 3.333610 2.881424 4.228540 7.227562 2.093903 3.306530 5.357630 5.801487 6.648687 4.863751 6.424931 5.116335 6.228860 7.767665 7.400843 8.085452 1.092465 4.490027 4.592241 6.137846 5.893845 8.525088 7.955576 9.052258 0.000000 4.858348 4.583762 3.530293 3.462071 7.135140 2.031319 3.974873 4.979751 5.600562 6.576793 4.405698 6.269842 4.630791 6.090104 7.833105 7.421446 8.186706 1.087662 5.373594 3.801982 5.558937 5.654187 8.644093 8.008054 9.227076 1.786980 0.000000 4.604261 4.261095 3.010917 2.625136 6.279616 2.080461 2.707800 4.203186 4.248994 5.291562 3.369371 5.291335 4.341154 4.576447 6.422735 5.832675 6.634426 1.089771 3.991157 3.813240 5.401652 4.168597 7.290478 6.382039 7.636330 1.800888 1.784083 0.000000 3.259208 3.731689 2.946568 4.646182 3.451043 4.280120 2.090027 3.450574 3.775152 3.378809 3.843395 3.153395 3.945728 4.624312 3.950707 5.037804 4.747587 5.042188 1.093778 4.644498 4.648653 5.270817 4.195508 5.917946 5.480194 5.268846 6.015162 4.785516 0.000000 4.224889 3.071093 2.955154 5.156717 5.190685 4.241522 2.089294 4.696116 4.661570 4.687724 4.685130 4.719161 5.089502 5.158520 5.208066 5.614572 5.637372 4.601381 1.091452 5.506851 5.969042 5.533775 5.614596 6.281391 6.317796 4.482472 5.679236 4.361797 1.788295 0.000000 4.493158 4.456898 3.556179 4.207739 4.407285 4.474787 2.029365 3.828798 3.102292 3.198680 3.549531 3.682416 4.692729 3.454434 3.630914 3.825382 3.905319 4.740917 1.088736 5.143403 5.561146 3.960895 4.229576 4.531727 4.650641 4.959254 5.736522 4.147565 1.785372 1.791634 0.000000 C11H12NO4PS2 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 0 305.22576099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;8;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8031,1.8347,-.2481;3.6715,-.3077,1.6042;2.2378,-.1542,.3127;-.5058,-1.1326,-2.09;-1.4989,2.7791,.1082;2.3901,-.852,-1.1247;.8102,-.8003,.7734;-.7069,.9794,-1.1262;-2.2802,-.5918,-.5098;-2.5931,.5965,.1469;-1.0693,-.3677,-1.3474;-1.5874,1.6264,-.2388;.5264,1.5594,-1.5839;-3.0357,-1.7385,-.3324;-3.6749,.6873,1.0069;-4.1268,-1.6612,.5403;-4.4416,-.4673,1.199;2.3848,-2.291,-1.2783;.2583,-.5309,2.0767;.9472,.9084,-2.3464;.3493,2.5601,-1.9765;-2.7824,-2.6561,-.8493;-3.9081,1.6176,1.5103;-4.7397,-2.5388,.7102;-5.2938,-.4388,1.8681;3.1052,-2.7476,-.5956;2.6771,-2.477,-2.3093;1.3785,-2.6699,-1.1012;.0875,.5421,2.2031;.9295,-.8936,2.8572;-.6916,-1.0618,2.1131; 0.5266533 0.2183398 0.2054185 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= 514 RedAO= T EigKep= 1.59D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 4.41D-07 NBFU= 513 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= 532 532 532 532 532 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1920.19873668223 -1920.19873668216 0.000000000065 -1920.19873668 2 1.915531966298e+03 -8.526911547471e+03 2.694590484881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324042623 LenY= 11323758001 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. PT376.300S Fri Feb 2 09:51:12 2024 -88.86915 -88.81353 -77.19476 -19.16841 -19.16448 -19.13956 -19.13906 -14.38596 -10.31625 -10.31476 -10.26375 -10.23906 -10.23220 -10.22172 -10.22118 -10.21988 -10.21982 -10.21866 -10.21813 -7.95571 -7.90130 -6.67702 -5.91953 -5.91575 -5.90946 -5.86564 -5.85813 -5.85769 -4.83934 -4.83862 -4.83700 -1.09843 -1.08896 -1.07950 -1.04754 -0.98809 -0.90669 -0.83512 -0.79653 -0.79548 -0.75930 -0.71646 -0.71012 -0.70109 -0.69348 -0.64638 -0.63719 -0.59371 -0.57543 -0.54466 -0.53072 -0.52929 -0.51221 -0.50785 -0.49637 -0.48498 -0.47877 -0.47433 -0.47286 -0.46194 -0.46098 -0.45582 -0.44630 -0.44548 -0.42231 -0.40886 -0.40660 -0.39691 -0.39573 -0.38293 -0.35952 -0.35518 -0.33012 -0.31989 -0.31303 -0.30835 -0.29936 -0.29332 -0.28995 -0.27684 -0.25294 -0.24659 -0.10406 -0.06911 -0.01789 -0.01322 -0.01227 -0.00022 0.00213 0.00672 0.01221 0.01435 0.01909 0.02687 0.02941 0.03462 0.04009 0.04053 0.04691 0.05084 0.05523 0.05709 0.06059 0.06454 0.07199 0.07526 0.07749 0.08206 0.08449 0.08668 0.09508 0.09568 0.09591 0.10716 0.10920 0.11216 0.11494 0.12019 0.12491 0.12717 0.12726 0.13017 0.13335 0.13599 0.13974 0.14354 0.14533 0.14731 0.15061 0.15417 0.16178 0.16345 0.16484 0.17030 0.17397 0.17815 0.18002 0.18376 0.18589 0.19006 0.19186 0.19498 0.19804 0.20031 0.20307 0.21130 0.21353 0.21874 0.22068 0.22277 0.22630 0.22815 0.23392 0.23900 0.24434 0.24462 0.24989 0.25021 0.25373 0.26024 0.26389 0.27290 0.27392 0.27845 0.28097 0.28458 0.28500 0.29219 0.29445 0.29662 0.30144 0.30728 0.31236 0.31394 0.32165 0.32556 0.32747 0.33521 0.34201 0.34834 0.35012 0.35374 0.35956 0.36040 0.36574 0.36822 0.37625 0.37983 0.38569 0.38963 0.39885 0.40377 0.41268 0.42190 0.42561 0.43112 0.44169 0.45991 0.46421 0.46962 0.47770 0.48660 0.49487 0.49972 0.51068 0.52409 0.52643 0.53362 0.54038 0.55322 0.55648 0.56416 0.57004 0.58070 0.58859 0.59823 0.59976 0.61530 0.62492 0.63140 0.63495 0.63934 0.64624 0.65627 0.65854 0.66285 0.66958 0.67273 0.68229 0.68916 0.69309 0.70197 0.70287 0.71346 0.71896 0.72646 0.73062 0.73215 0.75049 0.75584 0.76585 0.78131 0.78768 0.79426 0.80325 0.80836 0.81490 0.82558 0.82966 0.83753 0.83882 0.84346 0.85533 0.86604 0.87351 0.88817 0.89816 0.90295 0.90915 0.91732 0.92171 0.93710 0.94185 0.95144 0.96189 0.96976 0.98234 0.98440 0.99792 1.00406 1.00783 1.02159 1.02957 1.04561 1.04768 1.06285 1.06995 1.08259 1.08920 1.09380 1.10660 1.11808 1.12787 1.13433 1.15455 1.15948 1.16706 1.18905 1.19897 1.20862 1.23225 1.24132 1.26357 1.26574 1.26891 1.28227 1.29373 1.29697 1.30342 1.30976 1.33356 1.34832 1.36838 1.40834 1.41471 1.42771 1.44564 1.46195 1.46944 1.48384 1.49097 1.50422 1.50936 1.53109 1.53609 1.55218 1.55555 1.56680 1.57001 1.58366 1.59330 1.60542 1.61727 1.62199 1.62868 1.63809 1.64824 1.66428 1.67427 1.68255 1.69003 1.69916 1.70095 1.71091 1.72197 1.72781 1.73452 1.73938 1.74812 1.75195 1.78054 1.79045 1.79390 1.80924 1.82022 1.82910 1.84023 1.85910 1.86615 1.87656 1.88699 1.88828 1.90221 1.90922 1.91378 1.93214 1.93347 1.93620 1.96565 1.98683 1.99874 2.00443 2.00825 2.02955 2.04867 2.05833 2.06449 2.09490 2.10785 2.12107 2.14729 2.15174 2.17538 2.19064 2.19463 2.23098 2.23792 2.27669 2.30131 2.32836 2.34997 2.39291 2.40351 2.42651 2.44280 2.45597 2.49482 2.50414 2.51100 2.51576 2.52471 2.54109 2.55027 2.57126 2.58282 2.59757 2.62287 2.63429 2.65583 2.66633 2.67830 2.69499 2.70363 2.72009 2.74066 2.75178 2.76216 2.78158 2.79299 2.79892 2.80626 2.81364 2.82028 2.82948 2.85186 2.86042 2.87427 2.88312 2.90386 2.92133 2.92867 2.93134 2.93889 2.95237 2.96739 2.97983 2.99015 3.01548 3.03359 3.06081 3.08221 3.10625 3.13065 3.17234 3.19608 3.21973 3.23440 3.27470 3.35146 3.35893 3.36719 3.37157 3.39969 3.45433 3.48476 3.49413 3.50038 3.54997 3.61598 3.63677 3.68352 3.71123 3.78312 3.78990 3.79555 3.81403 3.81919 3.86059 3.94784 3.99195 3.99438 4.00165 4.03836 4.05706 4.17284 4.26750 4.27848 4.81341 4.89271 5.03010 5.06876 5.08404 5.09091 5.11036 5.12473 5.20581 5.23695 5.29321 5.47289 5.51375 5.77216 5.84780 7.14577 7.92952 7.98410 13.94156 13.96317 14.03667 17.34760 17.35182 17.36463 17.44838 17.48051 17.51105 23.58590 23.84187 23.88747 23.89080 23.90625 23.92016 23.94185 23.94981 24.05201 24.06844 24.15623 35.52777 49.89523 49.91110 50.01686 50.08247 163.27351 189.12043 189.18034 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 S S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H 0.331744 -0.215861 -0.277201 -0.208550 -0.258609 -0.020725 -0.156186 0.299254 0.873832 0.635267 -0.463881 -0.252952 -0.597209 -0.620633 -0.389090 -0.048912 -0.116800 -0.360167 -0.320413 0.261881 0.220292 0.148641 0.150825 0.143445 0.143751 0.184431 0.165782 0.191240 0.188713 0.199566 0.168525 -0.00000 -5.6532 -2.9429 -0.0297 6.3734 -131.3474 -133.3658 -131.0307 3.1281 -12.4062 -4.0769 0.5672 -1.4512 0.8839 3.1281 -12.4062 -4.0769 -114.1426 -50.3621 -2.8834 10.0074 -35.0550 4.2580 -4.9096 11.3985 -19.4032 7.6859 -5024.2842 -1580.3963 -1204.0413 31.9049 -243.0200 34.3140 2.8384 -51.2139 -16.7539 -1037.8575 -1034.9508 -442.4783 27.5119 -34.6580 -29.1251 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-02-02T00:00:00.000 0 Wavefunction Phosmet CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1920.1987367 RMSD=2.300e-10 Dipole=2.176087,-0.227073,-1.2249939 Quadrupole=-0.6493189,-0.3484607,0.9977797,8.1665328,-4.4543534,-3.6410784 PG=C01 [X(C11H12N1O4P1S2)] 0 -1.7232553082 0.1832140215 1.9013936972 0 -3.7608749526 1.347420064 -0.5490052606 0 -2.2607431523 0.1941186164 -0.1407416241 0 0.5579329681 -2.2750507193 -0.6050054978 0 1.5910675226 0.8951421088 2.5577139675 0 -2.3689223909 -1.3794288741 -0.4380130667 0 -0.8832092316 0.5254547608 -0.9534223145 0 0.7922434294 -0.7912923386 1.1764784784 0 2.2721008917 -0.5433907235 -0.5764030634 0 2.5976635393 0.4094748964 0.3866876824 0 1.1132600636 -1.339358804 -0.0850724738 0 1.6523114699 0.2655824571 1.5296241863 0 -0.3940029359 -1.1294955628 1.9149246329 0 2.973554241 -0.6401019002 -1.7662730121 0 3.6387072117 1.3036116682 0.2000130764 0 4.0226603099 0.263199941 -1.9695955729 0 4.3502342466 1.2194540622 -1.0017722938 0 -2.411251282 -1.8993804007 -1.7878503372 0 -0.3859617792 1.8739185269 -1.0550896177 0 -0.8015238372 -2.049603199 1.5030687736 0 -0.1596934781 -1.2431970297 2.9727946697 0 2.7109938941 -1.3856964312 -2.506780002 0 3.8824053641 2.0387533026 0.9573325153 0 4.592427747 0.2233970604 -2.8907391463 0 5.1690527614 1.9046470462 -1.1881903209 0 -3.1812154692 -1.3854299753 -2.3679286498 0 -2.6594477591 -2.953670495 -1.6884590603 0 -1.4300693733 -1.7885790337 -2.2489433434 0 -0.1806915368 2.2795858593 -0.0602785513 0 -1.1081062735 2.5083364195 -1.5720895486 0 0.5399015914 1.8073905999 -1.624033346 Gaussian 16 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C11H12NO4PS2)] 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 0 305.22576099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;8;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7233,.1832,1.9014;-3.7609,1.3474,-.549;-2.2607,.1941,-.1407;.5579,-2.2751,-.605;1.5911,.8951,2.5577;-2.3689,-1.3794,-.438;-.8832,.5255,-.9534;.7922,-.7913,1.1765;2.2721,-.5434,-.5764;2.5977,.4095,.3867;1.1133,-1.3394,-.0851;1.6523,.2656,1.5296;-.394,-1.1295,1.9149;2.9736,-.6401,-1.7663;3.6387,1.3036,.2;4.0227,.2632,-1.9696;4.3502,1.2195,-1.0018;-2.4113,-1.8994,-1.7878;-.386,1.8739,-1.0551;-.8015,-2.0496,1.5031;-.1597,-1.2432,2.9728;2.711,-1.3857,-2.5068;3.8824,2.0388,.9573;4.5924,.2234,-2.8907;5.1691,1.9046,-1.1882;-3.1812,-1.3854,-2.3679;-2.6594,-2.9537,-1.6885;-1.4301,-1.7886,-2.2489;-.1807,2.2796,-.0603;-1.1081,2.5083,-1.5721;.5399,1.8074,-1.624; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/gas/CONF22/opt- #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 Phosmet CONF22 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 822 533 82 82 1996.6315994054 31 31 31 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 -0.0412397954 0.000000 3.392893 0.000000 2.111712 1.935763 0.000000 4.186756 5.637156 3.775880 0.000000 3.452873 6.204800 4.754949 4.595681 0.000000 2.886445 3.063586 1.605031 3.065372 5.461646 0.000000 2.995460 3.019957 1.633350 3.168772 4.311240 2.470136 0.000000 2.793367 5.318108 3.467972 2.330263 2.321636 3.597980 3.012879 0.000000 4.757132 6.322398 4.613068 2.436768 3.515092 4.717755 3.352694 2.307385 0.000000 4.584307 6.495096 4.891695 3.514347 2.441816 5.342966 3.731732 2.307629 1.393373 0.000000 3.782869 5.584909 3.706555 1.205918 3.493653 3.500252 2.866610 1.412423 1.489256 2.341886 0.000000 3.396976 5.898615 4.255259 3.494156 1.207089 4.769484 3.558359 1.407627 2.339643 1.490201 2.339585 0.000000 1.868235 4.851998 3.076107 2.927205 2.907377 3.082059 3.347476 1.437659 3.695719 3.695133 2.513140 2.506412 0.000000 6.015783 7.126326 5.544019 3.139558 4.792192 5.554542 4.110216 3.666164 1.384623 2.424489 2.603092 3.664544 5.013099 0.000000 5.735907 7.437524 6.012537 4.790203 3.149354 6.610401 4.731138 3.666669 2.425253 1.384955 3.666667 2.605981 5.012353 2.843718 0.000000 6.928672 7.986052 6.544512 4.506568 5.177695 6.774681 5.016866 4.630910 2.378241 2.757550 3.818931 4.226476 6.044503 1.399256 2.436612 0.000000 6.810979 8.124744 6.745199 5.172092 4.515321 7.226277 5.279479 4.631110 2.758115 2.378107 4.226803 3.820553 6.044210 2.436731 1.399157 1.399432 0.000000 4.291976 3.727993 2.668025 3.218121 6.535430 1.447136 2.985131 4.503053 5.023953 5.928630 3.954144 5.674966 4.286322 5.530134 7.128307 6.790067 7.487505 0.000000 3.658911 3.453022 2.678165 4.278722 4.233084 3.859687 1.440814 3.670342 3.624613 3.622891 3.676105 3.663611 4.223925 4.255870 4.254232 4.781912 4.781498 4.344712 0.000000 2.448208 4.950609 3.140975 2.518517 3.938057 2.583345 3.559767 2.056721 4.005003 4.341411 2.587090 3.373736 1.087335 5.189075 5.714688 6.378182 6.595572 3.666598 4.702222 0.000000 2.372188 5.664175 4.021740 3.792145 2.794629 4.066062 4.366553 2.082583 4.358917 4.125808 3.313640 2.764511 1.089458 5.713119 5.348121 6.647446 6.496251 5.306961 5.098182 1.795085 0.000000 6.446398 7.293003 5.728187 3.007219 5.666177 5.485015 4.357031 4.195392 2.151386 3.406999 2.901649 4.487771 5.409077 1.083143 3.926800 2.174372 3.426217 5.197896 4.724789 5.371912 6.187640 0.000000 5.979775 7.820916 6.507436 5.665856 3.019817 7.260169 5.352769 4.195984 3.407770 2.151917 4.490703 2.906023 5.407629 3.926869 1.083215 3.426247 2.174444 7.915494 4.721861 6.241128 5.583176 5.009904 0.000000 7.928052 8.747846 7.384395 5.267254 6.256600 7.552835 5.816101 5.658026 3.365714 3.841254 4.734826 5.309018 7.056147 2.151931 3.410161 1.083847 2.149182 7.400950 5.556815 7.318934 7.688601 2.505274 4.313619 0.000000 7.746791 8.970099 7.695773 6.250792 5.277583 8.256451 6.211857 5.658287 3.841810 3.365683 5.309416 4.737142 7.055702 3.410299 2.151815 2.149223 1.083838 8.502425 5.556694 7.650278 7.457765 4.313594 2.505337 2.461254 0.000000 4.776338 3.333610 2.881424 4.228540 7.227562 2.093903 3.306530 5.357630 5.801487 6.648687 4.863751 6.424931 5.116335 6.228860 7.767665 7.400843 8.085452 1.092465 4.490027 4.592241 6.137846 5.893845 8.525088 7.955576 9.052258 0.000000 4.858348 4.583762 3.530293 3.462071 7.135140 2.031319 3.974873 4.979751 5.600562 6.576793 4.405698 6.269842 4.630791 6.090104 7.833105 7.421446 8.186706 1.087662 5.373594 3.801982 5.558937 5.654187 8.644093 8.008054 9.227076 1.786980 0.000000 4.604261 4.261095 3.010917 2.625136 6.279616 2.080461 2.707800 4.203186 4.248994 5.291562 3.369371 5.291335 4.341154 4.576447 6.422735 5.832675 6.634426 1.089771 3.991157 3.813240 5.401652 4.168597 7.290478 6.382039 7.636330 1.800888 1.784083 0.000000 3.259208 3.731689 2.946568 4.646182 3.451043 4.280120 2.090027 3.450574 3.775152 3.378809 3.843395 3.153395 3.945728 4.624312 3.950707 5.037804 4.747587 5.042188 1.093778 4.644498 4.648653 5.270817 4.195508 5.917946 5.480194 5.268846 6.015162 4.785516 0.000000 4.224889 3.071093 2.955154 5.156717 5.190685 4.241522 2.089294 4.696116 4.661570 4.687724 4.685130 4.719161 5.089502 5.158520 5.208066 5.614572 5.637372 4.601381 1.091452 5.506851 5.969042 5.533775 5.614596 6.281391 6.317796 4.482472 5.679236 4.361797 1.788295 0.000000 4.493158 4.456898 3.556179 4.207739 4.407285 4.474787 2.029365 3.828798 3.102292 3.198680 3.549531 3.682416 4.692729 3.454434 3.630914 3.825382 3.905319 4.740917 1.088736 5.143403 5.561146 3.960895 4.229576 4.531727 4.650641 4.959254 5.736522 4.147565 1.785372 1.791634 0.000000 C11H12NO4PS2 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 0 305.22576099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;8;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8031,1.8347,-.2481;3.6715,-.3077,1.6042;2.2378,-.1542,.3127;-.5058,-1.1326,-2.09;-1.4989,2.7791,.1082;2.3901,-.852,-1.1247;.8102,-.8003,.7734;-.7069,.9794,-1.1262;-2.2802,-.5918,-.5098;-2.5931,.5965,.1469;-1.0693,-.3677,-1.3474;-1.5874,1.6264,-.2388;.5264,1.5594,-1.5839;-3.0357,-1.7385,-.3324;-3.6749,.6873,1.0069;-4.1268,-1.6612,.5403;-4.4416,-.4673,1.199;2.3848,-2.291,-1.2783;.2583,-.5309,2.0767;.9472,.9084,-2.3464;.3493,2.5601,-1.9765;-2.7824,-2.6561,-.8493;-3.9081,1.6176,1.5103;-4.7397,-2.5388,.7102;-5.2938,-.4388,1.8681;3.1052,-2.7476,-.5956;2.6771,-2.477,-2.3093;1.3785,-2.6699,-1.1012;.0875,.5421,2.2031;.9295,-.8936,2.8572;-.6916,-1.0618,2.1131; 0.5266533 0.2183398 0.2054185 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= 514 RedAO= T EigKep= 1.59D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 4.41D-07 NBFU= 513 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= 532 532 532 532 532 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1920.19873668223 -1920.19873668211 0.000000000121 -1920.19873668 2 1.915531966298e+03 -8.526911547471e+03 2.694590484881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324042623 LenY= 11323758001 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 3.3476 370.37 0.0012 0.000 82 83 0.70041 -1920.07571446 2 Singlet-A 3.5519 349.06 0.0005 0.000 81 83 0.70380 3 Singlet-A 3.8432 322.61 0.0002 0.000 78 83 0.56357 79 83 -0.26189 80 83 -0.30837 4 Singlet-A 4.0312 307.56 0.0012 0.000 78 83 0.24422 79 83 -0.21177 80 83 0.61067 5 Singlet-A 4.2309 293.05 0.0001 0.000 74 83 -0.14412 78 83 0.31209 79 83 0.58932 6 Singlet-A 4.3360 285.94 0.0074 0.000 77 83 0.10864 82 84 0.69034 7 Singlet-A 4.5238 274.07 0.0050 0.000 77 83 -0.32040 79 84 0.12160 81 84 0.59041 8 Singlet-A 4.5802 270.70 0.0066 0.000 74 83 0.44441 75 83 0.34074 76 83 -0.15184 77 83 0.11513 78 84 -0.15944 79 83 0.14855 80 83 0.13389 81 84 0.22902 9 Singlet-A 4.5985 269.62 0.0466 0.000 74 83 -0.15367 75 83 -0.12823 76 84 0.12441 77 83 0.51184 79 84 -0.23430 81 84 0.30759 82 84 -0.11484 10 Singlet-A 5.0425 245.88 0.0098 0.000 75 83 -0.18781 78 84 -0.10351 79 84 0.16756 80 84 0.62622 PT9028.600S Fri Feb 2 10:13:49 2024 -88.86915 -88.81353 -77.19476 -19.16841 -19.16448 -19.13956 -19.13906 -14.38596 -10.31625 -10.31476 -10.26375 -10.23906 -10.23220 -10.22172 -10.22118 -10.21988 -10.21982 -10.21866 -10.21813 -7.95571 -7.90130 -6.67702 -5.91953 -5.91575 -5.90946 -5.86564 -5.85813 -5.85769 -4.83934 -4.83862 -4.83700 -1.09843 -1.08896 -1.07950 -1.04754 -0.98809 -0.90669 -0.83512 -0.79653 -0.79548 -0.75930 -0.71646 -0.71012 -0.70109 -0.69348 -0.64638 -0.63719 -0.59371 -0.57543 -0.54466 -0.53072 -0.52929 -0.51221 -0.50785 -0.49637 -0.48498 -0.47877 -0.47433 -0.47286 -0.46194 -0.46098 -0.45582 -0.44630 -0.44548 -0.42231 -0.40886 -0.40660 -0.39691 -0.39573 -0.38293 -0.35952 -0.35518 -0.33012 -0.31989 -0.31303 -0.30835 -0.29936 -0.29332 -0.28995 -0.27684 -0.25294 -0.24659 -0.10406 -0.06911 -0.01789 -0.01322 -0.01227 -0.00022 0.00213 0.00672 0.01221 0.01435 0.01909 0.02687 0.02941 0.03462 0.04009 0.04053 0.04691 0.05084 0.05523 0.05709 0.06059 0.06454 0.07199 0.07526 0.07749 0.08206 0.08449 0.08668 0.09508 0.09568 0.09591 0.10716 0.10920 0.11216 0.11494 0.12019 0.12491 0.12717 0.12726 0.13017 0.13335 0.13599 0.13974 0.14354 0.14533 0.14731 0.15061 0.15417 0.16178 0.16345 0.16484 0.17030 0.17397 0.17815 0.18002 0.18376 0.18589 0.19006 0.19186 0.19498 0.19804 0.20031 0.20307 0.21130 0.21353 0.21874 0.22068 0.22277 0.22630 0.22815 0.23392 0.23900 0.24434 0.24462 0.24989 0.25021 0.25373 0.26024 0.26389 0.27290 0.27392 0.27845 0.28097 0.28458 0.28500 0.29219 0.29445 0.29662 0.30144 0.30728 0.31236 0.31394 0.32165 0.32556 0.32747 0.33521 0.34201 0.34834 0.35012 0.35374 0.35956 0.36040 0.36574 0.36822 0.37625 0.37983 0.38569 0.38963 0.39885 0.40377 0.41268 0.42190 0.42561 0.43112 0.44169 0.45991 0.46421 0.46962 0.47770 0.48660 0.49487 0.49972 0.51068 0.52409 0.52643 0.53362 0.54038 0.55322 0.55648 0.56416 0.57004 0.58070 0.58859 0.59823 0.59976 0.61530 0.62492 0.63140 0.63495 0.63934 0.64624 0.65627 0.65854 0.66285 0.66958 0.67273 0.68229 0.68916 0.69309 0.70197 0.70287 0.71346 0.71896 0.72646 0.73062 0.73215 0.75049 0.75584 0.76585 0.78131 0.78768 0.79426 0.80325 0.80836 0.81490 0.82558 0.82966 0.83753 0.83882 0.84346 0.85533 0.86604 0.87351 0.88817 0.89816 0.90295 0.90915 0.91732 0.92171 0.93710 0.94185 0.95144 0.96189 0.96976 0.98234 0.98440 0.99792 1.00406 1.00783 1.02159 1.02957 1.04561 1.04768 1.06285 1.06995 1.08259 1.08920 1.09380 1.10660 1.11808 1.12787 1.13433 1.15455 1.15948 1.16706 1.18905 1.19897 1.20862 1.23225 1.24132 1.26357 1.26574 1.26891 1.28227 1.29373 1.29697 1.30342 1.30976 1.33356 1.34832 1.36838 1.40834 1.41471 1.42771 1.44564 1.46195 1.46944 1.48384 1.49097 1.50422 1.50936 1.53109 1.53609 1.55218 1.55555 1.56680 1.57001 1.58366 1.59330 1.60542 1.61727 1.62199 1.62868 1.63809 1.64824 1.66428 1.67427 1.68255 1.69003 1.69916 1.70095 1.71091 1.72197 1.72781 1.73452 1.73938 1.74812 1.75195 1.78054 1.79045 1.79390 1.80924 1.82022 1.82910 1.84023 1.85910 1.86615 1.87656 1.88699 1.88828 1.90221 1.90922 1.91378 1.93214 1.93347 1.93620 1.96565 1.98683 1.99874 2.00443 2.00825 2.02955 2.04867 2.05833 2.06449 2.09490 2.10785 2.12107 2.14729 2.15174 2.17538 2.19064 2.19463 2.23098 2.23792 2.27669 2.30131 2.32836 2.34997 2.39291 2.40351 2.42651 2.44280 2.45597 2.49482 2.50414 2.51100 2.51576 2.52471 2.54109 2.55027 2.57126 2.58282 2.59757 2.62287 2.63429 2.65583 2.66633 2.67830 2.69499 2.70363 2.72009 2.74066 2.75178 2.76216 2.78158 2.79299 2.79892 2.80626 2.81364 2.82028 2.82948 2.85186 2.86042 2.87427 2.88312 2.90386 2.92133 2.92867 2.93134 2.93889 2.95237 2.96739 2.97983 2.99015 3.01548 3.03359 3.06081 3.08221 3.10625 3.13065 3.17234 3.19608 3.21973 3.23440 3.27470 3.35146 3.35893 3.36719 3.37157 3.39969 3.45433 3.48476 3.49413 3.50038 3.54997 3.61598 3.63677 3.68352 3.71123 3.78312 3.78990 3.79555 3.81403 3.81919 3.86059 3.94784 3.99195 3.99438 4.00165 4.03836 4.05706 4.17284 4.26750 4.27848 4.81341 4.89271 5.03010 5.06876 5.08404 5.09091 5.11036 5.12473 5.20581 5.23695 5.29321 5.47289 5.51375 5.77216 5.84780 7.14577 7.92952 7.98410 13.94156 13.96317 14.03667 17.34760 17.35182 17.36463 17.44838 17.48051 17.51105 23.58590 23.84187 23.88747 23.89080 23.90625 23.92016 23.94185 23.94981 24.05201 24.06844 24.15623 35.52777 49.89523 49.91110 50.01686 50.08247 163.27351 189.12043 189.18034 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 S S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H 0.331744 -0.215861 -0.277201 -0.208550 -0.258609 -0.020725 -0.156186 0.299254 0.873832 0.635267 -0.463881 -0.252952 -0.597209 -0.620633 -0.389090 -0.048912 -0.116800 -0.360167 -0.320413 0.261881 0.220292 0.148641 0.150825 0.143445 0.143751 0.184431 0.165782 0.191240 0.188713 0.199566 0.168525 -0.00000 -5.6532 -2.9429 -0.0297 6.3734 -131.3474 -133.3658 -131.0307 3.1281 -12.4062 -4.0769 0.5672 -1.4512 0.8839 3.1281 -12.4062 -4.0769 -114.1426 -50.3621 -2.8834 10.0074 -35.0550 4.2580 -4.9096 11.3985 -19.4032 7.6859 -5024.2842 -1580.3963 -1204.0413 31.9049 -243.0200 34.3140 2.8384 -51.2139 -16.7539 -1037.8575 -1034.9508 -442.4783 27.5119 -34.6580 -29.1251 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-02-02T00:00:00.000 0 Electronic spectrum PhosmetCONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1920.1987367 RMSD=2.255e-10 PG=C01 [X(C11H12N1O4P1S2)] 0 -1.7232553082 0.1832140215 1.9013936972 0 -3.7608749526 1.347420064 -0.5490052606 0 -2.2607431523 0.1941186164 -0.1407416241 0 0.5579329681 -2.2750507193 -0.6050054978 0 1.5910675226 0.8951421088 2.5577139675 0 -2.3689223909 -1.3794288741 -0.4380130667 0 -0.8832092316 0.5254547608 -0.9534223145 0 0.7922434294 -0.7912923386 1.1764784784 0 2.2721008917 -0.5433907235 -0.5764030634 0 2.5976635393 0.4094748964 0.3866876824 0 1.1132600636 -1.339358804 -0.0850724738 0 1.6523114699 0.2655824571 1.5296241863 0 -0.3940029359 -1.1294955628 1.9149246329 0 2.973554241 -0.6401019002 -1.7662730121 0 3.6387072117 1.3036116682 0.2000130764 0 4.0226603099 0.263199941 -1.9695955729 0 4.3502342466 1.2194540622 -1.0017722938 0 -2.411251282 -1.8993804007 -1.7878503372 0 -0.3859617792 1.8739185269 -1.0550896177 0 -0.8015238372 -2.049603199 1.5030687736 0 -0.1596934781 -1.2431970297 2.9727946697 0 2.7109938941 -1.3856964312 -2.506780002 0 3.8824053641 2.0387533026 0.9573325153 0 4.592427747 0.2233970604 -2.8907391463 0 5.1690527614 1.9046470462 -1.1881903209 0 -3.1812154692 -1.3854299753 -2.3679286498 0 -2.6594477591 -2.953670495 -1.6884590603 0 -1.4300693733 -1.7885790337 -2.2489433434 0 -0.1806915368 2.2795858593 -0.0602785513 0 -1.1081062735 2.5083364195 -1.5720895486 0 0.5399015914 1.8073905999 -1.624033346 Gaussian 16 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C11H12NO4PS2)] 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 0 305.22576099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;8;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7233,.1832,1.9014;-3.7609,1.3474,-.549;-2.2607,.1941,-.1407;.5579,-2.2751,-.605;1.5911,.8951,2.5577;-2.3689,-1.3794,-.438;-.8832,.5255,-.9534;.7922,-.7913,1.1765;2.2721,-.5434,-.5764;2.5977,.4095,.3867;1.1133,-1.3394,-.0851;1.6523,.2656,1.5296;-.394,-1.1295,1.9149;2.9736,-.6401,-1.7663;3.6387,1.3036,.2;4.0227,.2632,-1.9696;4.3502,1.2195,-1.0018;-2.4113,-1.8994,-1.7878;-.386,1.8739,-1.0551;-.8015,-2.0496,1.5031;-.1597,-1.2432,2.9728;2.711,-1.3857,-2.5068;3.8824,2.0388,.9573;4.5924,.2234,-2.8907;5.1691,1.9046,-1.1882;-3.1812,-1.3854,-2.3679;-2.6594,-2.9537,-1.6885;-1.4301,-1.7886,-2.2489;-.1807,2.2796,-.0603;-1.1081,2.5083,-1.5721;.5399,1.8074,-1.624; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/gas/CONF22/opt- #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 Phosmet CONF22 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 987 A 873 A 873 1276 987 82 82 1996.6315994054 31 31 31 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 -0.0412397954 0.000000 3.392893 0.000000 2.111712 1.935763 0.000000 4.186756 5.637156 3.775880 0.000000 3.452873 6.204800 4.754949 4.595681 0.000000 2.886445 3.063586 1.605031 3.065372 5.461646 0.000000 2.995460 3.019957 1.633350 3.168772 4.311240 2.470136 0.000000 2.793367 5.318108 3.467972 2.330263 2.321636 3.597980 3.012879 0.000000 4.757132 6.322398 4.613068 2.436768 3.515092 4.717755 3.352694 2.307385 0.000000 4.584307 6.495096 4.891695 3.514347 2.441816 5.342966 3.731732 2.307629 1.393373 0.000000 3.782869 5.584909 3.706555 1.205918 3.493653 3.500252 2.866610 1.412423 1.489256 2.341886 0.000000 3.396976 5.898615 4.255259 3.494156 1.207089 4.769484 3.558359 1.407627 2.339643 1.490201 2.339585 0.000000 1.868235 4.851998 3.076107 2.927205 2.907377 3.082059 3.347476 1.437659 3.695719 3.695133 2.513140 2.506412 0.000000 6.015783 7.126326 5.544019 3.139558 4.792192 5.554542 4.110216 3.666164 1.384623 2.424489 2.603092 3.664544 5.013099 0.000000 5.735907 7.437524 6.012537 4.790203 3.149354 6.610401 4.731138 3.666669 2.425253 1.384955 3.666667 2.605981 5.012353 2.843718 0.000000 6.928672 7.986052 6.544512 4.506568 5.177695 6.774681 5.016866 4.630910 2.378241 2.757550 3.818931 4.226476 6.044503 1.399256 2.436612 0.000000 6.810979 8.124744 6.745199 5.172092 4.515321 7.226277 5.279479 4.631110 2.758115 2.378107 4.226803 3.820553 6.044210 2.436731 1.399157 1.399432 0.000000 4.291976 3.727993 2.668025 3.218121 6.535430 1.447136 2.985131 4.503053 5.023953 5.928630 3.954144 5.674966 4.286322 5.530134 7.128307 6.790067 7.487505 0.000000 3.658911 3.453022 2.678165 4.278722 4.233084 3.859687 1.440814 3.670342 3.624613 3.622891 3.676105 3.663611 4.223925 4.255870 4.254232 4.781912 4.781498 4.344712 0.000000 2.448208 4.950609 3.140975 2.518517 3.938057 2.583345 3.559767 2.056721 4.005003 4.341411 2.587090 3.373736 1.087335 5.189075 5.714688 6.378182 6.595572 3.666598 4.702222 0.000000 2.372188 5.664175 4.021740 3.792145 2.794629 4.066062 4.366553 2.082583 4.358917 4.125808 3.313640 2.764511 1.089458 5.713119 5.348121 6.647446 6.496251 5.306961 5.098182 1.795085 0.000000 6.446398 7.293003 5.728187 3.007219 5.666177 5.485015 4.357031 4.195392 2.151386 3.406999 2.901649 4.487771 5.409077 1.083143 3.926800 2.174372 3.426217 5.197896 4.724789 5.371912 6.187640 0.000000 5.979775 7.820916 6.507436 5.665856 3.019817 7.260169 5.352769 4.195984 3.407770 2.151917 4.490703 2.906023 5.407629 3.926869 1.083215 3.426247 2.174444 7.915494 4.721861 6.241128 5.583176 5.009904 0.000000 7.928052 8.747846 7.384395 5.267254 6.256600 7.552835 5.816101 5.658026 3.365714 3.841254 4.734826 5.309018 7.056147 2.151931 3.410161 1.083847 2.149182 7.400950 5.556815 7.318934 7.688601 2.505274 4.313619 0.000000 7.746791 8.970099 7.695773 6.250792 5.277583 8.256451 6.211857 5.658287 3.841810 3.365683 5.309416 4.737142 7.055702 3.410299 2.151815 2.149223 1.083838 8.502425 5.556694 7.650278 7.457765 4.313594 2.505337 2.461254 0.000000 4.776338 3.333610 2.881424 4.228540 7.227562 2.093903 3.306530 5.357630 5.801487 6.648687 4.863751 6.424931 5.116335 6.228860 7.767665 7.400843 8.085452 1.092465 4.490027 4.592241 6.137846 5.893845 8.525088 7.955576 9.052258 0.000000 4.858348 4.583762 3.530293 3.462071 7.135140 2.031319 3.974873 4.979751 5.600562 6.576793 4.405698 6.269842 4.630791 6.090104 7.833105 7.421446 8.186706 1.087662 5.373594 3.801982 5.558937 5.654187 8.644093 8.008054 9.227076 1.786980 0.000000 4.604261 4.261095 3.010917 2.625136 6.279616 2.080461 2.707800 4.203186 4.248994 5.291562 3.369371 5.291335 4.341154 4.576447 6.422735 5.832675 6.634426 1.089771 3.991157 3.813240 5.401652 4.168597 7.290478 6.382039 7.636330 1.800888 1.784083 0.000000 3.259208 3.731689 2.946568 4.646182 3.451043 4.280120 2.090027 3.450574 3.775152 3.378809 3.843395 3.153395 3.945728 4.624312 3.950707 5.037804 4.747587 5.042188 1.093778 4.644498 4.648653 5.270817 4.195508 5.917946 5.480194 5.268846 6.015162 4.785516 0.000000 4.224889 3.071093 2.955154 5.156717 5.190685 4.241522 2.089294 4.696116 4.661570 4.687724 4.685130 4.719161 5.089502 5.158520 5.208066 5.614572 5.637372 4.601381 1.091452 5.506851 5.969042 5.533775 5.614596 6.281391 6.317796 4.482472 5.679236 4.361797 1.788295 0.000000 4.493158 4.456898 3.556179 4.207739 4.407285 4.474787 2.029365 3.828798 3.102292 3.198680 3.549531 3.682416 4.692729 3.454434 3.630914 3.825382 3.905319 4.740917 1.088736 5.143403 5.561146 3.960895 4.229576 4.531727 4.650641 4.959254 5.736522 4.147565 1.785372 1.791634 0.000000 C11H12NO4PS2 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 0 305.22576099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;8;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nS0S0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8031,1.8347,-.2481;3.6715,-.3077,1.6042;2.2378,-.1542,.3127;-.5058,-1.1326,-2.09;-1.4989,2.7791,.1082;2.3901,-.852,-1.1247;.8102,-.8003,.7734;-.7069,.9794,-1.1262;-2.2802,-.5918,-.5098;-2.5931,.5965,.1469;-1.0693,-.3677,-1.3474;-1.5874,1.6264,-.2388;.5264,1.5594,-1.5839;-3.0357,-1.7385,-.3324;-3.6749,.6873,1.0069;-4.1268,-1.6612,.5403;-4.4416,-.4673,1.199;2.3848,-2.291,-1.2783;.2583,-.5309,2.0767;.9472,.9084,-2.3464;.3493,2.5601,-1.9765;-2.7824,-2.6561,-.8493;-3.9081,1.6176,1.5103;-4.7397,-2.5388,.7102;-5.2938,-.4388,1.8681;3.1052,-2.7476,-.5956;2.6771,-2.477,-2.3093;1.3785,-2.6699,-1.1012;.0875,.5421,2.2031;.9295,-.8936,2.8572;-.6916,-1.0618,2.1131; 0.5266533 0.2183398 0.2054185 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= 873 RedAO= T EigKep= 1.13D-06 NBF= 873 NBsUse= 871 1.00D-06 EigRej= 9.22D-07 NBFU= 871 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= 983 983 983 983 983 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1920.20215625394 -1920.29145974732 -0.089303493380 -1920.28609220096 0.005367546362 -1920.29397119470 -0.007878993737 -1920.29413577020 -0.000164575506 -1920.29417055001 -0.000034779801 -1920.29417336938 -0.000002819374 -1920.29417373988 -0.000000370504 -1920.29417377107 -0.000000031190 -1920.29417377411 -0.000000003042 -1920.29417377458 -0.000000000462 -1920.29417377449 0.000000000083 -1920.29417377 12 1.915149441208e+03 -8.527279149824e+03 2.695245175231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322655679 LenY= 11321680523 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. PT10422.400S Fri Feb 2 10:40:19 2024 -88.86698 -88.81035 -77.18162 -19.16620 -19.16319 -19.13771 -19.13735 -14.38415 -10.31304 -10.31141 -10.26071 -10.23537 -10.22963 -10.21976 -10.21924 -10.21792 -10.21782 -10.21682 -10.21633 -7.95260 -7.89756 -6.66014 -5.91599 -5.91256 -5.90731 -5.86090 -5.85501 -5.85461 -4.82285 -4.82226 -4.82028 -1.09407 -1.08194 -1.07509 -1.04197 -0.98449 -0.90414 -0.83173 -0.79444 -0.78946 -0.75407 -0.71208 -0.70536 -0.69682 -0.69095 -0.64372 -0.63465 -0.59124 -0.57155 -0.54254 -0.52841 -0.52500 -0.51012 -0.50578 -0.49370 -0.48313 -0.47682 -0.47226 -0.47077 -0.46029 -0.45890 -0.45385 -0.44448 -0.44250 -0.42093 -0.40703 -0.40460 -0.39467 -0.39375 -0.38007 -0.35780 -0.35363 -0.32918 -0.31857 -0.31107 -0.30756 -0.29869 -0.29220 -0.28882 -0.27604 -0.25165 -0.24583 -0.10298 -0.06909 -0.01798 -0.01379 -0.01083 -0.00016 0.00197 0.00623 0.01152 0.01364 0.01836 0.02528 0.02942 0.03326 0.03854 0.03973 0.04571 0.04927 0.05345 0.05524 0.05867 0.06322 0.07006 0.07293 0.07562 0.08021 0.08220 0.08531 0.09252 0.09283 0.09547 0.10582 0.10624 0.11087 0.11326 0.11666 0.12187 0.12467 0.12556 0.12797 0.12960 0.13374 0.13546 0.13996 0.14166 0.14346 0.14693 0.15079 0.15782 0.15956 0.16017 0.16480 0.16799 0.17186 0.17470 0.17792 0.18011 0.18302 0.18589 0.18921 0.19305 0.19698 0.19800 0.20536 0.20610 0.21005 0.21235 0.21612 0.22104 0.22240 0.22419 0.22951 0.23189 0.23496 0.23646 0.23981 0.24200 0.24351 0.25095 0.25316 0.25902 0.26342 0.26552 0.26633 0.26724 0.27373 0.27592 0.28272 0.28484 0.28842 0.29351 0.29731 0.29880 0.30555 0.30638 0.31306 0.31616 0.31979 0.32123 0.32691 0.33116 0.33574 0.33709 0.34131 0.34222 0.34705 0.35165 0.35471 0.36029 0.36238 0.37062 0.37083 0.37946 0.38311 0.38600 0.39458 0.39554 0.39789 0.40611 0.41182 0.41272 0.41533 0.42190 0.42709 0.43553 0.44068 0.44143 0.44340 0.44530 0.44887 0.46194 0.46627 0.46761 0.47097 0.47257 0.47415 0.48178 0.48819 0.49400 0.49996 0.50531 0.50683 0.50985 0.51768 0.52168 0.52660 0.53114 0.53984 0.54160 0.54244 0.54948 0.55303 0.55419 0.56139 0.56670 0.56967 0.57532 0.57654 0.58341 0.58642 0.59046 0.59404 0.60212 0.60790 0.60893 0.61915 0.62484 0.62886 0.63017 0.64290 0.64707 0.64943 0.65515 0.65961 0.66260 0.66656 0.67170 0.67964 0.68808 0.68836 0.69814 0.70136 0.71224 0.71325 0.71664 0.71870 0.72417 0.73143 0.73356 0.75241 0.75339 0.75913 0.76458 0.77548 0.78138 0.78332 0.79161 0.79487 0.80696 0.81112 0.81578 0.82439 0.83033 0.83478 0.83606 0.84444 0.85678 0.85844 0.86641 0.87234 0.88223 0.88695 0.89754 0.89922 0.91483 0.91723 0.92383 0.92581 0.93515 0.94262 0.95041 0.96387 0.96708 0.97041 0.97852 0.99024 0.99374 1.00116 1.00247 1.00598 1.01620 1.02433 1.02945 1.03543 1.04354 1.05099 1.05707 1.05902 1.06004 1.06374 1.06886 1.07076 1.07579 1.07935 1.08311 1.08575 1.09518 1.10249 1.10556 1.11601 1.12155 1.12451 1.12855 1.13299 1.13568 1.13737 1.14321 1.15179 1.15356 1.15905 1.16351 1.17035 1.17785 1.18179 1.18586 1.18851 1.19063 1.19436 1.19723 1.20351 1.20852 1.20900 1.21159 1.21648 1.22686 1.23329 1.23524 1.23558 1.24562 1.24814 1.25399 1.25732 1.26733 1.27844 1.28060 1.28510 1.28838 1.29517 1.30046 1.30767 1.31112 1.32042 1.32750 1.33596 1.33868 1.34575 1.35208 1.35785 1.37232 1.37699 1.38205 1.38881 1.39042 1.39966 1.40274 1.40752 1.41438 1.41837 1.42334 1.43594 1.44298 1.44969 1.45321 1.46520 1.47013 1.47643 1.48528 1.49599 1.50198 1.50668 1.51177 1.52067 1.53453 1.53698 1.54509 1.55101 1.56636 1.57627 1.58776 1.59228 1.60298 1.61056 1.62319 1.64061 1.64129 1.65148 1.66681 1.67618 1.67852 1.68632 1.69734 1.70694 1.71848 1.72859 1.73108 1.73958 1.75930 1.76481 1.77434 1.79003 1.79204 1.80310 1.80438 1.82120 1.84373 1.84968 1.85808 1.85898 1.86267 1.86940 1.88376 1.89783 1.90429 1.91565 1.91594 1.92354 1.93769 1.94830 1.95346 1.95565 1.96591 1.97739 1.98228 1.98660 1.99460 2.00193 2.01046 2.01662 2.02934 2.03586 2.04592 2.05693 2.05860 2.06113 2.07844 2.09393 2.09905 2.10923 2.12253 2.13183 2.13899 2.14473 2.16225 2.16771 2.17785 2.18775 2.18916 2.19886 2.22577 2.23679 2.24800 2.26017 2.27219 2.28269 2.29244 2.29935 2.31062 2.33231 2.33609 2.34844 2.35568 2.36119 2.38145 2.39624 2.41190 2.42214 2.42693 2.44838 2.45174 2.48236 2.50870 2.51877 2.52118 2.53175 2.54766 2.56177 2.57481 2.58639 2.64260 2.66164 2.66533 2.67780 2.70565 2.72682 2.73708 2.76677 2.77221 2.77947 2.79615 2.79864 2.81105 2.81717 2.82274 2.83595 2.84097 2.84675 2.85728 2.86250 2.86936 2.87422 2.88216 2.89080 2.90766 2.91127 2.92271 2.93132 2.94797 2.95760 2.95896 2.99388 3.00196 3.00895 3.02596 3.03200 3.04643 3.06335 3.06608 3.08742 3.08998 3.10170 3.11247 3.12376 3.13249 3.14117 3.15144 3.16805 3.17977 3.19612 3.20919 3.23066 3.24447 3.24670 3.26087 3.27187 3.28450 3.30203 3.30650 3.31705 3.33124 3.34205 3.34563 3.35615 3.35860 3.36257 3.38272 3.38506 3.38960 3.40082 3.40802 3.41879 3.42836 3.45102 3.47412 3.47850 3.49020 3.50497 3.51365 3.53174 3.55008 3.55667 3.57523 3.57774 3.59029 3.59855 3.60678 3.62276 3.63066 3.64092 3.64854 3.65303 3.66758 3.67608 3.69289 3.69997 3.71550 3.72713 3.73169 3.74593 3.75284 3.76059 3.77585 3.78145 3.78964 3.81100 3.82655 3.83758 3.85872 3.87011 3.87857 3.88846 3.90832 3.93980 3.98911 4.00765 4.04505 4.05995 4.07615 4.08866 4.09142 4.10963 4.12291 4.16456 4.17392 4.18988 4.19521 4.19976 4.20547 4.21873 4.23448 4.25549 4.26752 4.27357 4.28303 4.28507 4.30142 4.32249 4.32512 4.33661 4.33982 4.34595 4.35852 4.36399 4.37252 4.37847 4.40969 4.41455 4.42612 4.43394 4.43833 4.44935 4.45552 4.46891 4.48160 4.49413 4.50061 4.51814 4.51905 4.53216 4.54880 4.56519 4.58358 4.59799 4.61091 4.66295 4.66782 4.69335 4.69820 4.71159 4.73668 4.73943 4.75654 4.77158 4.80216 4.82063 4.83778 4.84617 4.84809 4.85385 4.86422 4.88324 4.95686 4.98655 4.99767 5.01168 5.05547 5.06044 5.08632 5.08851 5.10703 5.11514 5.12053 5.13075 5.13465 5.15542 5.19230 5.21856 5.22494 5.26880 5.29114 5.30590 5.32020 5.35808 5.38573 5.41410 5.42746 5.45582 5.47672 5.50483 5.51236 5.51981 5.56560 5.57751 5.59406 5.62955 5.64131 5.64468 5.65774 5.66548 5.67051 5.71097 5.73258 5.75032 5.76863 5.78600 5.81355 5.82453 5.84287 5.84851 5.86332 5.87518 5.93405 5.95425 5.99428 6.00618 6.02999 6.04305 6.08629 6.23603 6.25284 6.35228 6.37057 6.38928 6.45118 6.56427 6.72184 6.75565 6.87793 7.05515 7.06445 7.08126 7.08831 7.12729 7.17319 7.21383 7.24853 7.28064 7.28543 7.29480 7.29600 7.31166 7.32206 7.33669 7.35164 7.35727 7.38014 7.39469 7.40568 7.41902 7.44513 7.49527 7.51579 7.53405 7.61333 7.62251 7.66154 7.66513 7.68306 7.80135 7.81495 7.83463 7.90788 7.92192 7.93239 7.93471 7.94848 7.95615 7.96145 7.97729 7.98410 8.02012 8.02477 8.06055 8.09409 8.12387 8.14813 8.19204 8.21188 8.26942 8.27761 8.30212 8.43851 8.44265 8.53868 8.63526 8.88044 9.38859 10.54589 10.57653 10.86280 11.30801 11.49403 14.23581 14.25499 14.34128 14.38460 14.40187 14.41350 14.41760 14.43757 14.44864 14.45913 14.47877 14.53073 14.53686 14.68351 14.70353 14.70725 14.76488 14.84484 14.86505 14.89065 14.92854 15.07014 15.10600 17.46974 17.49796 17.55487 17.78525 17.83713 17.93011 24.05764 24.27071 24.28807 24.32341 24.93094 24.96134 25.12462 25.19222 25.38182 25.43009 25.79213 36.08620 50.14468 50.16062 50.46860 50.48214 164.06234 189.35314 189.38936 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 S S P O O O O N C C C C C C C C C C C H H H H H H H H H H H H -0.430449 -0.622330 1.055141 -0.761367 -0.775933 -0.382819 -0.429798 -0.396234 0.465617 0.407153 0.715152 0.790997 -0.099490 -0.142904 -0.153811 -0.428224 -0.429768 -0.175744 -0.253860 0.217905 0.175372 0.162674 0.164279 0.142117 0.142003 0.167826 0.151735 0.192334 0.179945 0.175649 0.176829 -0.00000 -5.5393 -2.8300 -0.1651 6.2225 -130.5300 -132.7374 -130.4585 3.2704 -12.3769 -4.0489 0.7120 -1.4954 0.7835 3.2704 -12.3769 -4.0489 -108.9820 -48.1186 -4.1187 10.8236 -33.7768 2.7037 -3.7231 11.4443 -18.6485 7.6262 -5002.5206 -1576.8832 -1202.0605 30.7983 -238.1580 34.5743 1.9657 -50.9374 -16.3921 -1036.9964 -1031.4067 -441.8659 26.7838 -32.8025 -28.7449 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-02-02T00:00:00.000 0 Single Point Phosmet CONF22 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1920.2941738 RMSD=6.422e-09 Dipole=2.1356647,-0.2686976,-1.1662248 Quadrupole=-0.5483736,-0.4133457,0.9617193,8.1258954,-4.5591824,-3.6141714 PG=C01 [X(C11H12N1O4P1S2)] 0 -1.7232553082 0.1832140215 1.9013936972 0 -3.7608749526 1.347420064 -0.5490052606 0 -2.2607431523 0.1941186164 -0.1407416241 0 0.5579329681 -2.2750507193 -0.6050054978 0 1.5910675226 0.8951421088 2.5577139675 0 -2.3689223909 -1.3794288741 -0.4380130667 0 -0.8832092316 0.5254547608 -0.9534223145 0 0.7922434294 -0.7912923386 1.1764784784 0 2.2721008917 -0.5433907235 -0.5764030634 0 2.5976635393 0.4094748964 0.3866876824 0 1.1132600636 -1.339358804 -0.0850724738 0 1.6523114699 0.2655824571 1.5296241863 0 -0.3940029359 -1.1294955628 1.9149246329 0 2.973554241 -0.6401019002 -1.7662730121 0 3.6387072117 1.3036116682 0.2000130764 0 4.0226603099 0.263199941 -1.9695955729 0 4.3502342466 1.2194540622 -1.0017722938 0 -2.411251282 -1.8993804007 -1.7878503372 0 -0.3859617792 1.8739185269 -1.0550896177 0 -0.8015238372 -2.049603199 1.5030687736 0 -0.1596934781 -1.2431970297 2.9727946697 0 2.7109938941 -1.3856964312 -2.506780002 0 3.8824053641 2.0387533026 0.9573325153 0 4.592427747 0.2233970604 -2.8907391463 0 5.1690527614 1.9046470462 -1.1881903209 0 -3.1812154692 -1.3854299753 -2.3679286498 0 -2.6594477591 -2.953670495 -1.6884590603 0 -1.4300693733 -1.7885790337 -2.2489433434 0 -0.1806915368 2.2795858593 -0.0602785513 0 -1.1081062735 2.5083364195 -1.5720895486 0 0.5399015914 1.8073905999 -1.624033346