Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Phosmet CONF21 octanol 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 scrf=(smd,Solvent=n-Octanol) 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:-1.8284,-1.7254,.1372;-3.2798,.1244,-2.1693;-2.0874,.1722,-.6634;1.4064,-2.7316,.2119;.2544,1.2376,2.1294;-.6252,.7713,-.9525;-2.5111,1.0234,.6159;.5295,-.8893,1.2745;2.5764,-.6072,.2873;2.2165,.6021,.8587;1.4918,-1.5783,.5447;.8984,.4349,1.5062;-.7483,-1.4355,1.5981;3.7573,-.7569,-.4066;3.0216,1.7164,.7635;4.5785,.3634,-.5127;4.2167,1.5786,.0611;.0933,.4089,-2.1323;-2.666,2.4458,.5317;-.6446,-2.4195,2.0546;-1.251,-.7878,2.3108;4.0363,-1.7017,-.8547;2.7392,2.6612,1.2093;5.5126,.2905,-1.0535;4.8754,2.4308,-.0422;.2811,-.665,-2.1743;1.044,.9362,-2.0985;-.4497,.7111,-3.0275;-3.2517,2.7313,-.3438;-1.6977,2.9441,.4992;-3.1978,2.7541,1.4276; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5997597/Gau-1124155.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5997597/" chk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/octanol/CONF21/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Phosmet CONF21 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 2.0759 1.8398 1.9214 1.6063 1.5939 1.2034 1.2031 1.4281 1.4332 1.3905 1.394 1.4269 1.3851 1.4784 1.3778 1.478 1.378 1.0897 1.0863 1.3931 1.0822 1.393 1.0822 1.3917 1.0818 1.0821 1.0911 1.0876 1.0898 1.0913 1.0894 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 103.618 110.9118 107.2606 102.2268 115.6696 118.5144 100.7903 120.798 120.7663 112.0112 123.3054 124.2621 108.1222 121.6886 130.1742 108.2806 121.715 129.9993 124.8158 129.3041 105.8796 125.3237 128.9623 105.7044 113.9548 104.2588 110.0737 110.8193 109.5696 107.9112 117.1437 121.6218 121.2341 117.1365 121.6708 121.192 121.1674 119.528 119.3041 121.1483 119.5062 119.3454 111.6018 106.9261 110.9512 109.1426 109.0899 109.0664 111.3915 111.0776 106.6219 109.4775 108.9355 109.2587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -176.9048 55.9154 -49.6254 -61.6854 177.3713 61.8588 81.0209 -43.3135 -172.4215 173.9016 -63.8656 63.3917 -60.6088 -179.8944 61.2798 46.7639 -75.5639 165.4919 -179.6773 0.0801 -6.8492 172.9083 -178.7634 0.1912 8.4894 -172.556 -65.93 51.2819 170.253 106.0194 -136.7687 -17.7976 0.4581 -178.7917 179.1831 -0.0667 179.4023 -0.3403 0.8223 -178.9204 -0.0901 -179.8497 178.3239 -1.4357 178.4971 -0.406 -2.336 178.7609 0.2348 179.9327 -178.8354 0.8625 0.0714 -179.6987 179.8321 0.062 -0.2515 179.6516 -179.9509 -0.0478 0.1025 -179.8007 179.8731 -0.0302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2006.8743181817 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= 4.27D-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) 0.00192 0.00295 0.00849 0.01461 0.01546 0.01740 0.01885 0.01965 0.02172 0.02187 0.02196 0.02238 0.02283 0.02296 0.02313 0.02820 0.03087 0.03705 0.04324 0.05633 0.07264 0.07542 0.10222 0.10287 0.10753 0.10868 0.11802 0.12890 0.13373 0.14553 0.14928 0.15719 0.15945 0.15999 0.16000 0.16001 0.16011 0.16052 0.16161 0.16356 0.17175 0.20262 0.22000 0.22425 0.22576 0.23127 0.23617 0.24529 0.24915 0.24997 0.25016 0.25183 0.25360 0.25548 0.27624 0.29970 0.32869 0.33840 0.34676 0.34726 0.34870 0.34889 0.34945 0.35138 0.35202 0.35395 0.35725 0.35744 0.35758 0.35805 0.37578 0.40139 0.41092 0.42272 0.43252 0.43443 0.44710 0.45915 0.46978 0.48429 0.48480 0.50257 0.50265 0.58541 1.01715 1.03181 1.07128 -5.92921948e-09 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 3.98710 3.53538 3.68512 3.05976 3.03113 2.29324 2.28875 2.73860 2.75029 2.65226 2.66453 2.71228 2.63707 2.80460 2.61592 2.80457 2.61569 2.05957 2.05408 2.64572 2.04745 2.64590 2.04738 2.64297 2.04834 2.04829 2.06457 2.05617 2.06227 2.06345 2.06008 2.05600 1.78359 1.95895 1.86670 1.77529 2.01925 2.06901 1.74470 2.13439 2.12950 1.94952 2.16284 2.16522 1.88894 2.12265 2.27148 1.89208 2.12228 2.26878 2.17245 2.26113 1.84961 2.18090 2.25744 1.84459 2.00189 1.80475 1.90464 1.92843 1.89950 1.92266 2.04641 2.11658 2.12019 2.04662 2.11609 2.12046 2.11421 2.08584 2.08313 2.11418 2.08577 2.08323 1.92750 1.84404 1.92487 1.91854 1.92447 1.92301 1.92267 1.92099 1.84043 1.93288 1.92102 1.92383 -3.08079 0.97003 -0.85135 -1.11875 3.06343 1.01728 1.35062 -0.84602 -3.08931 2.92099 -1.20563 1.00455 -1.03366 -3.10752 1.09787 1.05197 -1.08432 3.12419 3.14055 -0.00378 -0.11064 3.02822 -3.11189 0.00737 0.13948 -3.02444 -1.16475 0.86642 2.97962 1.85386 -2.39816 -0.28495 0.00610 -3.12625 3.13336 0.00101 3.13703 -0.00164 0.01140 -3.12727 -0.00435 -3.14049 3.11943 -0.01671 3.10968 -0.00824 -0.04219 3.12307 0.00333 3.13989 -3.12681 0.00975 0.00338 -3.13684 3.13951 -0.00071 -0.00427 3.13574 -3.14081 -0.00080 0.00093 -3.13907 3.14116 0.00115 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00004 -0.00003 -0.00004 -0.00005 0.00002 0.00002 0.00011 0.00016 0.00015 0.00004 0.00009 0.00007 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00004 0.00002 0.00002 -0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00004 -0.00001 -0.00000 -0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00007 0.00003 0.00005 -0.00018 -0.00015 -0.00017 -0.00012 -0.00018 -0.00013 0.00010 0.00010 0.00007 -0.00002 -0.00003 -0.00004 -0.00019 -0.00018 -0.00019 -0.00001 -0.00002 -0.00003 -0.00004 -0.00003 0.00004 -0.00002 0.00005 0.00013 0.00011 0.00012 0.00011 0.00009 0.00011 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00003 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00006 0.00000 0.00004 -0.00000 -0.00000 -0.00003 -0.00003 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00002 -0.00004 0.00009 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00005 -0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00006 -0.00000 0.00004 -0.00014 -0.00016 -0.00015 0.00008 -0.00000 0.00005 0.00019 0.00020 0.00017 -0.00058 -0.00059 -0.00059 -0.00009 -0.00008 -0.00009 0.00001 0.00001 -0.00007 -0.00008 -0.00007 -0.00001 0.00001 0.00007 0.00023 0.00027 0.00027 0.00014 0.00018 0.00018 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00007 0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 3.98709 3.53538 3.68506 3.05976 3.03117 2.29323 2.28874 2.73857 2.75026 2.65226 2.66454 2.71227 2.63706 2.80461 2.61592 2.80456 2.61569 2.05956 2.05409 2.64572 2.04745 2.64590 2.04738 2.64297 2.04834 2.04829 2.06457 2.05617 2.06228 2.06346 2.06008 2.05600 1.78358 1.95899 1.86673 1.77527 2.01926 2.06898 1.74466 2.13448 2.12947 1.94953 2.16287 2.16519 1.88894 2.12265 2.27148 1.89208 2.12228 2.26878 2.17245 2.26113 1.84960 2.18091 2.25743 1.84459 2.00189 1.80477 1.90462 1.92843 1.89950 1.92266 2.04641 2.11658 2.12018 2.04662 2.11609 2.12046 2.11421 2.08584 2.08313 2.11418 2.08578 2.08323 1.92749 1.84405 1.92492 1.91854 1.92445 1.92298 1.92268 1.92100 1.84045 1.93286 1.92101 1.92382 -3.08073 0.97003 -0.85131 -1.11889 3.06327 1.01712 1.35070 -0.84602 -3.08926 2.92118 -1.20542 1.00472 -1.03424 -3.10811 1.09728 1.05187 -1.08440 3.12410 3.14056 -0.00377 -0.11071 3.02814 -3.11196 0.00736 0.13949 -3.02437 -1.16452 0.86668 2.97989 1.85400 -2.39798 -0.28477 0.00609 -3.12623 3.13334 0.00102 3.13702 -0.00165 0.01140 -3.12726 -0.00435 -3.14050 3.11942 -0.01673 3.10976 -0.00823 -0.04214 3.12306 0.00332 3.13988 -3.12679 0.00977 0.00338 -3.13685 3.13951 -0.00071 -0.00426 3.13574 -3.14080 -0.00080 0.00093 -3.13907 3.14116 0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001470 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.744257e-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 2.1099 1.8708 1.9501 1.6192 1.604 1.2135 1.2112 1.4492 1.4554 1.4035 1.41 1.4353 1.3955 1.4841 1.3843 1.4841 1.3842 1.0899 1.087 1.4001 1.0835 1.4002 1.0834 1.3986 1.0839 1.0839 1.0925 1.0881 1.0913 1.0919 1.0901 1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 102.1924 112.2397 106.9541 101.7164 115.6943 118.5455 99.9641 122.2917 122.0111 111.6995 123.9218 124.0582 108.2282 121.6191 130.1465 108.408 121.5977 129.9917 124.4722 129.553 105.9746 124.9564 129.3415 105.6875 114.6998 103.4043 109.1281 110.4907 108.8334 110.1602 117.2505 121.2711 121.4777 117.2627 121.2432 121.4935 121.1354 119.5098 119.3548 121.1339 119.5059 119.3601 110.4377 105.6556 110.2871 109.924 110.2639 110.1804 110.1607 110.0646 105.4491 110.746 110.0664 110.2274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -176.5165 55.5786 -48.7787 -64.0998 175.5218 58.2858 77.3846 -48.4733 -177.0045 167.3605 -69.0772 57.5563 -59.2245 -178.0478 62.9031 60.2732 -62.127 179.0027 179.9401 -0.2165 -6.3395 173.504 -178.298 0.4224 7.9917 -173.2879 -66.7355 49.642 170.7196 106.2182 -137.4043 -16.3266 0.3493 -179.1207 179.5282 0.0581 179.7384 -0.0942 0.6532 -179.1794 -0.2495 -179.9371 178.7302 -0.9574 178.1718 -0.4721 -2.4173 178.9387 0.1909 179.9024 -179.1528 0.5587 0.1937 -179.7278 179.8807 -0.0409 -0.2444 179.6646 -179.9551 -0.0461 0.0535 -179.8556 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 -0.0403222832 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22576099999986 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:-1.8284,-1.7254,.1372;-3.2798,.1244,-2.1693;-2.0874,.1723,-.6635;1.4064,-2.7316,.2119;.2544,1.2376,2.1294;-.6252,.7713,-.9525;-2.5111,1.0234,.6159;.5295,-.8893,1.2745;2.5764,-.6072,.2873;2.2165,.6021,.8587;1.4918,-1.5783,.5447;.8984,.4349,1.5062;-.7483,-1.4355,1.5981;3.7573,-.7569,-.4066;3.0216,1.7164,.7635;4.5785,.3634,-.5127;4.2167,1.5786,.0611;.0933,.4089,-2.1323;-2.666,2.4458,.5317;-.6446,-2.4195,2.0546;-1.251,-.7878,2.3108;4.0363,-1.7017,-.8547;2.7392,2.6612,1.2093;5.5126,.2905,-1.0535;4.8754,2.4308,-.0422;.2811,-.665,-2.1743;1.044,.9362,-2.0985;-.4498,.7111,-3.0275;-3.2517,2.7313,-.3438;-1.6977,2.9441,.4992;-3.1978,2.7541,1.4276; 0.000000 3.293695 0.000000 2.075890 1.921403 0.000000 3.388518 5.982306 4.626623 0.000000 4.133597 5.675337 3.797279 4.556141 0.000000 2.977994 2.990988 1.606325 4.213519 3.238724 0.000000 2.872537 3.025966 1.593938 5.441553 3.159884 2.465686 0.000000 2.748166 5.234365 3.425031 2.300516 2.308675 3.008376 3.652053 0.000000 4.546985 6.392613 4.823133 2.426417 3.491183 3.699701 5.352528 2.289966 0.000000 4.722197 6.293392 4.585346 3.491154 2.422457 3.374092 4.752539 2.289760 1.385107 0.000000 3.348387 5.747523 4.163561 1.203393 3.460019 3.499173 4.774686 1.390501 1.478354 2.319029 0.000000 3.738527 5.573447 3.700185 3.458312 1.203109 2.911967 3.572637 1.393965 2.321064 1.478012 2.308579 0.000000 1.839779 4.799477 3.080996 2.871292 2.904008 3.374952 3.180953 1.426867 3.668523 3.672702 2.479585 2.493717 0.000000 5.695035 7.307850 5.923654 3.131856 4.762275 4.673309 6.596013 3.641723 1.377800 2.412846 2.590732 3.640344 4.977922 0.000000 5.980020 7.130473 5.524704 4.764199 3.122855 4.139699 5.577858 3.641565 2.413324 1.377992 3.639089 2.588756 4.984301 2.833270 0.000000 6.770047 8.034575 6.670329 4.490670 5.142211 5.238173 7.209102 4.599725 2.364408 2.741646 3.796803 4.198066 6.005526 1.393100 2.425498 0.000000 6.889516 7.955334 6.499571 5.147660 4.482574 5.012327 6.773384 4.599779 2.742195 2.364404 4.198194 3.795664 6.008200 2.425805 1.393010 1.391743 0.000000 3.660442 3.385325 2.639883 4.133094 4.344491 1.428127 3.835710 3.671749 3.612819 3.673024 3.615418 3.726525 4.245671 4.214463 4.320826 4.768825 4.814697 0.000000 4.272713 3.614003 2.632855 6.594848 3.541376 3.028391 1.433216 4.678183 6.071494 5.229216 5.786267 4.206916 4.458574 7.238481 5.738830 7.609795 6.953000 4.342687 0.000000 2.357917 5.590852 4.023294 2.774826 3.766680 4.384516 4.172247 2.080532 4.096640 4.329657 2.748035 3.290757 1.089687 5.310188 5.675664 6.451041 6.602320 5.106321 5.484173 0.000000 2.436581 5.001934 3.235321 3.904574 2.530148 3.670312 2.782290 2.062645 4.333188 4.008034 3.356679 2.600511 1.086350 5.698104 5.188511 6.578809 6.368438 4.793760 3.952645 1.759460 0.000000 5.948007 7.654293 6.406857 3.019032 5.643272 5.277776 7.242705 4.182224 2.152474 3.399212 2.906497 4.470430 5.383254 1.082230 3.915499 2.162289 3.410522 4.651220 8.002721 5.557863 6.229860 0.000000 6.422999 7.353859 5.744408 5.643908 3.007876 4.423187 5.531714 4.182442 3.399918 2.153166 4.468913 2.903973 5.394168 3.915516 1.082246 3.410027 2.161784 4.820746 5.451730 6.162617 5.388051 4.997743 0.000000 7.705326 8.864531 7.610956 5.253099 6.219040 6.157504 8.228236 5.625191 3.350360 3.823343 4.713093 5.278593 7.014934 2.143990 3.397027 1.081848 2.140377 5.526910 8.605087 7.410484 7.630741 2.487514 4.293332 0.000000 7.889701 8.737963 7.346273 6.224883 5.243366 5.817193 7.548096 5.625246 3.824104 3.350453 5.278836 4.711414 7.018920 3.397749 2.143846 2.140988 1.082054 5.596856 7.563175 7.641475 7.309541 4.294410 2.486496 2.451534 0.000000 3.304135 3.647406 2.931473 3.351261 4.705559 2.092185 4.293259 3.464976 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4.575515 5.534210 3.748330 4.614080 6.653925 4.883547 6.861078 6.085756 4.069310 1.089445 5.682992 4.172361 7.502987 4.502269 7.838463 6.615299 4.908025 4.277425 4.356767 1.780674 0.000000 4.858656 4.456451 3.503051 7.264286 3.835414 4.026711 2.031175 5.214439 6.777935 5.854027 6.445316 4.707861 4.856097 8.004043 6.340270 8.363666 7.630447 5.385536 1.086566 5.803269 4.137030 8.797437 5.941743 9.386005 8.212273 6.063561 5.807830 5.619078 1.772358 1.774374 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 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23.92678 23.94664 23.97073 23.98297 24.09951 24.11134 24.20433 35.55405 49.88938 49.90944 50.02400 50.09298 163.29112 189.13676 189.18983 1-A. 7.5780 -3.9318 0.2045 8.5398 -129.2202 -132.8903 -130.4932 -2.1699 15.6633 -6.8490 1.6477 -2.0224 0.3747 -2.1699 15.6633 -6.8490 153.3986 -65.1170 0.2561 -10.8850 -51.3786 3.1615 12.9058 15.9878 -21.3907 -8.4157 -4935.1234 -1542.9270 -1202.0421 -34.7939 311.2816 -27.4609 -5.3039 71.4435 -34.1061 -996.1232 -1026.9576 -434.6597 28.2228 41.1834 29.0108 0 0 0 0 0 0 0 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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2.155740 3.412316 2.911102 4.489039 5.414414 1.083462 3.929896 2.172141 3.424882 4.751835 8.059184 5.574683 6.248644 0.000000 6.489242 7.431298 5.814995 5.671633 3.020788 4.460194 5.611174 4.201186 3.411821 2.155308 4.485822 2.907571 5.417591 3.929858 1.083425 3.425014 2.172362 4.769749 5.406574 6.184126 5.388577 5.013294 0.000000 7.802245 9.068465 7.769624 5.280418 6.253597 6.323237 8.366589 5.655712 3.364482 3.841322 4.731942 5.302962 7.056988 2.151764 3.411246 1.083933 2.148794 5.617793 8.670214 7.440013 7.654600 2.499792 4.311616 0.000000 7.980347 8.886140 7.472807 6.258371 5.272444 5.932255 7.672635 5.656183 3.841031 3.364505 5.301953 4.730623 7.058212 3.411184 2.151790 2.148833 1.083911 5.623918 7.591058 7.673060 7.326676 4.311451 2.500051 2.461399 0.000000 3.283489 3.775788 2.958776 3.374862 4.584927 2.097508 4.293519 3.371705 3.337367 3.738756 3.080012 3.779973 3.908538 3.931962 4.609316 4.747968 5.038123 1.092526 5.069071 4.606900 4.627818 4.180397 5.259864 5.490283 5.927328 0.000000 4.513419 4.496093 3.555039 4.401282 4.159749 2.033505 4.472980 3.793765 3.228769 3.116935 3.672417 3.515918 4.678126 3.693178 3.490499 3.984736 3.893510 1.088077 4.755170 5.547764 5.139597 4.292740 3.983053 4.739501 4.603369 1.785418 0.000000 4.250073 3.137272 2.982431 5.135922 5.163736 2.094720 4.266132 4.668746 4.695098 4.690851 4.686388 4.688563 5.093379 5.225296 5.216400 5.683953 5.679513 1.091307 4.633446 5.963479 5.545246 5.617422 5.603017 6.367228 6.359441 1.791771 1.787213 0.000000 4.811749 3.380991 2.951443 7.361957 4.449570 3.436760 2.099028 5.521203 6.891087 6.075058 6.598789 5.096190 5.233509 8.025964 6.544071 8.381578 7.722583 4.653183 1.091932 6.241214 4.729798 8.764628 6.228272 9.352275 8.293304 5.413531 5.123469 4.659620 0.000000 4.641634 4.160300 2.962557 6.418654 2.933894 2.662371 2.096481 4.400768 5.496578 4.496922 5.462165 3.636431 4.516929 6.612730 4.831592 6.835541 6.058586 3.931828 1.090146 5.587083 4.041689 7.462706 4.448688 7.825338 6.602929 4.746738 4.086348 4.268596 1.795565 0.000000 4.864245 4.639252 3.540939 7.164347 3.516978 3.942497 2.036044 5.023131 6.626633 5.656059 6.306645 4.464934 4.684776 7.882408 6.149060 8.239787 7.479434 5.354775 1.087986 5.623242 3.888710 8.693439 5.721773 9.279583 8.066637 5.995595 5.681585 5.692235 1.786411 1.786698 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:-1.8069,1.8092,-.358;-3.7093,-.1609,1.6089;-2.2562,-.1416,.3085;1.4918,2.7622,.055;.5418,-1.21,-2.0392;-.8637,-.8044,.8019;-2.4585,-.9212,-1.0786;.7275,.9236,-1.1307;2.6266,.6002,.1372;2.3275,-.6099,-.49;1.6034,1.597,-.2652;1.1104,-.4204,-1.3179;-.4859,1.4927,-1.6444;3.7113,.7281,.9876;3.1007,-1.7406,-.2909;4.4977,-.4107,1.1994;4.1974,-1.6239,.5716;-.2587,-.4755,2.077;-2.5234,-2.3736,-1.145;-.2968,2.4819,-2.0611;-.8857,.8336,-2.4108;3.9378,1.6702,1.4725;2.8622,-2.6777,-.7797;5.3536,-.3528,1.862;4.8244,-2.4882,.758;-.0474,.5949,2.1342;.671,-1.0395,2.1151;-.9149,-.7755,2.8958;-3.3614,-2.7405,-.5488;-1.5845,-2.8061,-.7987;-2.6812,-2.609,-2.1954; 0.5311587 0.2134216 0.2008533 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= 532 531 531 532 532 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= 1.65D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 4.45D-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= 532 531 532 532 532 MxSgAt= 31 MxSgA2= 31. 1 2.98143137e+00 -1.54689773e+00 8.04380871e-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 -0.005191447 -0.012139718 -0.001872666 -0.010330715 0.000662740 -0.012365450 -0.000881988 -0.002560714 0.004033834 -0.001595212 -0.016996261 -0.004435603 -0.008861153 0.009763101 0.007907376 0.002089372 0.006028906 0.005416985 -0.000032416 -0.003177128 0.004714188 -0.004499868 -0.003902170 0.004048003 0.000511489 -0.004006579 -0.001901497 -0.001608920 0.003629690 0.002227581 0.007153904 0.008275100 -0.000147805 0.007487860 0.001072100 -0.003614607 -0.002416729 -0.001285362 0.008531301 0.002475871 -0.004394565 -0.002429820 -0.000637205 0.004983756 0.001993304 0.004384920 -0.000517648 -0.002818460 0.003182208 0.004205176 -0.000360710 0.008931858 -0.001380716 -0.010771590 -0.002042545 0.013259075 0.000963454 0.000940248 -0.001456218 -0.001433997 0.000159802 0.002701439 -0.000744443 -0.000266078 -0.001044220 -0.000221776 -0.000905615 0.000479225 0.000552539 0.001400048 -0.000177756 -0.000736688 0.000868650 0.001102295 -0.000134959 -0.000339579 -0.001779689 0.001788990 0.000506982 0.000816994 0.001742336 -0.001282062 0.000998402 -0.000593564 -0.001018609 -0.000997910 -0.001064298 0.002537534 -0.001438885 -0.000081023 -0.000720607 -0.000722462 0.001809066 0.016996261 0.004658334 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1920.22288243535 -1920.22288319176 -0.000000756416 -1920.22288319418 -0.000000002422 -1920.22288320144 -0.000000007260 -1920.22288320191 -0.000000000468 -1920.22288320211 -0.000000000202 -1920.22288320211 0.000000000000 -1920.22288320205 0.000000000067 -1920.22288320 8 1.915458428532e+03 -8.508525141637e+03 2.685478131603e+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) PT43504.100S Fri Feb 2 14:05:40 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 0.313589 -0.329643 -0.250620 -0.350053 -0.308109 -0.101603 -0.039760 0.306797 0.766079 0.788126 -0.194063 -0.348258 -0.643481 -0.467876 -0.595261 -0.133359 -0.092286 -0.359377 -0.381131 0.261303 0.277587 0.172395 0.172536 0.174905 0.174788 0.205140 0.191574 0.208157 0.201169 0.191963 0.188769 -0.00000 -88.87066 -88.81788 -77.19851 -19.16758 -19.16629 -19.13880 -19.13796 -14.38247 -10.31381 -10.31318 -10.25758 -10.22679 -10.22533 -10.20843 -10.20787 -10.20272 -10.20270 -10.19889 -10.19836 -7.95729 -7.90571 -6.68064 -5.92108 -5.91728 -5.91116 -5.87007 -5.86251 -5.86216 -4.84290 -4.84228 -4.84073 -1.09547 -1.08842 -1.07659 -1.04566 -0.98433 -0.89244 -0.82653 -0.79055 -0.78049 -0.75302 -0.71075 -0.70622 -0.69507 -0.68627 -0.63418 -0.62684 -0.58212 -0.56964 -0.53271 -0.52494 -0.52220 -0.50702 -0.50222 -0.48951 -0.47808 -0.46909 -0.46534 -0.46101 -0.45636 -0.45174 -0.44825 -0.44317 -0.43852 -0.42001 -0.40214 -0.38914 -0.38637 -0.37948 -0.37797 -0.35664 -0.35370 -0.32928 -0.31861 -0.31302 -0.30469 -0.29381 -0.28417 -0.28184 -0.27559 -0.25733 -0.25123 -0.09769 -0.05548 -0.01974 -0.01105 0.00064 0.00831 0.01098 0.01299 0.02044 0.02083 0.02764 0.03236 0.03527 0.04019 0.04539 0.04757 0.05089 0.05673 0.05892 0.06360 0.06386 0.06861 0.07780 0.08003 0.08157 0.08425 0.08521 0.09189 0.09793 0.10061 0.10076 0.11095 0.11144 0.11530 0.12233 0.12509 0.12813 0.12897 0.13503 0.13674 0.14044 0.14425 0.14544 0.14995 0.15275 0.15621 0.16046 0.16334 0.16703 0.17144 0.17263 0.17799 0.18091 0.18215 0.18770 0.19094 0.19385 0.19529 0.19848 0.20250 0.20588 0.20983 0.21115 0.21941 0.22212 0.22556 0.22746 0.23299 0.23483 0.23604 0.24008 0.24213 0.25240 0.25452 0.25606 0.25779 0.26393 0.26711 0.27101 0.27696 0.27962 0.28396 0.28508 0.28795 0.29044 0.29495 0.29664 0.29964 0.30497 0.30870 0.31755 0.32179 0.32317 0.32699 0.33050 0.33494 0.34342 0.34785 0.34942 0.35406 0.35737 0.36276 0.36639 0.37045 0.37584 0.37959 0.38436 0.39311 0.39965 0.40159 0.41204 0.42464 0.43147 0.43619 0.44359 0.46533 0.46735 0.47364 0.48703 0.49193 0.50443 0.50996 0.52555 0.53260 0.54223 0.54467 0.55159 0.55911 0.56613 0.57166 0.57474 0.59193 0.60023 0.60319 0.60647 0.62300 0.63166 0.63770 0.64238 0.64794 0.65065 0.66296 0.66798 0.67001 0.67693 0.68541 0.69335 0.69924 0.70428 0.70794 0.71829 0.71993 0.72639 0.73473 0.73689 0.74176 0.75623 0.76133 0.77534 0.78736 0.79397 0.80380 0.81699 0.81837 0.82380 0.83292 0.83911 0.84558 0.84750 0.85009 0.85513 0.86516 0.88318 0.88903 0.90108 0.90891 0.91620 0.92563 0.93000 0.93917 0.94963 0.95676 0.96462 0.97323 0.98671 0.98736 1.00762 1.01449 1.02171 1.02946 1.03127 1.05332 1.05888 1.07109 1.08400 1.08816 1.09474 1.10476 1.10875 1.12506 1.12846 1.13443 1.15128 1.16120 1.16592 1.19031 1.20092 1.21315 1.22614 1.23716 1.25336 1.26061 1.26679 1.28043 1.28560 1.29634 1.30853 1.31350 1.33431 1.34543 1.37715 1.41488 1.42473 1.44161 1.44981 1.47495 1.47573 1.50055 1.50286 1.51515 1.52368 1.54903 1.55540 1.56006 1.56583 1.57295 1.58239 1.59814 1.60294 1.61496 1.62594 1.62979 1.63227 1.65514 1.66076 1.66995 1.68388 1.68446 1.69444 1.70474 1.71249 1.71498 1.73101 1.74112 1.74506 1.74853 1.75752 1.76100 1.77684 1.79514 1.80679 1.81698 1.82294 1.83103 1.84716 1.86260 1.87706 1.88172 1.89236 1.90012 1.91439 1.91974 1.92509 1.94330 1.94776 1.95217 1.96697 1.98915 2.00112 2.01106 2.01859 2.02343 2.06264 2.07197 2.08037 2.10733 2.11351 2.13305 2.15265 2.16393 2.18290 2.19719 2.20034 2.24309 2.25050 2.28761 2.31722 2.34424 2.36019 2.41102 2.42428 2.43134 2.44798 2.47103 2.49940 2.51317 2.51783 2.52959 2.53838 2.55076 2.55752 2.58304 2.60178 2.61183 2.62937 2.64523 2.66464 2.68144 2.69320 2.71880 2.72720 2.73626 2.75106 2.76477 2.77893 2.78911 2.79357 2.81210 2.81541 2.82282 2.83207 2.83764 2.86079 2.86761 2.87710 2.88698 2.90219 2.92393 2.93116 2.93415 2.94521 2.95958 2.96959 2.97854 2.99073 3.01475 3.03200 3.06848 3.08802 3.10051 3.13674 3.17751 3.21374 3.22815 3.24793 3.27947 3.34879 3.36343 3.37036 3.38267 3.40514 3.45359 3.47788 3.50581 3.50910 3.55163 3.63070 3.64506 3.69652 3.72409 3.79028 3.79462 3.80083 3.81574 3.82715 3.86248 3.94952 3.99076 4.00597 4.01630 4.04274 4.05869 4.19187 4.27541 4.29275 4.82912 4.90692 5.03624 5.06644 5.07335 5.08681 5.10405 5.12240 5.20232 5.23514 5.29024 5.45775 5.49830 5.76717 5.83990 7.14779 7.92893 7.97503 13.94069 13.96069 14.02758 17.34466 17.34765 17.35921 17.44701 17.47472 17.50875 23.60010 23.84920 23.88613 23.89086 23.91365 23.93433 23.95379 23.96049 24.06885 24.08581 24.17263 35.53378 49.88866 49.90723 50.01298 50.07951 163.27382 189.12048 189.17064 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 0.295135 -0.308253 -0.252000 -0.356615 -0.298729 -0.136273 -0.055841 0.308186 0.680088 0.863290 -0.227479 -0.344641 -0.618608 -0.439394 -0.605890 -0.141396 -0.091529 -0.331839 -0.372764 0.259160 0.278247 0.174975 0.175002 0.177537 0.177410 0.202694 0.194456 0.208105 0.200776 0.196823 0.189367 -0.00000 3.25308929e+00 -1.61120358e+00 5.35735851e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2685 -4.0953 0.1362 9.2281 -130.4987 -133.8404 -130.3476 -2.7439 16.4651 -5.9155 1.0636 -2.2782 1.2146 -2.7439 16.4651 -5.9155 173.2507 -68.3069 -3.9519 -10.0765 -51.1193 4.2154 13.7406 14.3372 -19.6154 -9.0238 -5117.6031 -1576.2589 -1181.5325 -37.6318 333.3200 -33.5454 -0.3603 70.8786 -28.8448 -1034.1367 -1065.5517 -436.7967 28.2651 47.2666 31.0028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1920.2228832 5.481E-9 7.45E-6 5.0132106,-2.1145449,-2.8986657,2.1608316,-11.6674424,-3.9635211 C01 [X(C11H12N1O4P1S2)] 3.2228905 1.6145556 0.4331559 0.000005713 -0.000002329 0.000006419 0.000002732 0.000003660 0.000012360 -0.000008388 -0.000022722 -0.000026902 0.000001303 0.000000001 -0.000007597 -0.000001581 -0.000001421 0.000001109 0.000005831 0.000002630 -0.000008353 -0.000002567 0.000018166 0.000024918 0.000004645 -0.000015992 -0.000005261 -0.000002743 0.000003156 -0.000001718 -0.000003845 -0.000003788 -0.000002159 0.000010461 0.000005161 -0.000007604 0.000010418 -0.000001640 0.000006915 -0.000002760 -0.000006557 -0.000005097 0.000000849 0.000004892 -0.000006608 0.000000320 0.000002176 -0.000000421 -0.000001604 0.000006709 -0.000003957 -0.000001651 0.000002962 -0.000001221 -0.000002841 0.000007627 0.000016741 -0.000002113 -0.000018806 0.000009290 0.000007280 -0.000003730 -0.000004848 0.000002336 -0.000003246 -0.000001964 0.000001398 0.000005967 -0.000007451 -0.000002454 -0.000000501 0.000002464 -0.000001092 0.000008120 -0.000005264 -0.000002550 0.000004930 -0.000000877 -0.000002030 0.000005706 -0.000002536 -0.000005036 0.000005844 -0.000002027 -0.000002268 0.000003032 -0.000002460 -0.000002637 -0.000002871 0.000008808 -0.000004198 -0.000001091 0.000006995 -0.000000928 -0.000006044 0.000008306 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:-1.8529,-1.7892,.1004;-3.3728,.0766,-2.2613;-2.1677,.1251,-.729;1.4614,-2.7534,.3138;.1869,1.3151,2.0136;-.7067,.7662,-1.005;-2.6029,.9718,.562;.5142,-.8604,1.2571;2.6066,-.5953,.3239;2.2106,.6436,.8295;1.5229,-1.5736,.5909;.8671,.4922,1.4417;-.7734,-1.4064,1.5796;3.8217,-.7625,-.3179;3.0136,1.7649,.7124;4.6399,.3664,-.4455;4.2427,1.6084,.0602;.1085,.3761,-2.1379;-2.6693,2.4256,.5446;-.6656,-2.3733,2.0708;-1.296,-.7112,2.2316;4.123,-1.7268,-.7093;2.6997,2.7244,1.1057;5.5974,.278,-.9457;4.8978,2.464,-.0566;.3199,-.6953,-2.105;1.0341,.9399,-2.0416;-.3938,.6337,-3.0719;-3.3889,2.7605,-.2053;-1.682,2.8427,.3459;-3.0056,2.7122,1.5389; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Phosmet CONF21 octanol 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:-1.8529,-1.7892,.1004;-3.3728,.0766,-2.2613;-2.1677,.1251,-.729;1.4614,-2.7534,.3138;.1869,1.3151,2.0136;-.7067,.7662,-1.005;-2.6029,.9718,.562;.5142,-.8604,1.2571;2.6066,-.5953,.3239;2.2106,.6436,.8295;1.5229,-1.5736,.5909;.8671,.4922,1.4417;-.7734,-1.4064,1.5796;3.8217,-.7625,-.3179;3.0136,1.7649,.7124;4.6399,.3664,-.4455;4.2427,1.6084,.0602;.1085,.3761,-2.1379;-2.6693,2.4256,.5446;-.6656,-2.3733,2.0708;-1.296,-.7112,2.2316;4.123,-1.7268,-.7093;2.6997,2.7244,1.1057;5.5974,.278,-.9457;4.8978,2.464,-.0566;.3199,-.6953,-2.105;1.0341,.9399,-2.0416;-.3938,.6337,-3.0719;-3.3889,2.7605,-.2053;-1.682,2.8427,.3459;-3.0056,2.7122,1.5389; Optimization Phosmet CONF21 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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/octanol/CONF21/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 2.1099 1.8708 1.9501 1.6192 1.604 1.2135 1.2112 1.4492 1.4554 1.4035 1.41 1.4353 1.3955 1.4841 1.3843 1.4841 1.3842 1.0899 1.087 1.4001 1.0835 1.4002 1.0834 1.3986 1.0839 1.0839 1.0925 1.0881 1.0913 1.0919 1.0901 1.088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 102.1924 112.2397 106.9541 101.7164 115.6943 118.5455 99.9641 122.2917 122.0111 111.6995 123.9218 124.0582 108.2282 121.6191 130.1465 108.408 121.5977 129.9917 124.4722 129.553 105.9746 124.9564 129.3415 105.6875 114.6998 103.4043 109.1281 110.4907 108.8334 110.1602 117.2505 121.2711 121.4777 117.2627 121.2432 121.4935 121.1354 119.5098 119.3548 121.1339 119.5059 119.3601 110.4377 105.6556 110.2871 109.924 110.2639 110.1804 110.1607 110.0646 105.4491 110.746 110.0664 110.2274 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -176.5165 55.5786 -48.7787 -64.0998 175.5218 58.2858 77.3846 -48.4733 -177.0045 167.3605 -69.0772 57.5563 -59.2245 -178.0478 62.9031 60.2732 -62.127 179.0027 179.9401 -0.2165 -6.3395 173.504 -178.298 0.4224 7.9917 -173.2879 -66.7355 49.642 170.7196 106.2182 -137.4043 -16.3266 0.3493 -179.1207 179.5282 0.0581 179.7384 -0.0942 0.6532 -179.1794 -0.2495 -179.9371 178.7302 -0.9574 178.1718 -0.4721 -2.4173 178.9387 0.1909 179.9024 -179.1528 0.5587 0.1937 -179.7278 179.8807 -0.0409 -0.2444 179.6646 -179.9551 -0.0461 0.0535 -179.8556 179.9752 0.0661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00141 0.00241 0.00380 0.00560 0.00708 0.00819 0.00914 0.01417 0.01524 0.01630 0.01732 0.01992 0.02291 0.02544 0.02744 0.02793 0.02977 0.04234 0.04379 0.04791 0.05254 0.07434 0.08319 0.08322 0.08365 0.08398 0.08858 0.10187 0.10648 0.10755 0.10843 0.11000 0.12017 0.12087 0.12231 0.12725 0.13615 0.13854 0.14262 0.15049 0.15573 0.15918 0.16133 0.18547 0.18606 0.18631 0.18668 0.18770 0.19211 0.19404 0.19608 0.21642 0.21743 0.22068 0.23055 0.24841 0.26132 0.26699 0.28590 0.29945 0.31056 0.31757 0.32685 0.33114 0.33550 0.33841 0.34219 0.34402 0.34459 0.35002 0.35250 0.35434 0.35764 0.35772 0.36025 0.36080 0.36481 0.37534 0.38097 0.39712 0.40707 0.45085 0.46764 0.50522 0.80293 0.82668 0.99411 Angle between quadratic step and forces= 74.07 degrees. 1 2 0.00060611 0.00000028 0.00000025 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 3.98710 3.53538 3.68512 3.05976 3.03113 2.29324 2.28875 2.73860 2.75029 2.65226 2.66453 2.71228 2.63707 2.80460 2.61592 2.80457 2.61569 2.05957 2.05408 2.64572 2.04745 2.64590 2.04738 2.64297 2.04834 2.04829 2.06457 2.05617 2.06227 2.06345 2.06008 2.05600 1.78359 1.95895 1.86670 1.77529 2.01925 2.06901 1.74470 2.13439 2.12950 1.94952 2.16284 2.16522 1.88894 2.12265 2.27148 1.89208 2.12228 2.26878 2.17245 2.26113 1.84961 2.18090 2.25744 1.84459 2.00189 1.80475 1.90464 1.92843 1.89950 1.92266 2.04641 2.11658 2.12019 2.04662 2.11609 2.12046 2.11421 2.08584 2.08313 2.11418 2.08577 2.08323 1.92750 1.84404 1.92487 1.91854 1.92447 1.92301 1.92267 1.92099 1.84043 1.93288 1.92102 1.92383 -3.08079 0.97003 -0.85135 -1.11875 3.06343 1.01728 1.35062 -0.84602 -3.08931 2.92099 -1.20563 1.00455 -1.03366 -3.10752 1.09787 1.05197 -1.08432 3.12419 3.14055 -0.00378 -0.11064 3.02822 -3.11189 0.00737 0.13948 -3.02444 -1.16475 0.86642 2.97962 1.85386 -2.39816 -0.28495 0.00610 -3.12625 3.13336 0.00101 3.13703 -0.00164 0.01140 -3.12727 -0.00435 -3.14049 3.11943 -0.01671 3.10968 -0.00824 -0.04219 3.12307 0.00333 3.13989 -3.12681 0.00975 0.00338 -3.13684 3.13951 -0.00071 -0.00427 3.13574 -3.14081 -0.00080 0.00093 -3.13907 3.14116 0.00115 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00008 -0.00005 0.00002 0.00010 0.00000 0.00000 -0.00006 -0.00006 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00006 0.00007 -0.00005 0.00001 -0.00002 -0.00007 0.00009 -0.00005 -0.00000 0.00005 -0.00005 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00000 -0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00007 0.00003 -0.00005 -0.00005 0.00001 0.00005 0.00002 -0.00005 -0.00001 -0.00002 0.00014 0.00003 0.00011 -0.00025 -0.00027 -0.00030 -0.00017 -0.00032 -0.00024 0.00071 0.00073 0.00067 -0.00098 -0.00101 -0.00100 0.00029 0.00031 0.00029 0.00002 0.00001 0.00004 0.00002 -0.00008 -0.00001 -0.00010 -0.00003 0.00018 0.00022 0.00022 0.00020 0.00024 0.00024 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00008 0.00000 0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00008 -0.00005 0.00002 0.00010 0.00000 0.00000 -0.00006 -0.00006 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00006 0.00007 -0.00005 0.00001 -0.00002 -0.00007 0.00009 -0.00005 -0.00000 0.00005 -0.00005 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00000 -0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00007 0.00003 -0.00005 -0.00005 0.00001 0.00005 0.00002 -0.00005 -0.00001 -0.00002 0.00014 0.00003 0.00011 -0.00025 -0.00027 -0.00030 -0.00017 -0.00032 -0.00024 0.00071 0.00073 0.00067 -0.00098 -0.00101 -0.00100 0.00029 0.00031 0.00029 0.00002 0.00001 0.00004 0.00002 -0.00008 -0.00001 -0.00010 -0.00003 0.00018 0.00022 0.00022 0.00020 0.00024 0.00024 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00008 0.00000 0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 3.98711 3.53531 3.68507 3.05978 3.03123 2.29324 2.28875 2.73854 2.75023 2.65225 2.66455 2.71229 2.63706 2.80459 2.61592 2.80455 2.61569 2.05956 2.05409 2.64572 2.04745 2.64590 2.04738 2.64297 2.04834 2.04829 2.06457 2.05617 2.06229 2.06346 2.06009 2.05600 1.78359 1.95901 1.86677 1.77523 2.01925 2.06899 1.74463 2.13449 2.12945 1.94952 2.16289 2.16518 1.88894 2.12265 2.27148 1.89208 2.12228 2.26878 2.17244 2.26114 1.84960 2.18090 2.25744 1.84459 2.00189 1.80477 1.90463 1.92842 1.89947 1.92268 2.04641 2.11658 2.12019 2.04662 2.11608 2.12047 2.11421 2.08584 2.08313 2.11418 2.08578 2.08322 1.92749 1.84406 1.92494 1.91856 1.92442 1.92296 1.92268 1.92104 1.84046 1.93283 1.92101 1.92381 -3.08066 0.97006 -0.85124 -1.11900 3.06316 1.01698 1.35044 -0.84633 -3.08955 2.92170 -1.20489 1.00521 -1.03464 -3.10853 1.09687 1.05226 -1.08401 3.12448 3.14057 -0.00377 -0.11061 3.02823 -3.11197 0.00737 0.13938 -3.02447 -1.16457 0.86663 2.97984 1.85406 -2.39792 -0.28472 0.00610 -3.12623 3.13336 0.00102 3.13700 -0.00165 0.01138 -3.12727 -0.00435 -3.14051 3.11943 -0.01673 3.10977 -0.00824 -0.04212 3.12306 0.00332 3.13988 -3.12680 0.00975 0.00337 -3.13685 3.13951 -0.00071 -0.00426 3.13574 -3.14080 -0.00080 0.00094 -3.13906 3.14117 0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.003145 0.000606 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.435954e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 533 A 514 A 514 822 533 82 82 1987.4048564945 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 -0.0403206962 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.371780 0.000000 2.109882 1.950080 0.000000 3.458293 6.165237 4.748012 0.000000 4.178235 5.699128 3.805453 4.589799 0.000000 3.010921 3.026953 1.619154 4.339042 3.195531 0.000000 2.898087 3.060238 1.604005 5.518828 3.163508 2.468454 0.000000 2.793591 5.326006 3.479694 2.317445 2.326354 3.041890 3.681928 0.000000 4.621934 6.548889 4.941748 2.443165 3.515639 3.820591 5.445282 2.306300 0.000000 4.791899 6.406982 4.676207 3.516683 2.438951 3.448290 4.832083 2.307025 1.395475 0.000000 3.418077 5.901407 4.271775 1.213528 3.486141 3.604472 4.847893 1.403514 1.484129 2.333594 0.000000 3.795094 5.644656 3.749198 3.487059 1.211152 2.921970 3.611776 1.410010 2.336223 1.484112 2.328387 0.000000 1.870845 4.869163 3.101443 2.900135 2.918305 3.377008 3.168354 1.435275 3.695744 3.697152 2.505636 2.512943 0.000000 5.781846 7.499442 6.068675 3.151804 4.792060 4.828502 6.712434 3.664588 1.384286 2.426746 2.601555 3.660560 5.012899 0.000000 6.057170 7.244295 5.622447 4.794144 3.144198 4.217469 5.674198 3.665465 2.426386 1.384162 3.658206 2.599794 5.014987 2.846448 0.000000 6.863023 8.221018 6.817736 4.518059 5.174624 5.390591 7.337543 4.628696 2.377230 2.757531 3.814875 4.220320 6.045406 1.400055 2.437516 0.000000 6.978617 8.107511 6.626851 5.179301 4.511233 5.132219 6.893366 4.629065 2.757264 2.377359 4.219412 3.814233 6.046275 2.437452 1.400150 1.398600 0.000000 3.680443 3.496357 2.688676 4.199485 4.257114 1.449204 3.872442 3.635895 3.639319 3.646393 3.639864 3.660966 4.216008 4.289130 4.300326 4.837172 4.841680 0.000000 4.316082 3.726401 2.676921 6.628599 3.398365 3.001171 1.455390 4.630345 6.083553 5.202911 5.793979 4.129040 4.398817 7.282895 5.723642 7.658027 6.976960 4.371809 0.000000 2.373447 5.665485 4.041878 2.784827 3.786011 4.395216 4.149622 2.083987 4.113376 4.349114 2.760243 3.310021 1.089875 5.332519 5.701444 6.479630 6.632253 5.086397 5.419707 0.000000 2.452405 5.011939 3.197487 3.930857 2.520313 3.606233 2.707022 2.061259 4.345427 4.012154 3.373662 2.598310 1.086974 5.717758 5.197263 6.600201 6.385270 4.716689 3.817192 1.784915 0.000000 6.030832 7.864410 6.557644 3.030669 5.670995 5.443167 7.357742 4.200060 2.155740 3.412316 2.911102 4.489039 5.414414 1.083462 3.929896 2.172141 3.424882 4.751835 8.059184 5.574683 6.248644 0.000000 6.489242 7.431298 5.814995 5.671633 3.020788 4.460194 5.611174 4.201186 3.411821 2.155308 4.485822 2.907571 5.417591 3.929858 1.083425 3.425014 2.172362 4.769749 5.406574 6.184126 5.388577 5.013294 0.000000 7.802245 9.068465 7.769624 5.280418 6.253597 6.323237 8.366589 5.655712 3.364482 3.841322 4.731942 5.302962 7.056988 2.151764 3.411246 1.083933 2.148794 5.617793 8.670214 7.440013 7.654600 2.499792 4.311616 0.000000 7.980347 8.886140 7.472807 6.258371 5.272444 5.932255 7.672635 5.656183 3.841031 3.364505 5.301953 4.730623 7.058212 3.411184 2.151790 2.148833 1.083911 5.623918 7.591058 7.673060 7.326676 4.311451 2.500051 2.461399 0.000000 3.283489 3.775788 2.958776 3.374862 4.584927 2.097508 4.293519 3.371705 3.337367 3.738756 3.080012 3.779973 3.908538 3.931962 4.609316 4.747968 5.038123 1.092526 5.069071 4.606900 4.627818 4.180397 5.259864 5.490283 5.927328 0.000000 4.513419 4.496093 3.555039 4.401282 4.159749 2.033505 4.472980 3.793765 3.228769 3.116935 3.672417 3.515918 4.678126 3.693178 3.490499 3.984736 3.893510 1.088077 4.755170 5.547764 5.139597 4.292740 3.983053 4.739501 4.603369 1.785418 0.000000 4.250073 3.137272 2.982431 5.135922 5.163736 2.094720 4.266132 4.668746 4.695098 4.690851 4.686388 4.688563 5.093379 5.225296 5.216400 5.683953 5.679513 1.091307 4.633446 5.963479 5.545246 5.617422 5.603017 6.367228 6.359441 1.791771 1.787213 0.000000 4.811749 3.380991 2.951443 7.361957 4.449570 3.436760 2.099028 5.521203 6.891087 6.075058 6.598789 5.096190 5.233509 8.025964 6.544071 8.381578 7.722583 4.653183 1.091932 6.241214 4.729798 8.764628 6.228272 9.352275 8.293304 5.413531 5.123469 4.659620 0.000000 4.641634 4.160300 2.962557 6.418654 2.933894 2.662371 2.096481 4.400768 5.496578 4.496922 5.462165 3.636431 4.516929 6.612730 4.831592 6.835541 6.058586 3.931828 1.090146 5.587083 4.041689 7.462706 4.448688 7.825338 6.602929 4.746738 4.086348 4.268596 1.795565 0.000000 4.864245 4.639252 3.540939 7.164347 3.516978 3.942497 2.036044 5.023131 6.626633 5.656059 6.306645 4.464934 4.684776 7.882408 6.149060 8.239787 7.479434 5.354775 1.087986 5.623242 3.888710 8.693439 5.721773 9.279583 8.066637 5.995595 5.681585 5.692235 1.786411 1.786698 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:-1.8069,1.8092,-.358;-3.7093,-.1609,1.6089;-2.2562,-.1416,.3085;1.4918,2.7622,.055;.5418,-1.21,-2.0392;-.8637,-.8044,.8019;-2.4585,-.9212,-1.0786;.7275,.9236,-1.1307;2.6266,.6002,.1372;2.3275,-.6099,-.49;1.6034,1.597,-.2652;1.1104,-.4204,-1.3179;-.4859,1.4927,-1.6444;3.7113,.7281,.9876;3.1007,-1.7406,-.2909;4.4977,-.4107,1.1994;4.1974,-1.6239,.5716;-.2587,-.4755,2.077;-2.5234,-2.3736,-1.145;-.2968,2.4819,-2.0611;-.8857,.8336,-2.4108;3.9378,1.6702,1.4725;2.8622,-2.6777,-.7797;5.3536,-.3528,1.862;4.8244,-2.4882,.758;-.0474,.5949,2.1342;.671,-1.0395,2.1151;-.9149,-.7755,2.8958;-3.3614,-2.7405,-.5488;-1.5845,-2.8061,-.7987;-2.6812,-2.609,-2.1954; 0.5311587 0.2134216 0.2008533 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= 1.65D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 4.45D-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= 531 530 530 531 531 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1920.22288320214 -1920.22288320212 0.000000000025 -1920.22288320 2 1.915458428270e+03 -8.508525142170e+03 2.685478132398e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 2.62D+02 7.60D+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= 6.18D+01 1.66D+00. 93 vectors produced by pass 2 Test12= 3.68D-14 1.04D-09 XBig12= 6.06D-01 1.19D-01. 93 vectors produced by pass 3 Test12= 3.68D-14 1.04D-09 XBig12= 3.68D-03 1.02D-02. 93 vectors produced by pass 4 Test12= 3.68D-14 1.04D-09 XBig12= 1.52D-05 3.92D-04. 88 vectors produced by pass 5 Test12= 3.68D-14 1.04D-09 XBig12= 3.77D-08 2.09D-05. 42 vectors produced by pass 6 Test12= 3.68D-14 1.04D-09 XBig12= 5.75D-11 6.28D-07. 3 vectors produced by pass 7 Test12= 3.68D-14 1.04D-09 XBig12= 8.12D-14 3.16D-08. 1 vectors produced by pass 8 Test12= 3.68D-14 1.04D-09 XBig12= 1.18D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 599 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.786 -13.003 300.630 23.538 12.573 252.218 345.385 -11.472 363.322 21.005 22.332 299.309 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20067.100S Fri Feb 2 14:56:11 2024 -88.87066 -88.81788 -77.19851 -19.16758 -19.16629 -19.13880 -19.13796 -14.38247 -10.31381 -10.31318 -10.25758 -10.22679 -10.22533 -10.20843 -10.20787 -10.20272 -10.20270 -10.19889 -10.19836 -7.95729 -7.90571 -6.68064 -5.92108 -5.91728 -5.91116 -5.87007 -5.86251 -5.86216 -4.84290 -4.84228 -4.84073 -1.09547 -1.08842 -1.07659 -1.04566 -0.98433 -0.89244 -0.82653 -0.79055 -0.78049 -0.75302 -0.71075 -0.70622 -0.69507 -0.68627 -0.63418 -0.62684 -0.58212 -0.56964 -0.53271 -0.52494 -0.52220 -0.50702 -0.50222 -0.48951 -0.47808 -0.46909 -0.46534 -0.46101 -0.45636 -0.45174 -0.44825 -0.44317 -0.43852 -0.42001 -0.40214 -0.38914 -0.38637 -0.37948 -0.37797 -0.35664 -0.35370 -0.32928 -0.31861 -0.31302 -0.30469 -0.29381 -0.28417 -0.28184 -0.27559 -0.25733 -0.25123 -0.09769 -0.05548 -0.01974 -0.01105 0.00064 0.00831 0.01098 0.01299 0.02044 0.02083 0.02764 0.03236 0.03527 0.04019 0.04539 0.04757 0.05089 0.05673 0.05892 0.06360 0.06386 0.06861 0.07780 0.08003 0.08157 0.08425 0.08521 0.09189 0.09793 0.10061 0.10076 0.11095 0.11144 0.11530 0.12233 0.12509 0.12813 0.12897 0.13503 0.13674 0.14044 0.14425 0.14544 0.14995 0.15275 0.15621 0.16046 0.16334 0.16703 0.17144 0.17263 0.17799 0.18091 0.18215 0.18770 0.19094 0.19385 0.19529 0.19848 0.20250 0.20588 0.20983 0.21115 0.21941 0.22212 0.22556 0.22746 0.23299 0.23483 0.23604 0.24008 0.24213 0.25240 0.25452 0.25606 0.25779 0.26393 0.26711 0.27101 0.27696 0.27962 0.28396 0.28508 0.28795 0.29044 0.29495 0.29664 0.29964 0.30497 0.30870 0.31755 0.32179 0.32317 0.32699 0.33050 0.33494 0.34342 0.34785 0.34942 0.35406 0.35737 0.36276 0.36639 0.37045 0.37584 0.37959 0.38436 0.39311 0.39965 0.40159 0.41204 0.42464 0.43147 0.43619 0.44359 0.46533 0.46735 0.47364 0.48703 0.49193 0.50443 0.50996 0.52555 0.53260 0.54223 0.54467 0.55159 0.55911 0.56613 0.57166 0.57474 0.59193 0.60023 0.60319 0.60647 0.62300 0.63166 0.63770 0.64238 0.64794 0.65065 0.66296 0.66798 0.67001 0.67693 0.68541 0.69335 0.69924 0.70428 0.70794 0.71829 0.71993 0.72639 0.73473 0.73689 0.74176 0.75623 0.76133 0.77534 0.78736 0.79397 0.80380 0.81699 0.81837 0.82380 0.83292 0.83911 0.84558 0.84750 0.85009 0.85513 0.86516 0.88318 0.88903 0.90108 0.90891 0.91620 0.92563 0.93000 0.93917 0.94963 0.95676 0.96462 0.97323 0.98671 0.98736 1.00762 1.01449 1.02171 1.02946 1.03127 1.05332 1.05888 1.07109 1.08400 1.08816 1.09474 1.10476 1.10875 1.12506 1.12846 1.13443 1.15128 1.16120 1.16592 1.19031 1.20092 1.21315 1.22614 1.23716 1.25336 1.26061 1.26679 1.28043 1.28560 1.29634 1.30853 1.31350 1.33431 1.34543 1.37715 1.41488 1.42473 1.44161 1.44981 1.47495 1.47573 1.50055 1.50286 1.51515 1.52368 1.54903 1.55540 1.56006 1.56583 1.57295 1.58239 1.59814 1.60294 1.61496 1.62594 1.62979 1.63227 1.65514 1.66076 1.66995 1.68388 1.68446 1.69444 1.70474 1.71249 1.71498 1.73101 1.74112 1.74506 1.74853 1.75752 1.76100 1.77684 1.79514 1.80679 1.81698 1.82294 1.83103 1.84716 1.86260 1.87706 1.88172 1.89236 1.90012 1.91439 1.91974 1.92509 1.94330 1.94776 1.95217 1.96697 1.98915 2.00112 2.01106 2.01859 2.02343 2.06264 2.07197 2.08037 2.10733 2.11351 2.13305 2.15265 2.16393 2.18290 2.19719 2.20034 2.24309 2.25050 2.28761 2.31722 2.34424 2.36019 2.41102 2.42428 2.43134 2.44798 2.47103 2.49940 2.51317 2.51783 2.52959 2.53838 2.55076 2.55752 2.58304 2.60178 2.61183 2.62937 2.64523 2.66464 2.68144 2.69320 2.71880 2.72720 2.73626 2.75106 2.76477 2.77893 2.78911 2.79357 2.81210 2.81541 2.82282 2.83207 2.83764 2.86079 2.86761 2.87710 2.88698 2.90219 2.92393 2.93116 2.93415 2.94521 2.95958 2.96959 2.97854 2.99073 3.01475 3.03200 3.06848 3.08802 3.10051 3.13674 3.17751 3.21374 3.22815 3.24793 3.27947 3.34879 3.36343 3.37036 3.38267 3.40514 3.45359 3.47788 3.50581 3.50910 3.55163 3.63070 3.64506 3.69652 3.72409 3.79028 3.79462 3.80083 3.81574 3.82715 3.86248 3.94952 3.99076 4.00597 4.01630 4.04274 4.05869 4.19187 4.27541 4.29275 4.82912 4.90692 5.03624 5.06644 5.07335 5.08681 5.10405 5.12240 5.20232 5.23514 5.29024 5.45775 5.49830 5.76717 5.83990 7.14779 7.92893 7.97503 13.94069 13.96069 14.02758 17.34466 17.34765 17.35921 17.44701 17.47472 17.50875 23.60010 23.84920 23.88613 23.89086 23.91365 23.93433 23.95379 23.96049 24.06885 24.08581 24.17263 35.53378 49.88866 49.90723 50.01298 50.07951 163.27382 189.12048 189.17064 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 0.295135 -0.308253 -0.252000 -0.356615 -0.298729 -0.136273 -0.055841 0.308186 0.680088 0.863290 -0.227479 -0.344641 -0.618608 -0.439394 -0.605890 -0.141397 -0.091529 -0.331839 -0.372764 0.259160 0.278247 0.174975 0.175002 0.177537 0.177410 0.202694 0.194456 0.208105 0.200776 0.196823 0.189367 -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 0.295135 -0.308253 -0.252000 -0.356615 -0.298729 -0.136273 -0.055841 0.308186 0.680088 0.863290 -0.227479 -0.344641 -0.081202 -0.264418 -0.430888 0.036141 0.085882 0.273416 0.214201 0.00000 3.25308920e+00 -1.61120361e+00 5.35733205e-02 3.21785980e+02 -1.30033174e+01 3.00630404e+02 2.35377909e+01 1.25731928e+01 2.52218495e+02 -8.8547 -2.5740 -0.0013 0.0021 0.0026 12.7998 28.4399 43.6892 50.7061 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 28.1561 43.4276 50.6536 68.1855 91.4207 100.2194 108.2322 122.3051 138.0483 147.0088 155.5533 164.8683 191.0500 195.9935 222.9175 246.3279 280.2587 290.4512 324.6838 338.0868 357.4690 384.9340 411.6969 416.2683 463.7099 498.6818 524.7207 539.0280 608.4272 620.7927 645.3111 677.3558 706.4674 722.4648 730.1461 759.2326 781.2753 796.9335 804.8620 840.9112 910.9157 922.6597 987.6878 988.7984 1006.6866 1021.0336 1031.7570 1037.5319 1085.1772 1105.6677 1163.2542 1170.1515 1181.8839 1188.0400 1188.7014 1189.2687 1216.2309 1306.1917 1310.5343 1334.3476 1383.3685 1399.4367 1455.3001 1469.0824 1471.0685 1477.4740 1479.4612 1481.1891 1486.7659 1490.7935 1492.6941 1643.5998 1644.7776 1724.1836 1798.8092 3040.3411 3048.7772 3098.4681 3120.8429 3133.2320 3153.6922 3160.0125 3170.7434 3179.5880 3190.3727 3199.5117 3203.5909 5.3315 5.1886 4.4196 2.8230 4.0784 3.9088 1.6710 2.3203 3.9698 4.0427 2.4911 3.8182 4.6591 4.4388 7.3701 4.7881 6.4788 2.8701 10.1699 7.7624 10.9844 7.6771 3.1756 6.7727 4.7014 10.1497 7.1785 7.3276 11.9079 14.1263 7.0825 4.9537 5.3250 5.6389 2.5590 7.3488 9.1539 4.5647 2.3271 2.6545 1.3765 3.6210 6.3036 1.4418 11.7448 1.3348 10.4768 2.0076 2.4538 2.3337 1.2534 1.2611 1.1370 1.3305 2.0371 1.3447 4.0746 1.4226 1.5233 1.4432 5.2882 4.2293 1.1308 1.1291 1.1222 1.0462 1.0454 1.0473 1.0480 2.5764 2.4555 6.9976 7.2757 12.7908 12.4894 1.0306 1.0299 1.0597 1.1082 1.1077 1.1061 1.1075 1.1087 1.0882 1.0910 1.0947 1.0976 0.0025 0.0058 0.0067 0.0077 0.0201 0.0231 0.0115 0.0204 0.0446 0.0515 0.0355 0.0611 0.1002 0.1005 0.2158 0.1712 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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:-1.8529,-1.7892,.1004;-3.3728,.0766,-2.2613;-2.1677,.1251,-.729;1.4614,-2.7534,.3138;.1869,1.3151,2.0136;-.7067,.7662,-1.005;-2.6029,.9718,.562;.5142,-.8604,1.2571;2.6066,-.5953,.3239;2.2106,.6436,.8295;1.5229,-1.5736,.5909;.8671,.4922,1.4417;-.7734,-1.4064,1.5796;3.8217,-.7625,-.3179;3.0136,1.7649,.7124;4.6399,.3664,-.4455;4.2427,1.6084,.0602;.1085,.3761,-2.1379;-2.6693,2.4256,.5446;-.6656,-2.3733,2.0708;-1.296,-.7112,2.2316;4.123,-1.7268,-.7093;2.6997,2.7244,1.1057;5.5974,.278,-.9457;4.8978,2.464,-.0566;.3199,-.6953,-2.105;1.0341,.9399,-2.0416;-.3938,.6337,-3.0719;-3.3889,2.7605,-.2053;-1.682,2.8427,.3459;-3.0056,2.7122,1.5389; 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 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22576099999986 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:-1.8529,-1.7892,.1004;-3.3728,.0766,-2.2613;-2.1677,.1251,-.729;1.4614,-2.7534,.3138;.1869,1.3151,2.0136;-.7067,.7662,-1.005;-2.6029,.9718,.562;.5142,-.8604,1.2571;2.6066,-.5953,.3239;2.2106,.6436,.8295;1.5229,-1.5736,.5909;.8671,.4922,1.4417;-.7734,-1.4064,1.5796;3.8217,-.7625,-.3179;3.0136,1.7649,.7124;4.6399,.3664,-.4455;4.2427,1.6084,.0602;.1085,.3761,-2.1379;-2.6693,2.4256,.5446;-.6656,-2.3733,2.0708;-1.296,-.7112,2.2316;4.123,-1.7268,-.7093;2.6997,2.7244,1.1057;5.5974,.278,-.9457;4.8978,2.464,-.0566;.3199,-.6953,-2.105;1.0341,.9399,-2.0416;-.3938,.6337,-3.0719;-3.3889,2.7605,-.2053;-1.682,2.8427,.3459;-3.0056,2.7122,1.5389; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/octanol/CONF21/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Phosmet CONF21 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 1987.4048564945 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 -0.0403206962 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.371780 0.000000 2.109882 1.950080 0.000000 3.458293 6.165237 4.748012 0.000000 4.178235 5.699128 3.805453 4.589799 0.000000 3.010921 3.026953 1.619154 4.339042 3.195531 0.000000 2.898087 3.060238 1.604005 5.518828 3.163508 2.468454 0.000000 2.793591 5.326006 3.479694 2.317445 2.326354 3.041890 3.681928 0.000000 4.621934 6.548889 4.941748 2.443165 3.515639 3.820591 5.445282 2.306300 0.000000 4.791899 6.406982 4.676207 3.516683 2.438951 3.448290 4.832083 2.307025 1.395475 0.000000 3.418077 5.901407 4.271775 1.213528 3.486141 3.604472 4.847893 1.403514 1.484129 2.333594 0.000000 3.795094 5.644656 3.749198 3.487059 1.211152 2.921970 3.611776 1.410010 2.336223 1.484112 2.328387 0.000000 1.870845 4.869163 3.101443 2.900135 2.918305 3.377008 3.168354 1.435275 3.695744 3.697152 2.505636 2.512943 0.000000 5.781846 7.499442 6.068675 3.151804 4.792060 4.828502 6.712434 3.664588 1.384286 2.426746 2.601555 3.660560 5.012899 0.000000 6.057170 7.244295 5.622447 4.794144 3.144198 4.217469 5.674198 3.665465 2.426386 1.384162 3.658206 2.599794 5.014987 2.846448 0.000000 6.863023 8.221018 6.817736 4.518059 5.174624 5.390591 7.337543 4.628696 2.377230 2.757531 3.814875 4.220320 6.045406 1.400055 2.437516 0.000000 6.978617 8.107511 6.626851 5.179301 4.511233 5.132219 6.893366 4.629065 2.757264 2.377359 4.219412 3.814233 6.046275 2.437452 1.400150 1.398600 0.000000 3.680443 3.496357 2.688676 4.199485 4.257114 1.449204 3.872442 3.635895 3.639319 3.646393 3.639864 3.660966 4.216008 4.289130 4.300326 4.837172 4.841680 0.000000 4.316082 3.726401 2.676921 6.628599 3.398365 3.001171 1.455390 4.630345 6.083553 5.202911 5.793979 4.129040 4.398817 7.282895 5.723642 7.658027 6.976960 4.371809 0.000000 2.373447 5.665485 4.041878 2.784827 3.786011 4.395216 4.149622 2.083987 4.113376 4.349114 2.760243 3.310021 1.089875 5.332519 5.701444 6.479630 6.632253 5.086397 5.419707 0.000000 2.452405 5.011939 3.197487 3.930857 2.520313 3.606233 2.707022 2.061259 4.345427 4.012154 3.373662 2.598310 1.086974 5.717758 5.197263 6.600201 6.385270 4.716689 3.817192 1.784915 0.000000 6.030832 7.864410 6.557644 3.030669 5.670995 5.443167 7.357742 4.200060 2.155740 3.412316 2.911102 4.489039 5.414414 1.083462 3.929896 2.172141 3.424882 4.751835 8.059184 5.574683 6.248644 0.000000 6.489242 7.431298 5.814995 5.671633 3.020788 4.460194 5.611174 4.201186 3.411821 2.155308 4.485822 2.907571 5.417591 3.929858 1.083425 3.425014 2.172362 4.769749 5.406574 6.184126 5.388577 5.013294 0.000000 7.802245 9.068465 7.769624 5.280418 6.253597 6.323237 8.366589 5.655712 3.364482 3.841322 4.731942 5.302962 7.056988 2.151764 3.411246 1.083933 2.148794 5.617793 8.670214 7.440013 7.654600 2.499792 4.311616 0.000000 7.980347 8.886140 7.472807 6.258371 5.272444 5.932255 7.672635 5.656183 3.841031 3.364505 5.301953 4.730623 7.058212 3.411184 2.151790 2.148833 1.083911 5.623918 7.591058 7.673060 7.326676 4.311451 2.500051 2.461399 0.000000 3.283489 3.775788 2.958776 3.374862 4.584927 2.097508 4.293519 3.371705 3.337367 3.738756 3.080012 3.779973 3.908538 3.931962 4.609316 4.747968 5.038123 1.092526 5.069071 4.606900 4.627818 4.180397 5.259864 5.490283 5.927328 0.000000 4.513419 4.496093 3.555039 4.401282 4.159749 2.033505 4.472980 3.793765 3.228769 3.116935 3.672417 3.515918 4.678126 3.693178 3.490499 3.984736 3.893510 1.088077 4.755170 5.547764 5.139597 4.292740 3.983053 4.739501 4.603369 1.785418 0.000000 4.250073 3.137272 2.982431 5.135922 5.163736 2.094720 4.266132 4.668746 4.695098 4.690851 4.686388 4.688563 5.093379 5.225296 5.216400 5.683953 5.679513 1.091307 4.633446 5.963479 5.545246 5.617422 5.603017 6.367228 6.359441 1.791771 1.787213 0.000000 4.811749 3.380991 2.951443 7.361957 4.449570 3.436760 2.099028 5.521203 6.891087 6.075058 6.598789 5.096190 5.233509 8.025964 6.544071 8.381578 7.722583 4.653183 1.091932 6.241214 4.729798 8.764628 6.228272 9.352275 8.293304 5.413531 5.123469 4.659620 0.000000 4.641634 4.160300 2.962557 6.418654 2.933894 2.662371 2.096481 4.400768 5.496578 4.496922 5.462165 3.636431 4.516929 6.612730 4.831592 6.835541 6.058586 3.931828 1.090146 5.587083 4.041689 7.462706 4.448688 7.825338 6.602929 4.746738 4.086348 4.268596 1.795565 0.000000 4.864245 4.639252 3.540939 7.164347 3.516978 3.942497 2.036044 5.023131 6.626633 5.656059 6.306645 4.464934 4.684776 7.882408 6.149060 8.239787 7.479434 5.354775 1.087986 5.623242 3.888710 8.693439 5.721773 9.279583 8.066637 5.995595 5.681585 5.692235 1.786411 1.786698 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:-1.8069,1.8092,-.358;-3.7093,-.1609,1.6089;-2.2562,-.1416,.3085;1.4918,2.7622,.055;.5418,-1.21,-2.0392;-.8637,-.8044,.8019;-2.4585,-.9212,-1.0786;.7275,.9236,-1.1307;2.6266,.6002,.1372;2.3275,-.6099,-.49;1.6034,1.597,-.2652;1.1104,-.4204,-1.3179;-.4859,1.4927,-1.6444;3.7113,.7281,.9876;3.1007,-1.7406,-.2909;4.4977,-.4107,1.1994;4.1974,-1.6239,.5716;-.2587,-.4755,2.077;-2.5234,-2.3736,-1.145;-.2968,2.4819,-2.0611;-.8857,.8336,-2.4108;3.9378,1.6702,1.4725;2.8622,-2.6777,-.7797;5.3536,-.3528,1.862;4.8244,-2.4882,.758;-.0474,.5949,2.1342;.671,-1.0395,2.1151;-.9149,-.7755,2.8958;-3.3614,-2.7405,-.5488;-1.5845,-2.8061,-.7987;-2.6812,-2.609,-2.1954; 0.5311587 0.2134216 0.2008533 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= 1.65D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 4.45D-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= 532 531 532 532 532 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1920.22288320234 -1920.22288320 1 1.915458428302e+03 -8.508525144134e+03 2.685478134330e+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. PT299.900S Fri Feb 2 14:56:56 2024 -88.87066 -88.81788 -77.19851 -19.16758 -19.16629 -19.13880 -19.13796 -14.38247 -10.31381 -10.31318 -10.25758 -10.22679 -10.22533 -10.20843 -10.20787 -10.20272 -10.20270 -10.19889 -10.19836 -7.95729 -7.90571 -6.68064 -5.92108 -5.91728 -5.91116 -5.87007 -5.86251 -5.86216 -4.84290 -4.84228 -4.84073 -1.09547 -1.08842 -1.07659 -1.04566 -0.98433 -0.89244 -0.82653 -0.79055 -0.78049 -0.75302 -0.71075 -0.70622 -0.69507 -0.68627 -0.63418 -0.62684 -0.58212 -0.56964 -0.53271 -0.52494 -0.52220 -0.50702 -0.50222 -0.48951 -0.47808 -0.46909 -0.46534 -0.46101 -0.45636 -0.45174 -0.44825 -0.44317 -0.43852 -0.42001 -0.40214 -0.38914 -0.38637 -0.37948 -0.37797 -0.35664 -0.35370 -0.32928 -0.31861 -0.31302 -0.30469 -0.29381 -0.28417 -0.28184 -0.27559 -0.25733 -0.25123 -0.09769 -0.05548 -0.01974 -0.01105 0.00064 0.00831 0.01098 0.01299 0.02044 0.02083 0.02764 0.03236 0.03527 0.04019 0.04539 0.04757 0.05089 0.05673 0.05892 0.06360 0.06386 0.06861 0.07780 0.08003 0.08157 0.08425 0.08521 0.09189 0.09793 0.10061 0.10076 0.11095 0.11144 0.11530 0.12233 0.12509 0.12813 0.12897 0.13503 0.13674 0.14044 0.14425 0.14544 0.14995 0.15275 0.15621 0.16046 0.16334 0.16703 0.17144 0.17263 0.17799 0.18091 0.18215 0.18770 0.19094 0.19385 0.19529 0.19848 0.20250 0.20588 0.20983 0.21115 0.21941 0.22212 0.22556 0.22746 0.23299 0.23483 0.23604 0.24008 0.24213 0.25240 0.25452 0.25606 0.25779 0.26393 0.26711 0.27101 0.27696 0.27962 0.28396 0.28508 0.28795 0.29044 0.29495 0.29664 0.29964 0.30497 0.30870 0.31755 0.32179 0.32317 0.32699 0.33050 0.33494 0.34342 0.34785 0.34942 0.35406 0.35737 0.36276 0.36639 0.37045 0.37584 0.37959 0.38436 0.39311 0.39965 0.40159 0.41204 0.42464 0.43147 0.43619 0.44359 0.46533 0.46735 0.47364 0.48703 0.49193 0.50443 0.50996 0.52555 0.53260 0.54223 0.54467 0.55159 0.55911 0.56613 0.57166 0.57474 0.59193 0.60023 0.60319 0.60647 0.62300 0.63166 0.63770 0.64238 0.64794 0.65065 0.66296 0.66798 0.67001 0.67693 0.68541 0.69335 0.69924 0.70428 0.70794 0.71829 0.71993 0.72639 0.73473 0.73689 0.74176 0.75623 0.76133 0.77534 0.78736 0.79397 0.80380 0.81699 0.81837 0.82380 0.83292 0.83911 0.84558 0.84750 0.85009 0.85513 0.86516 0.88318 0.88903 0.90108 0.90891 0.91620 0.92563 0.93000 0.93917 0.94963 0.95676 0.96462 0.97323 0.98671 0.98736 1.00762 1.01449 1.02171 1.02946 1.03127 1.05332 1.05888 1.07109 1.08400 1.08816 1.09474 1.10476 1.10875 1.12506 1.12846 1.13443 1.15128 1.16120 1.16592 1.19031 1.20092 1.21315 1.22614 1.23716 1.25336 1.26061 1.26679 1.28043 1.28560 1.29634 1.30853 1.31350 1.33431 1.34543 1.37715 1.41488 1.42473 1.44161 1.44981 1.47495 1.47573 1.50055 1.50286 1.51515 1.52368 1.54903 1.55540 1.56006 1.56583 1.57295 1.58239 1.59814 1.60294 1.61496 1.62594 1.62979 1.63227 1.65514 1.66076 1.66995 1.68388 1.68446 1.69444 1.70474 1.71249 1.71498 1.73101 1.74112 1.74506 1.74853 1.75752 1.76100 1.77684 1.79514 1.80679 1.81698 1.82294 1.83103 1.84716 1.86260 1.87706 1.88172 1.89236 1.90012 1.91439 1.91974 1.92509 1.94330 1.94776 1.95217 1.96697 1.98915 2.00112 2.01106 2.01859 2.02343 2.06264 2.07197 2.08037 2.10733 2.11351 2.13305 2.15265 2.16393 2.18290 2.19719 2.20034 2.24309 2.25050 2.28761 2.31722 2.34424 2.36019 2.41102 2.42428 2.43134 2.44798 2.47103 2.49940 2.51317 2.51783 2.52959 2.53838 2.55076 2.55752 2.58304 2.60178 2.61183 2.62937 2.64523 2.66464 2.68144 2.69320 2.71880 2.72720 2.73626 2.75106 2.76477 2.77893 2.78911 2.79357 2.81210 2.81541 2.82282 2.83207 2.83764 2.86079 2.86761 2.87710 2.88698 2.90219 2.92393 2.93116 2.93415 2.94521 2.95958 2.96959 2.97854 2.99073 3.01475 3.03200 3.06848 3.08802 3.10051 3.13674 3.17751 3.21374 3.22815 3.24793 3.27947 3.34879 3.36343 3.37036 3.38267 3.40514 3.45359 3.47788 3.50581 3.50910 3.55163 3.63070 3.64506 3.69652 3.72409 3.79028 3.79462 3.80083 3.81574 3.82715 3.86248 3.94952 3.99076 4.00597 4.01630 4.04274 4.05869 4.19187 4.27541 4.29275 4.82912 4.90692 5.03624 5.06644 5.07335 5.08681 5.10405 5.12240 5.20232 5.23514 5.29024 5.45775 5.49830 5.76717 5.83990 7.14779 7.92893 7.97503 13.94069 13.96069 14.02758 17.34466 17.34765 17.35921 17.44701 17.47472 17.50875 23.60010 23.84920 23.88613 23.89086 23.91365 23.93433 23.95379 23.96049 24.06885 24.08581 24.17263 35.53378 49.88866 49.90723 50.01298 50.07951 163.27382 189.12048 189.17064 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 0.295135 -0.308253 -0.252000 -0.356615 -0.298729 -0.136273 -0.055841 0.308186 0.680088 0.863290 -0.227479 -0.344641 -0.618608 -0.439394 -0.605890 -0.141397 -0.091529 -0.331839 -0.372764 0.259160 0.278247 0.174975 0.175002 0.177537 0.177410 0.202694 0.194456 0.208105 0.200776 0.196823 0.189367 0.00000 8.2685 -4.0953 0.1362 9.2281 -130.4987 -133.8404 -130.3476 -2.7439 16.4651 -5.9155 1.0636 -2.2782 1.2146 -2.7439 16.4651 -5.9155 173.2508 -68.3069 -3.9519 -10.0765 -51.1193 4.2154 13.7406 14.3372 -19.6154 -9.0238 -5117.6032 -1576.2589 -1181.5325 -37.6319 333.3201 -33.5454 -0.3603 70.8786 -28.8448 -1034.1367 -1065.5517 -436.7967 28.2651 47.2666 31.0028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF21 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1920.2228832 RMSD=3.659e-09 Dipole=3.2228904,1.6145558,0.4331562 Quadrupole=5.0132088,-2.1145436,-2.8986651,2.1608323,-11.6674431,-3.9635211 PG=C01 [X(C11H12N1O4P1S2)] 0 -1.852896605 -1.7892356732 0.1003702476 0 -3.3728491992 0.0765614149 -2.2612920787 0 -2.1676703663 0.1251074373 -0.7289735503 0 1.4613951264 -2.7534394013 0.3138445037 0 0.1868560415 1.3150533645 2.0135994933 0 -0.7066620028 0.7661546581 -1.004968391 0 -2.602895395 0.9718043046 0.561962304 0 0.5142411958 -0.8603644908 1.2570935346 0 2.606572685 -0.5953102026 0.3238661706 0 2.2105986307 0.6435964865 0.82950019 0 1.5229122195 -1.5735716485 0.5909327346 0 0.8671252421 0.4922372053 1.4416760183 0 -0.7733527059 -1.4063672295 1.579578498 0 3.8216562151 -0.7624779501 -0.3179083309 0 3.0135842708 1.7649345166 0.7123704386 0 4.6398952216 0.3663959196 -0.445510816 0 4.2426525076 1.6083768642 0.0602189168 0 0.1084681184 0.3761033609 -2.1379362035 0 -2.6693289606 2.4255740262 0.5446419725 0 -0.6655822175 -2.3733017666 2.0707514952 0 -1.295995265 -0.711181233 2.2315550945 0 4.1230168074 -1.726800863 -0.7092564178 0 2.6997433221 2.7244130633 1.1057093574 0 5.5974248204 0.2779823139 -0.945742433 0 4.8977812257 2.4639549301 -0.0566361394 0 0.3199035973 -0.6952602952 -2.1049550791 0 1.0341130598 0.9398577867 -2.0416313025 0 -0.3937643111 0.6336688979 -3.0719450439 0 -3.3888856984 2.7605165775 -0.205270029 0 -1.681974089 2.8427493506 0.3458600943 0 -3.0055967214 2.7121956424 1.5388680433 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 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22576099999986 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:-1.8529,-1.7892,.1004;-3.3728,.0766,-2.2613;-2.1677,.1251,-.729;1.4614,-2.7534,.3138;.1869,1.3151,2.0136;-.7067,.7662,-1.005;-2.6029,.9718,.562;.5142,-.8604,1.2571;2.6066,-.5953,.3239;2.2106,.6436,.8295;1.5229,-1.5736,.5909;.8671,.4922,1.4417;-.7734,-1.4064,1.5796;3.8217,-.7625,-.3179;3.0136,1.7649,.7124;4.6399,.3664,-.4455;4.2427,1.6084,.0602;.1085,.3761,-2.1379;-2.6693,2.4256,.5446;-.6656,-2.3733,2.0708;-1.296,-.7112,2.2316;4.123,-1.7268,-.7093;2.6997,2.7244,1.1057;5.5974,.278,-.9457;4.8978,2.464,-.0566;.3199,-.6953,-2.105;1.0341,.9399,-2.0416;-.3938,.6337,-3.0719;-3.3889,2.7605,-.2053;-1.682,2.8427,.3459;-3.0056,2.7122,1.5389; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/octanol/CONF21/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Phosmet CONF21 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 1987.4048564945 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 -0.0403206962 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.371780 0.000000 2.109882 1.950080 0.000000 3.458293 6.165237 4.748012 0.000000 4.178235 5.699128 3.805453 4.589799 0.000000 3.010921 3.026953 1.619154 4.339042 3.195531 0.000000 2.898087 3.060238 1.604005 5.518828 3.163508 2.468454 0.000000 2.793591 5.326006 3.479694 2.317445 2.326354 3.041890 3.681928 0.000000 4.621934 6.548889 4.941748 2.443165 3.515639 3.820591 5.445282 2.306300 0.000000 4.791899 6.406982 4.676207 3.516683 2.438951 3.448290 4.832083 2.307025 1.395475 0.000000 3.418077 5.901407 4.271775 1.213528 3.486141 3.604472 4.847893 1.403514 1.484129 2.333594 0.000000 3.795094 5.644656 3.749198 3.487059 1.211152 2.921970 3.611776 1.410010 2.336223 1.484112 2.328387 0.000000 1.870845 4.869163 3.101443 2.900135 2.918305 3.377008 3.168354 1.435275 3.695744 3.697152 2.505636 2.512943 0.000000 5.781846 7.499442 6.068675 3.151804 4.792060 4.828502 6.712434 3.664588 1.384286 2.426746 2.601555 3.660560 5.012899 0.000000 6.057170 7.244295 5.622447 4.794144 3.144198 4.217469 5.674198 3.665465 2.426386 1.384162 3.658206 2.599794 5.014987 2.846448 0.000000 6.863023 8.221018 6.817736 4.518059 5.174624 5.390591 7.337543 4.628696 2.377230 2.757531 3.814875 4.220320 6.045406 1.400055 2.437516 0.000000 6.978617 8.107511 6.626851 5.179301 4.511233 5.132219 6.893366 4.629065 2.757264 2.377359 4.219412 3.814233 6.046275 2.437452 1.400150 1.398600 0.000000 3.680443 3.496357 2.688676 4.199485 4.257114 1.449204 3.872442 3.635895 3.639319 3.646393 3.639864 3.660966 4.216008 4.289130 4.300326 4.837172 4.841680 0.000000 4.316082 3.726401 2.676921 6.628599 3.398365 3.001171 1.455390 4.630345 6.083553 5.202911 5.793979 4.129040 4.398817 7.282895 5.723642 7.658027 6.976960 4.371809 0.000000 2.373447 5.665485 4.041878 2.784827 3.786011 4.395216 4.149622 2.083987 4.113376 4.349114 2.760243 3.310021 1.089875 5.332519 5.701444 6.479630 6.632253 5.086397 5.419707 0.000000 2.452405 5.011939 3.197487 3.930857 2.520313 3.606233 2.707022 2.061259 4.345427 4.012154 3.373662 2.598310 1.086974 5.717758 5.197263 6.600201 6.385270 4.716689 3.817192 1.784915 0.000000 6.030832 7.864410 6.557644 3.030669 5.670995 5.443167 7.357742 4.200060 2.155740 3.412316 2.911102 4.489039 5.414414 1.083462 3.929896 2.172141 3.424882 4.751835 8.059184 5.574683 6.248644 0.000000 6.489242 7.431298 5.814995 5.671633 3.020788 4.460194 5.611174 4.201186 3.411821 2.155308 4.485822 2.907571 5.417591 3.929858 1.083425 3.425014 2.172362 4.769749 5.406574 6.184126 5.388577 5.013294 0.000000 7.802245 9.068465 7.769624 5.280418 6.253597 6.323237 8.366589 5.655712 3.364482 3.841322 4.731942 5.302962 7.056988 2.151764 3.411246 1.083933 2.148794 5.617793 8.670214 7.440013 7.654600 2.499792 4.311616 0.000000 7.980347 8.886140 7.472807 6.258371 5.272444 5.932255 7.672635 5.656183 3.841031 3.364505 5.301953 4.730623 7.058212 3.411184 2.151790 2.148833 1.083911 5.623918 7.591058 7.673060 7.326676 4.311451 2.500051 2.461399 0.000000 3.283489 3.775788 2.958776 3.374862 4.584927 2.097508 4.293519 3.371705 3.337367 3.738756 3.080012 3.779973 3.908538 3.931962 4.609316 4.747968 5.038123 1.092526 5.069071 4.606900 4.627818 4.180397 5.259864 5.490283 5.927328 0.000000 4.513419 4.496093 3.555039 4.401282 4.159749 2.033505 4.472980 3.793765 3.228769 3.116935 3.672417 3.515918 4.678126 3.693178 3.490499 3.984736 3.893510 1.088077 4.755170 5.547764 5.139597 4.292740 3.983053 4.739501 4.603369 1.785418 0.000000 4.250073 3.137272 2.982431 5.135922 5.163736 2.094720 4.266132 4.668746 4.695098 4.690851 4.686388 4.688563 5.093379 5.225296 5.216400 5.683953 5.679513 1.091307 4.633446 5.963479 5.545246 5.617422 5.603017 6.367228 6.359441 1.791771 1.787213 0.000000 4.811749 3.380991 2.951443 7.361957 4.449570 3.436760 2.099028 5.521203 6.891087 6.075058 6.598789 5.096190 5.233509 8.025964 6.544071 8.381578 7.722583 4.653183 1.091932 6.241214 4.729798 8.764628 6.228272 9.352275 8.293304 5.413531 5.123469 4.659620 0.000000 4.641634 4.160300 2.962557 6.418654 2.933894 2.662371 2.096481 4.400768 5.496578 4.496922 5.462165 3.636431 4.516929 6.612730 4.831592 6.835541 6.058586 3.931828 1.090146 5.587083 4.041689 7.462706 4.448688 7.825338 6.602929 4.746738 4.086348 4.268596 1.795565 0.000000 4.864245 4.639252 3.540939 7.164347 3.516978 3.942497 2.036044 5.023131 6.626633 5.656059 6.306645 4.464934 4.684776 7.882408 6.149060 8.239787 7.479434 5.354775 1.087986 5.623242 3.888710 8.693439 5.721773 9.279583 8.066637 5.995595 5.681585 5.692235 1.786411 1.786698 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:-1.8069,1.8092,-.358;-3.7093,-.1609,1.6089;-2.2562,-.1416,.3085;1.4918,2.7622,.055;.5418,-1.21,-2.0392;-.8637,-.8044,.8019;-2.4585,-.9212,-1.0786;.7275,.9236,-1.1307;2.6266,.6002,.1372;2.3275,-.6099,-.49;1.6034,1.597,-.2652;1.1104,-.4204,-1.3179;-.4859,1.4927,-1.6444;3.7113,.7281,.9876;3.1007,-1.7406,-.2909;4.4977,-.4107,1.1994;4.1974,-1.6239,.5716;-.2587,-.4755,2.077;-2.5234,-2.3736,-1.145;-.2968,2.4819,-2.0611;-.8857,.8336,-2.4108;3.9378,1.6702,1.4725;2.8622,-2.6777,-.7797;5.3536,-.3528,1.862;4.8244,-2.4882,.758;-.0474,.5949,2.1342;.671,-1.0395,2.1151;-.9149,-.7755,2.8958;-3.3614,-2.7405,-.5488;-1.5845,-2.8061,-.7987;-2.6812,-2.609,-2.1954; 0.5311587 0.2134216 0.2008533 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= 1.65D-06 NBF= 514 NBsUse= 513 1.00D-06 EigRej= 4.45D-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= 532 531 532 532 532 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1920.22288320234 -1920.22288320 1 1.915458428302e+03 -8.508525144134e+03 2.685478134330e+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 3.6218 342.33 0.0011 0.000 80 83 0.13851 82 83 0.68886 -1920.08978618 2 Singlet-A 3.8101 325.41 0.0004 0.000 79 83 0.10463 80 83 -0.15703 81 83 0.67336 3 Singlet-A 4.0198 308.43 0.0004 0.000 77 83 0.63049 79 83 0.24013 80 83 0.13681 4 Singlet-A 4.0782 304.01 0.0054 0.000 79 83 -0.17568 80 83 0.63014 81 83 0.19211 82 83 -0.10965 5 Singlet-A 4.3036 288.10 0.0148 0.000 74 83 -0.15497 75 83 -0.10300 76 83 0.10446 77 83 -0.26898 79 83 0.57478 80 83 0.15193 6 Singlet-A 4.3536 284.78 0.0683 0.000 78 83 0.64105 79 83 -0.10090 79 84 0.10109 80 84 -0.18576 7 Singlet-A 4.7264 262.32 0.0037 0.000 74 83 0.49699 75 83 0.35983 76 83 -0.15987 77 84 0.13250 78 83 0.11711 79 83 0.19661 8 Singlet-A 4.8046 258.05 0.0337 0.000 82 84 0.68426 82 86 0.10251 9 Singlet-A 5.0134 247.30 0.0901 0.000 81 84 0.69471 10 Singlet-A 5.1998 238.44 0.0465 0.000 74 83 -0.28325 75 83 0.54506 76 83 0.30061 82 85 -0.12892 PT10175.500S Fri Feb 2 15:27:02 2024 -88.87066 -88.81788 -77.19851 -19.16758 -19.16629 -19.13880 -19.13796 -14.38247 -10.31381 -10.31318 -10.25758 -10.22679 -10.22533 -10.20843 -10.20787 -10.20272 -10.20270 -10.19889 -10.19836 -7.95729 -7.90571 -6.68064 -5.92108 -5.91728 -5.91116 -5.87007 -5.86251 -5.86216 -4.84290 -4.84228 -4.84073 -1.09547 -1.08842 -1.07659 -1.04566 -0.98433 -0.89244 -0.82653 -0.79055 -0.78049 -0.75302 -0.71075 -0.70622 -0.69507 -0.68627 -0.63418 -0.62684 -0.58212 -0.56964 -0.53271 -0.52494 -0.52220 -0.50702 -0.50222 -0.48951 -0.47808 -0.46909 -0.46534 -0.46101 -0.45636 -0.45174 -0.44825 -0.44317 -0.43852 -0.42001 -0.40214 -0.38914 -0.38637 -0.37948 -0.37797 -0.35664 -0.35370 -0.32928 -0.31861 -0.31302 -0.30469 -0.29381 -0.28417 -0.28184 -0.27559 -0.25733 -0.25123 -0.09769 -0.05548 -0.01974 -0.01105 0.00064 0.00831 0.01098 0.01299 0.02044 0.02083 0.02764 0.03236 0.03527 0.04019 0.04539 0.04757 0.05089 0.05673 0.05892 0.06360 0.06386 0.06861 0.07780 0.08003 0.08157 0.08425 0.08521 0.09189 0.09793 0.10061 0.10076 0.11095 0.11144 0.11530 0.12233 0.12509 0.12813 0.12897 0.13503 0.13674 0.14044 0.14425 0.14544 0.14995 0.15275 0.15621 0.16046 0.16334 0.16703 0.17144 0.17263 0.17799 0.18091 0.18215 0.18770 0.19094 0.19385 0.19529 0.19848 0.20250 0.20588 0.20983 0.21115 0.21941 0.22212 0.22556 0.22746 0.23299 0.23483 0.23604 0.24008 0.24213 0.25240 0.25452 0.25606 0.25779 0.26393 0.26711 0.27101 0.27696 0.27962 0.28396 0.28508 0.28795 0.29044 0.29495 0.29664 0.29964 0.30497 0.30870 0.31755 0.32179 0.32317 0.32699 0.33050 0.33494 0.34342 0.34785 0.34942 0.35406 0.35737 0.36276 0.36639 0.37045 0.37584 0.37959 0.38436 0.39311 0.39965 0.40159 0.41204 0.42464 0.43147 0.43619 0.44359 0.46533 0.46735 0.47364 0.48703 0.49193 0.50443 0.50996 0.52555 0.53260 0.54223 0.54467 0.55159 0.55911 0.56613 0.57166 0.57474 0.59193 0.60023 0.60319 0.60647 0.62300 0.63166 0.63770 0.64238 0.64794 0.65065 0.66296 0.66798 0.67001 0.67693 0.68541 0.69335 0.69924 0.70428 0.70794 0.71829 0.71993 0.72639 0.73473 0.73689 0.74176 0.75623 0.76133 0.77534 0.78736 0.79397 0.80380 0.81699 0.81837 0.82380 0.83292 0.83911 0.84558 0.84750 0.85009 0.85513 0.86516 0.88318 0.88903 0.90108 0.90891 0.91620 0.92563 0.93000 0.93917 0.94963 0.95676 0.96462 0.97323 0.98671 0.98736 1.00762 1.01449 1.02171 1.02946 1.03127 1.05332 1.05888 1.07109 1.08400 1.08816 1.09474 1.10476 1.10875 1.12506 1.12846 1.13443 1.15128 1.16120 1.16592 1.19031 1.20092 1.21315 1.22614 1.23716 1.25336 1.26061 1.26679 1.28043 1.28560 1.29634 1.30853 1.31350 1.33431 1.34543 1.37715 1.41488 1.42473 1.44161 1.44981 1.47495 1.47573 1.50055 1.50286 1.51515 1.52368 1.54903 1.55540 1.56006 1.56583 1.57295 1.58239 1.59814 1.60294 1.61496 1.62594 1.62979 1.63227 1.65514 1.66076 1.66995 1.68388 1.68446 1.69444 1.70474 1.71249 1.71498 1.73101 1.74112 1.74506 1.74853 1.75752 1.76100 1.77684 1.79514 1.80679 1.81698 1.82294 1.83103 1.84716 1.86260 1.87706 1.88172 1.89236 1.90012 1.91439 1.91974 1.92509 1.94330 1.94776 1.95217 1.96697 1.98915 2.00112 2.01106 2.01859 2.02343 2.06264 2.07197 2.08037 2.10733 2.11351 2.13305 2.15265 2.16393 2.18290 2.19719 2.20034 2.24309 2.25050 2.28761 2.31722 2.34424 2.36019 2.41102 2.42428 2.43134 2.44798 2.47103 2.49940 2.51317 2.51783 2.52959 2.53838 2.55076 2.55752 2.58304 2.60178 2.61183 2.62937 2.64523 2.66464 2.68144 2.69320 2.71880 2.72720 2.73626 2.75106 2.76477 2.77893 2.78911 2.79357 2.81210 2.81541 2.82282 2.83207 2.83764 2.86079 2.86761 2.87710 2.88698 2.90219 2.92393 2.93116 2.93415 2.94521 2.95958 2.96959 2.97854 2.99073 3.01475 3.03200 3.06848 3.08802 3.10051 3.13674 3.17751 3.21374 3.22815 3.24793 3.27947 3.34879 3.36343 3.37036 3.38267 3.40514 3.45359 3.47788 3.50581 3.50910 3.55163 3.63070 3.64506 3.69652 3.72409 3.79028 3.79462 3.80083 3.81574 3.82715 3.86248 3.94952 3.99076 4.00597 4.01630 4.04274 4.05869 4.19187 4.27541 4.29275 4.82912 4.90692 5.03624 5.06644 5.07335 5.08681 5.10405 5.12240 5.20232 5.23514 5.29024 5.45775 5.49830 5.76717 5.83990 7.14779 7.92893 7.97503 13.94069 13.96069 14.02758 17.34466 17.34765 17.35921 17.44701 17.47472 17.50875 23.60010 23.84920 23.88613 23.89086 23.91365 23.93433 23.95379 23.96049 24.06885 24.08581 24.17263 35.53378 49.88866 49.90723 50.01298 50.07951 163.27382 189.12048 189.17064 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 0.295135 -0.308253 -0.252000 -0.356615 -0.298729 -0.136273 -0.055841 0.308186 0.680088 0.863290 -0.227479 -0.344641 -0.618608 -0.439394 -0.605890 -0.141397 -0.091529 -0.331839 -0.372764 0.259160 0.278247 0.174975 0.175002 0.177537 0.177410 0.202694 0.194456 0.208105 0.200776 0.196823 0.189367 0.00000 8.2685 -4.0953 0.1362 9.2281 -130.4987 -133.8404 -130.3476 -2.7439 16.4651 -5.9155 1.0636 -2.2782 1.2146 -2.7439 16.4651 -5.9155 173.2508 -68.3069 -3.9519 -10.0765 -51.1193 4.2154 13.7406 14.3372 -19.6154 -9.0238 -5117.6032 -1576.2589 -1181.5325 -37.6319 333.3201 -33.5454 -0.3603 70.8786 -28.8448 -1034.1367 -1065.5517 -436.7967 28.2651 47.2666 31.0028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 Phosmet CONF21 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1920.2228832 RMSD=2.724e-09 PG=C01 [X(C11H12N1O4P1S2)] 0 -1.852896605 -1.7892356732 0.1003702476 0 -3.3728491992 0.0765614149 -2.2612920787 0 -2.1676703663 0.1251074373 -0.7289735503 0 1.4613951264 -2.7534394013 0.3138445037 0 0.1868560415 1.3150533645 2.0135994933 0 -0.7066620028 0.7661546581 -1.004968391 0 -2.602895395 0.9718043046 0.561962304 0 0.5142411958 -0.8603644908 1.2570935346 0 2.606572685 -0.5953102026 0.3238661706 0 2.2105986307 0.6435964865 0.82950019 0 1.5229122195 -1.5735716485 0.5909327346 0 0.8671252421 0.4922372053 1.4416760183 0 -0.7733527059 -1.4063672295 1.579578498 0 3.8216562151 -0.7624779501 -0.3179083309 0 3.0135842708 1.7649345166 0.7123704386 0 4.6398952216 0.3663959196 -0.445510816 0 4.2426525076 1.6083768642 0.0602189168 0 0.1084681184 0.3761033609 -2.1379362035 0 -2.6693289606 2.4255740262 0.5446419725 0 -0.6655822175 -2.3733017666 2.0707514952 0 -1.295995265 -0.711181233 2.2315550945 0 4.1230168074 -1.726800863 -0.7092564178 0 2.6997433221 2.7244130633 1.1057093574 0 5.5974248204 0.2779823139 -0.945742433 0 4.8977812257 2.4639549301 -0.0566361394 0 0.3199035973 -0.6952602952 -2.1049550791 0 1.0341130598 0.9398577867 -2.0416313025 0 -0.3937643111 0.6336688979 -3.0719450439 0 -3.3888856984 2.7605165775 -0.205270029 0 -1.681974089 2.8427493506 0.3458600943 0 -3.0055967214 2.7121956424 1.5388680433 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 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.22576099999986 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:-1.8529,-1.7892,.1004;-3.3728,.0766,-2.2613;-2.1677,.1251,-.729;1.4614,-2.7534,.3138;.1869,1.3151,2.0136;-.7067,.7662,-1.005;-2.6029,.9718,.562;.5142,-.8604,1.2571;2.6066,-.5953,.3239;2.2106,.6436,.8295;1.5229,-1.5736,.5909;.8671,.4922,1.4417;-.7734,-1.4064,1.5796;3.8217,-.7625,-.3179;3.0136,1.7649,.7124;4.6399,.3664,-.4455;4.2427,1.6084,.0602;.1085,.3761,-2.1379;-2.6693,2.4256,.5446;-.6656,-2.3733,2.0708;-1.296,-.7112,2.2316;4.123,-1.7268,-.7093;2.6997,2.7244,1.1057;5.5974,.278,-.9457;4.8978,2.464,-.0566;.3199,-.6953,-2.105;1.0341,.9399,-2.0416;-.3938,.6337,-3.0719;-3.3889,2.7605,-.2053;-1.682,2.8427,.3459;-3.0056,2.7122,1.5389; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/octanol/CONF21/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Phosmet CONF21 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 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 1987.4048564945 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 -0.0403206962 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.371780 0.000000 2.109882 1.950080 0.000000 3.458293 6.165237 4.748012 0.000000 4.178235 5.699128 3.805453 4.589799 0.000000 3.010921 3.026953 1.619154 4.339042 3.195531 0.000000 2.898087 3.060238 1.604005 5.518828 3.163508 2.468454 0.000000 2.793591 5.326006 3.479694 2.317445 2.326354 3.041890 3.681928 0.000000 4.621934 6.548889 4.941748 2.443165 3.515639 3.820591 5.445282 2.306300 0.000000 4.791899 6.406982 4.676207 3.516683 2.438951 3.448290 4.832083 2.307025 1.395475 0.000000 3.418077 5.901407 4.271775 1.213528 3.486141 3.604472 4.847893 1.403514 1.484129 2.333594 0.000000 3.795094 5.644656 3.749198 3.487059 1.211152 2.921970 3.611776 1.410010 2.336223 1.484112 2.328387 0.000000 1.870845 4.869163 3.101443 2.900135 2.918305 3.377008 3.168354 1.435275 3.695744 3.697152 2.505636 2.512943 0.000000 5.781846 7.499442 6.068675 3.151804 4.792060 4.828502 6.712434 3.664588 1.384286 2.426746 2.601555 3.660560 5.012899 0.000000 6.057170 7.244295 5.622447 4.794144 3.144198 4.217469 5.674198 3.665465 2.426386 1.384162 3.658206 2.599794 5.014987 2.846448 0.000000 6.863023 8.221018 6.817736 4.518059 5.174624 5.390591 7.337543 4.628696 2.377230 2.757531 3.814875 4.220320 6.045406 1.400055 2.437516 0.000000 6.978617 8.107511 6.626851 5.179301 4.511233 5.132219 6.893366 4.629065 2.757264 2.377359 4.219412 3.814233 6.046275 2.437452 1.400150 1.398600 0.000000 3.680443 3.496357 2.688676 4.199485 4.257114 1.449204 3.872442 3.635895 3.639319 3.646393 3.639864 3.660966 4.216008 4.289130 4.300326 4.837172 4.841680 0.000000 4.316082 3.726401 2.676921 6.628599 3.398365 3.001171 1.455390 4.630345 6.083553 5.202911 5.793979 4.129040 4.398817 7.282895 5.723642 7.658027 6.976960 4.371809 0.000000 2.373447 5.665485 4.041878 2.784827 3.786011 4.395216 4.149622 2.083987 4.113376 4.349114 2.760243 3.310021 1.089875 5.332519 5.701444 6.479630 6.632253 5.086397 5.419707 0.000000 2.452405 5.011939 3.197487 3.930857 2.520313 3.606233 2.707022 2.061259 4.345427 4.012154 3.373662 2.598310 1.086974 5.717758 5.197263 6.600201 6.385270 4.716689 3.817192 1.784915 0.000000 6.030832 7.864410 6.557644 3.030669 5.670995 5.443167 7.357742 4.200060 2.155740 3.412316 2.911102 4.489039 5.414414 1.083462 3.929896 2.172141 3.424882 4.751835 8.059184 5.574683 6.248644 0.000000 6.489242 7.431298 5.814995 5.671633 3.020788 4.460194 5.611174 4.201186 3.411821 2.155308 4.485822 2.907571 5.417591 3.929858 1.083425 3.425014 2.172362 4.769749 5.406574 6.184126 5.388577 5.013294 0.000000 7.802245 9.068465 7.769624 5.280418 6.253597 6.323237 8.366589 5.655712 3.364482 3.841322 4.731942 5.302962 7.056988 2.151764 3.411246 1.083933 2.148794 5.617793 8.670214 7.440013 7.654600 2.499792 4.311616 0.000000 7.980347 8.886140 7.472807 6.258371 5.272444 5.932255 7.672635 5.656183 3.841031 3.364505 5.301953 4.730623 7.058212 3.411184 2.151790 2.148833 1.083911 5.623918 7.591058 7.673060 7.326676 4.311451 2.500051 2.461399 0.000000 3.283489 3.775788 2.958776 3.374862 4.584927 2.097508 4.293519 3.371705 3.337367 3.738756 3.080012 3.779973 3.908538 3.931962 4.609316 4.747968 5.038123 1.092526 5.069071 4.606900 4.627818 4.180397 5.259864 5.490283 5.927328 0.000000 4.513419 4.496093 3.555039 4.401282 4.159749 2.033505 4.472980 3.793765 3.228769 3.116935 3.672417 3.515918 4.678126 3.693178 3.490499 3.984736 3.893510 1.088077 4.755170 5.547764 5.139597 4.292740 3.983053 4.739501 4.603369 1.785418 0.000000 4.250073 3.137272 2.982431 5.135922 5.163736 2.094720 4.266132 4.668746 4.695098 4.690851 4.686388 4.688563 5.093379 5.225296 5.216400 5.683953 5.679513 1.091307 4.633446 5.963479 5.545246 5.617422 5.603017 6.367228 6.359441 1.791771 1.787213 0.000000 4.811749 3.380991 2.951443 7.361957 4.449570 3.436760 2.099028 5.521203 6.891087 6.075058 6.598789 5.096190 5.233509 8.025964 6.544071 8.381578 7.722583 4.653183 1.091932 6.241214 4.729798 8.764628 6.228272 9.352275 8.293304 5.413531 5.123469 4.659620 0.000000 4.641634 4.160300 2.962557 6.418654 2.933894 2.662371 2.096481 4.400768 5.496578 4.496922 5.462165 3.636431 4.516929 6.612730 4.831592 6.835541 6.058586 3.931828 1.090146 5.587083 4.041689 7.462706 4.448688 7.825338 6.602929 4.746738 4.086348 4.268596 1.795565 0.000000 4.864245 4.639252 3.540939 7.164347 3.516978 3.942497 2.036044 5.023131 6.626633 5.656059 6.306645 4.464934 4.684776 7.882408 6.149060 8.239787 7.479434 5.354775 1.087986 5.623242 3.888710 8.693439 5.721773 9.279583 8.066637 5.995595 5.681585 5.692235 1.786411 1.786698 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:-1.8069,1.8092,-.358;-3.7093,-.1609,1.6089;-2.2562,-.1416,.3085;1.4918,2.7622,.055;.5418,-1.21,-2.0392;-.8637,-.8044,.8019;-2.4585,-.9212,-1.0786;.7275,.9236,-1.1307;2.6266,.6002,.1372;2.3275,-.6099,-.49;1.6034,1.597,-.2652;1.1104,-.4204,-1.3179;-.4859,1.4927,-1.6444;3.7113,.7281,.9876;3.1007,-1.7406,-.2909;4.4977,-.4107,1.1994;4.1974,-1.6239,.5716;-.2587,-.4755,2.077;-2.5234,-2.3736,-1.145;-.2968,2.4819,-2.0611;-.8857,.8336,-2.4108;3.9378,1.6702,1.4725;2.8622,-2.6777,-.7797;5.3536,-.3528,1.862;4.8244,-2.4882,.758;-.0474,.5949,2.1342;.671,-1.0395,2.1151;-.9149,-.7755,2.8958;-3.3614,-2.7405,-.5488;-1.5845,-2.8061,-.7987;-2.6812,-2.609,-2.1954; 0.5311587 0.2134216 0.2008533 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= 1.14D-06 NBF= 873 NBsUse= 871 1.00D-06 EigRej= 9.56D-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= 980 976 977 980 980 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1920.22638285569 -1920.31463711416 -0.088254258465 -1920.31101302598 0.003624088171 -1920.31704039843 -0.006027372442 -1920.31713421194 -0.000093813514 -1920.31714947949 -0.000015267552 -1920.31715139751 -0.000001918013 -1920.31715150967 -0.000000112168 -1920.31715152794 -0.000000018263 -1920.31715152900 -0.000000001060 -1920.31715152913 -0.000000000133 -1920.31715153 11 1.915077850149e+03 -8.508893170640e+03 2.686132470663e+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. PT9647.600S Fri Feb 2 15:51:15 2024 -88.86806 -88.81473 -77.18496 -19.16517 -19.16430 -19.13697 -19.13613 -14.38047 -10.31045 -10.30972 -10.25430 -10.22371 -10.22272 -10.20655 -10.20602 -10.20094 -10.20091 -10.19730 -10.19681 -7.95374 -7.90202 -6.66337 -5.91707 -5.91368 -5.90855 -5.86540 -5.85945 -5.85912 -4.82597 -4.82550 -4.82367 -1.09103 -1.08095 -1.07225 -1.03965 -0.98064 -0.88992 -0.82271 -0.78430 -0.77855 -0.74792 -0.70562 -0.70218 -0.69110 -0.68365 -0.63169 -0.62441 -0.57944 -0.56624 -0.53068 -0.52051 -0.51980 -0.50470 -0.49993 -0.48688 -0.47606 -0.46704 -0.46320 -0.45930 -0.45472 -0.44964 -0.44625 -0.44037 -0.43631 -0.41861 -0.39929 -0.38745 -0.38508 -0.37723 -0.37586 -0.35494 -0.35153 -0.32796 -0.31719 -0.31097 -0.30362 -0.29255 -0.28351 -0.28086 -0.27453 -0.25604 -0.25040 -0.09646 -0.05547 -0.01716 -0.01193 -0.00028 0.00743 0.01007 0.01316 0.01983 0.02028 0.02672 0.03114 0.03400 0.03846 0.04416 0.04680 0.04881 0.05555 0.05741 0.06120 0.06187 0.06688 0.07576 0.07754 0.07864 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0.56096 0.56127 0.56441 0.57174 0.57432 0.57670 0.58113 0.58713 0.58887 0.59546 0.59924 0.60510 0.61081 0.61593 0.61997 0.62808 0.63053 0.63681 0.64004 0.64599 0.64990 0.65932 0.66212 0.66702 0.67099 0.67491 0.67729 0.68619 0.68987 0.69671 0.70419 0.71032 0.71514 0.71845 0.72026 0.72758 0.73061 0.73689 0.73882 0.75987 0.76176 0.76603 0.77528 0.77760 0.78618 0.79847 0.80144 0.80483 0.81136 0.81863 0.82198 0.82702 0.83489 0.83994 0.84719 0.85311 0.86403 0.86796 0.87254 0.88249 0.88847 0.89941 0.90336 0.90775 0.91740 0.92150 0.92743 0.93558 0.94399 0.94936 0.95685 0.96414 0.97193 0.97592 0.98452 0.99002 0.99753 1.00513 1.00865 1.01144 1.02436 1.02900 1.03225 1.03806 1.04108 1.04749 1.05719 1.06008 1.06141 1.06990 1.07066 1.07579 1.07880 1.08163 1.08225 1.08699 1.09738 1.10783 1.11123 1.11812 1.12518 1.12577 1.13100 1.13367 1.13977 1.14574 1.14970 1.15474 1.15842 1.16047 1.16622 1.17295 1.17795 1.18466 1.18914 1.19137 1.19336 1.20044 1.20541 1.20879 1.21284 1.21767 1.22070 1.22408 1.23242 1.23763 1.24433 1.24713 1.25128 1.25216 1.25785 1.26654 1.27374 1.28557 1.28923 1.29061 1.29537 1.30445 1.30923 1.31336 1.31736 1.33250 1.33640 1.34197 1.34609 1.35281 1.36023 1.36746 1.37200 1.38069 1.38456 1.39220 1.40358 1.41019 1.41340 1.41581 1.42154 1.42767 1.43287 1.43954 1.44891 1.46095 1.46532 1.47139 1.47651 1.48656 1.48852 1.50313 1.50971 1.51547 1.52022 1.52702 1.54283 1.54618 1.54927 1.56026 1.56875 1.58096 1.58904 1.59920 1.61345 1.61444 1.62195 1.64230 1.64790 1.66072 1.67475 1.68076 1.68817 1.69035 1.69827 1.71039 1.71634 1.72600 1.73633 1.74053 1.75769 1.76223 1.77413 1.79025 1.79792 1.80404 1.81034 1.83016 1.84730 1.85460 1.85872 1.86831 1.86931 1.87263 1.88492 1.90324 1.90915 1.91222 1.92128 1.92586 1.93898 1.95176 1.95621 1.96540 1.96769 1.97820 1.98757 1.99394 2.00389 2.01386 2.01685 2.02365 2.03209 2.03354 2.04994 2.06192 2.06514 2.06927 2.07859 2.10148 2.10846 2.10947 2.11885 2.13202 2.14098 2.14397 2.15951 2.17398 2.17950 2.18775 2.19661 2.20421 2.22332 2.23904 2.25012 2.26656 2.27957 2.28837 2.29453 2.30559 2.30622 2.33050 2.34189 2.34438 2.35828 2.36614 2.39233 2.40406 2.41672 2.42315 2.43246 2.45092 2.46167 2.48758 2.51133 2.52894 2.53350 2.53701 2.55638 2.55957 2.58245 2.59437 2.65338 2.67470 2.68010 2.68745 2.71346 2.72605 2.74098 2.78131 2.78462 2.79601 2.80787 2.80867 2.81884 2.81951 2.83748 2.84497 2.84814 2.85533 2.86658 2.86905 2.87808 2.88665 2.89634 2.90005 2.91040 2.91344 2.93268 2.93710 2.95117 2.95932 2.96537 3.00246 3.00684 3.01634 3.04029 3.04245 3.04450 3.05315 3.07382 3.09043 3.09683 3.11208 3.11923 3.13049 3.14233 3.14783 3.15718 3.17502 3.19208 3.20019 3.22034 3.24525 3.25882 3.26212 3.27152 3.27618 3.29534 3.31097 3.32046 3.32706 3.34092 3.34721 3.35189 3.36388 3.36478 3.37054 3.38637 3.39472 3.39727 3.40724 3.41869 3.42623 3.44317 3.45722 3.48376 3.48916 3.50312 3.51497 3.52173 3.53500 3.55676 3.56429 3.57206 3.58560 3.59706 3.60284 3.61262 3.63069 3.63375 3.64219 3.65239 3.66471 3.67318 3.68361 3.69358 3.69980 3.71567 3.73133 3.74023 3.74900 3.76296 3.76712 3.77258 3.79285 3.80038 3.80784 3.81977 3.83498 3.86030 3.87225 3.88504 3.89772 3.91073 3.94643 4.00189 4.01234 4.05099 4.06922 4.07972 4.09684 4.09957 4.12090 4.13586 4.16573 4.18544 4.18788 4.19880 4.20340 4.21531 4.22637 4.23791 4.26127 4.26836 4.28095 4.28622 4.29909 4.31525 4.33086 4.33822 4.34407 4.35448 4.35940 4.36923 4.37489 4.38141 4.38775 4.42036 4.43033 4.43351 4.44446 4.44734 4.45899 4.46336 4.47764 4.48724 4.49242 4.50644 4.51904 4.53072 4.53392 4.56293 4.57791 4.59176 4.60446 4.62766 4.67789 4.68255 4.69050 4.70044 4.70598 4.74341 4.75124 4.76583 4.78674 4.80559 4.82142 4.83420 4.84067 4.84788 4.86168 4.86916 4.89817 4.95928 4.97924 5.00678 5.02250 5.06143 5.06671 5.08604 5.08890 5.10864 5.11409 5.11892 5.12832 5.13522 5.16448 5.19128 5.21711 5.22762 5.26955 5.29277 5.30248 5.31445 5.35715 5.39483 5.41949 5.42645 5.44504 5.46682 5.49619 5.51362 5.52385 5.56458 5.57044 5.58716 5.62519 5.63109 5.64284 5.65306 5.66010 5.66791 5.70757 5.72511 5.75736 5.76549 5.79275 5.80916 5.81735 5.84924 5.85868 5.86344 5.87713 5.92913 5.96702 5.99285 6.02057 6.03732 6.05613 6.10030 6.25755 6.26051 6.33824 6.34956 6.36921 6.42438 6.57584 6.73010 6.76997 6.89376 7.07103 7.07305 7.09824 7.10375 7.13846 7.18884 7.22292 7.25080 7.27875 7.29500 7.30256 7.30860 7.32516 7.33477 7.34035 7.35617 7.36302 7.39063 7.40069 7.42253 7.42609 7.46252 7.50901 7.52480 7.55095 7.61764 7.63945 7.67264 7.67897 7.69389 7.80443 7.82199 7.84989 7.90899 7.93190 7.93988 7.94256 7.95115 7.96238 7.96837 7.97959 7.98560 8.03278 8.03464 8.07199 8.10887 8.11945 8.15748 8.18464 8.20510 8.27618 8.28238 8.31007 8.44592 8.45866 8.54599 8.65263 8.88787 9.40340 10.55041 10.58291 10.86529 11.31415 11.50818 14.23254 14.24981 14.32511 14.38167 14.39468 14.40874 14.41303 14.42808 14.44635 14.45506 14.47186 14.51588 14.52686 14.67452 14.69456 14.71922 14.76854 14.83622 14.85487 14.87560 14.91938 15.06660 15.10301 17.46323 17.48923 17.54717 17.77949 17.82269 17.93067 24.07840 24.26528 24.29027 24.33905 24.94536 24.96582 25.12729 25.18857 25.39763 25.45049 25.80546 36.10108 50.13688 50.15822 50.45645 50.47225 164.06478 189.33626 189.37530 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 -0.465881 -0.701069 1.089750 -0.843573 -0.824828 -0.446113 -0.425668 -0.397469 0.451685 0.513654 0.830531 0.761520 -0.087250 -0.187502 -0.168986 -0.433926 -0.441375 -0.230758 -0.173549 0.195779 0.223175 0.173811 0.173989 0.159749 0.160052 0.188566 0.189588 0.178870 0.177208 0.190443 0.169576 -0.00000 8.1742 -4.0110 -0.0418 9.1053 -129.8100 -133.1939 -129.7317 -2.8963 16.5814 -5.9225 1.1019 -2.2821 1.1802 -2.8963 16.5814 -5.9225 169.2063 -66.1840 -5.3224 -10.7723 -50.0482 2.4408 12.4651 14.2835 -19.0863 -8.9909 -5098.0111 -1573.3072 -1179.5526 -37.2566 330.8197 -34.5666 -1.4501 71.3275 -28.8361 -1033.3986 -1061.5486 -435.9530 27.3011 45.7986 30.9507 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF21 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1920.3171515 RMSD=7.337e-09 Dipole=3.1739774,1.5848228,0.497203 Quadrupole=5.0710304,-2.1174891,-2.9535413,2.2693098,-11.7447752,-3.951036 PG=C01 [X(C11H12N1O4P1S2)] 0 -1.852896605 -1.7892356732 0.1003702476 0 -3.3728491992 0.0765614149 -2.2612920787 0 -2.1676703663 0.1251074373 -0.7289735503 0 1.4613951264 -2.7534394013 0.3138445037 0 0.1868560415 1.3150533645 2.0135994933 0 -0.7066620028 0.7661546581 -1.004968391 0 -2.602895395 0.9718043046 0.561962304 0 0.5142411958 -0.8603644908 1.2570935346 0 2.606572685 -0.5953102026 0.3238661706 0 2.2105986307 0.6435964865 0.82950019 0 1.5229122195 -1.5735716485 0.5909327346 0 0.8671252421 0.4922372053 1.4416760183 0 -0.7733527059 -1.4063672295 1.579578498 0 3.8216562151 -0.7624779501 -0.3179083309 0 3.0135842708 1.7649345166 0.7123704386 0 4.6398952216 0.3663959196 -0.445510816 0 4.2426525076 1.6083768642 0.0602189168 0 0.1084681184 0.3761033609 -2.1379362035 0 -2.6693289606 2.4255740262 0.5446419725 0 -0.6655822175 -2.3733017666 2.0707514952 0 -1.295995265 -0.711181233 2.2315550945 0 4.1230168074 -1.726800863 -0.7092564178 0 2.6997433221 2.7244130633 1.1057093574 0 5.5974248204 0.2779823139 -0.945742433 0 4.8977812257 2.4639549301 -0.0566361394 0 0.3199035973 -0.6952602952 -2.1049550791 0 1.0341130598 0.9398577867 -2.0416313025 0 -0.3937643111 0.6336688979 -3.0719450439 0 -3.3888856984 2.7605165775 -0.205270029 0 -1.681974089 2.8427493506 0.3458600943 0 -3.0055967214 2.7121956424 1.5388680433