Gaussian 16 GINC-HAMILTON35 APULGAR Optimization prothiocarb CONF4 octanol EM64L-G16RevC.01 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 52 52 380 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C8H18N2OS)] C1[X(C8H18N2OS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.932,.6002,1.037;-1.6658,-1.7755,-.1922;2.2751,.799,.1909;.1827,-.995,.9229;1.9618,-1.5369,-.73;2.9297,-.4118,-.3422;1.098,-2.0316,.4364;1.5335,1.518,-.8477;3.26,1.6814,.816;-1.089,-.9192,.4738;-3.416,.5111,-.0455;-3.1327,.8714,-1.499;1.3088,-1.2326,-1.5558;2.5617,-2.3774,-1.0997;3.567,-.1604,-1.2109;3.5986,-.7898,.4403;1.7369,-2.3371,1.273;.5014,-2.8956,.1388;.7391,.8907,-1.2592;2.1823,1.8436,-1.6811;1.0618,2.4047,-.414;4.0301,2.0345,.1059;3.7658,1.1576,1.6333;2.7578,2.5596,1.2338;.6667,-.1221,1.1464;-3.8141,-.5024,.0439;-4.1328,1.2013,.4092;-2.7409,1.8893,-1.5889;-2.4067,.1787,-1.9341;-4.0575,.8065,-2.0846; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6497927/Gau-3322960.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6497927/" oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/F/prothiocarb chk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/F/prothiocarb/ne #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 prothiocarb CONF4 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 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8266 1.839 1.2286 1.4761 1.4648 1.4627 1.4659 1.3509 1.0228 1.5339 1.5334 1.0959 1.0969 1.1063 1.0967 1.0961 1.0913 1.0927 1.1052 1.094 1.1055 1.0946 1.0945 1.5241 1.0925 1.0941 1.0944 1.0937 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 98.6606 111.7832 110.5249 110.3517 121.1405 112.3681 118.0509 113.5649 111.2744 107.5853 109.0951 108.4952 106.5413 114.3985 110.65 107.1888 109.3698 108.2101 106.6912 112.0872 107.9234 107.9996 110.01 110.8492 107.8237 110.6885 112.4657 109.5775 108.1763 107.5246 108.2527 112.7827 109.9704 109.7722 108.0909 107.9732 108.1186 122.0215 112.248 125.6698 113.5742 106.9097 104.6825 111.4122 111.6554 108.2069 111.3923 110.6698 109.7896 108.5895 108.2494 108.0543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 30 -14.4809 168.2025 -74.4167 48.8798 163.5407 -69.8035 54.2619 170.2295 166.8621 -69.0725 46.8951 61.4197 -59.7105 179.8393 -175.1479 63.7219 -56.7283 61.291 -59.4377 -178.2693 -62.8689 176.4024 57.5709 94.6902 -144.0196 -27.702 -52.7438 68.5464 -175.136 -171.2131 11.5876 -25.5479 157.2528 -59.3898 175.864 60.0053 64.1714 -60.5747 -176.4335 -179.475 55.7788 -60.0799 65.0066 -55.0751 -174.2365 -59.7358 -179.8175 61.0211 -175.4252 64.4931 -54.6683 -59.6261 61.2858 -179.5196 179.5775 -59.5106 59.684 58.4599 179.3717 -61.4336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 392 A 380 A 590 392 871.6592648507 30 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= 380 RedAO= T EigKep= 2.14D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 Berny optimization. local minimum Step number 14 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00395 0.00513 0.00574 0.00609 0.00708 0.00860 0.00882 0.01284 0.01837 0.02695 0.03006 0.04008 0.04362 0.04592 0.04796 0.04975 0.05321 0.05449 0.05553 0.05738 0.05751 0.06804 0.07180 0.07200 0.07481 0.07499 0.08496 0.09418 0.09685 0.11847 0.12481 0.13062 0.13770 0.13945 0.14624 0.15777 0.15963 0.16000 0.16001 0.16005 0.16025 0.16055 0.16109 0.16196 0.17306 0.18820 0.20429 0.21864 0.22596 0.22764 0.23631 0.24906 0.25244 0.25732 0.28073 0.29430 0.30167 0.32886 0.33048 0.33097 0.33610 0.33928 0.34046 0.34070 0.34116 0.34202 0.34265 0.34290 0.34315 0.34335 0.34364 0.34450 0.34573 0.34698 0.34945 0.35767 0.36633 0.37102 0.38999 0.42673 0.47925 0.52290 0.90313 -1.46576307e-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 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 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 3.44388 3.47267 2.31670 2.78626 2.76689 2.76338 2.77166 2.54593 1.92501 2.89579 2.89548 2.06765 2.07004 2.08883 2.06884 2.06749 2.05902 2.06184 2.08714 2.06461 2.08780 2.06549 2.06554 2.87820 2.06079 2.06463 2.06583 2.06436 2.07002 1.73701 1.95279 1.92944 1.92696 2.13141 1.97733 2.05956 1.98407 1.94258 1.87615 1.90760 1.88919 1.85904 1.99982 1.92652 1.87135 1.90645 1.88987 1.86443 1.96032 1.87912 1.88615 1.92117 1.93321 1.88124 1.93424 1.95741 1.91314 1.88807 1.87822 1.89051 1.96302 1.92031 1.91675 1.88831 1.88603 1.88751 2.12880 1.96059 2.19281 1.98543 1.87113 1.81948 1.95008 1.94507 1.88507 1.94244 1.93934 1.91362 1.89378 1.88817 1.88483 -0.26845 2.91842 -1.32400 0.84095 2.83698 -1.20728 0.95351 2.97813 2.92048 -1.20191 0.82271 1.06262 -1.04943 3.13321 -3.06374 1.10739 -0.99316 1.07270 -1.03372 -3.10944 -1.09758 3.07919 1.00346 1.64696 -2.51841 -0.49076 -0.98694 1.13088 -3.12465 -3.01656 0.17229 -0.40523 2.78362 -1.03452 3.07720 1.05294 1.12862 -1.04285 -3.06712 -3.12503 0.98669 -1.03757 1.17307 -0.92048 -2.99924 -1.00891 -3.10246 1.10196 -3.02701 1.16262 -0.91614 -1.04237 1.07024 -3.13071 3.11919 -1.05138 1.03085 1.00845 3.12107 -1.07989 -0.00001 -0.00001 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 0.00000 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 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0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 0.00000 -0.00000 -0.00000 -0.00003 -0.00004 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00004 0.00004 0.00008 0.00007 0.00007 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 0.00000 -0.00000 -0.00000 3.44385 3.47263 2.31670 2.78626 2.76688 2.76338 2.77166 2.54595 1.92500 2.89578 2.89547 2.06765 2.07005 2.08883 2.06884 2.06749 2.05903 2.06184 2.08714 2.06461 2.08780 2.06549 2.06554 2.87819 2.06080 2.06464 2.06583 2.06436 2.07003 1.73704 1.95277 1.92943 1.92695 2.13139 1.97734 2.05955 1.98407 1.94258 1.87615 1.90760 1.88920 1.85904 1.99981 1.92653 1.87134 1.90645 1.88988 1.86443 1.96033 1.87911 1.88614 1.92118 1.93321 1.88124 1.93424 1.95742 1.91313 1.88806 1.87822 1.89050 1.96303 1.92031 1.91674 1.88831 1.88603 1.88751 2.12882 1.96059 2.19278 1.98545 1.87115 1.81949 1.95007 1.94506 1.88505 1.94244 1.93934 1.91362 1.89377 1.88817 1.88483 -0.26846 2.91841 -1.32399 0.84096 2.83698 -1.20728 0.95352 2.97814 2.92051 -1.20188 0.82275 1.06270 -1.04936 3.13328 -3.06369 1.10744 -0.99311 1.07269 -1.03373 -3.10945 -1.09756 3.07920 1.00348 1.64697 -2.51840 -0.49076 -0.98691 1.13091 -3.12463 -3.01653 0.17232 -0.40522 2.78364 -1.03451 3.07720 1.05292 1.12862 -1.04286 -3.06713 -3.12503 0.98668 -1.03760 1.17307 -0.92048 -2.99924 -1.00891 -3.10246 1.10196 -3.02701 1.16262 -0.91614 -1.04239 1.07022 -3.13073 3.11914 -1.05143 1.03080 1.00845 3.12106 -1.07989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000166 0.000035 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.102743e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8224 1.8377 1.2259 1.4744 1.4642 1.4623 1.4667 1.3472 1.0187 1.5324 1.5322 1.0942 1.0954 1.1054 1.0948 1.0941 1.0896 1.0911 1.1045 1.0925 1.1048 1.093 1.093 1.5231 1.0905 1.0926 1.0932 1.0924 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 99.5236 111.8865 110.549 110.4067 122.1208 113.2926 118.004 113.6788 111.3019 107.4955 109.2972 108.2429 106.5153 114.5812 110.3817 107.2203 109.2317 108.2816 106.8241 112.318 107.6654 108.0683 110.0752 110.7648 107.7871 110.824 112.1512 109.6147 108.1782 107.614 108.318 112.4729 110.0259 109.8215 108.1924 108.0614 108.1464 121.9714 112.3334 125.6386 113.7565 107.2079 104.2486 111.7315 111.4442 108.0066 111.2935 111.116 109.6423 108.5057 108.1844 107.9929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 -15.3809 167.2131 -75.8593 48.1831 162.547 -69.1723 54.6321 170.6344 167.331 -68.8645 47.1378 60.8838 -60.1279 179.5196 -175.5393 63.449 -56.9036 61.4612 -59.2279 -178.1579 -62.8866 176.4243 57.4943 94.3639 -144.2942 -28.1184 -56.5472 64.7947 -179.0295 -172.836 9.8716 -23.2178 159.4899 -59.2735 176.3106 60.3288 64.6649 -59.7511 -175.7328 -179.0509 56.5331 -59.4486 67.2122 -52.7395 -171.8438 -57.8061 -177.7577 63.1379 -173.4352 66.6132 -52.4912 -59.7234 61.3205 -179.3763 178.7164 -60.2397 59.0635 57.78 178.8239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0295998715 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.688049 0.000000 4.295901 4.722848 0.000000 2.651371 2.295632 2.851675 0.000000 4.780203 3.674980 2.530267 2.488070 0.000000 5.153857 4.795913 1.476062 3.079989 1.533924 0.000000 4.058027 2.845969 3.075341 1.465875 1.533397 2.566111 0.000000 4.050188 4.638138 1.464751 3.357780 3.086956 2.434938 3.799722 0.000000 5.307937 6.101637 1.462690 4.079682 3.799022 2.414992 4.313262 2.403161 0.000000 1.826573 1.228587 3.788066 1.350897 3.337335 4.131998 2.453943 3.816274 5.078792 0.000000 1.839019 2.883191 5.703244 4.019571 5.795047 6.419292 5.203192 5.114200 6.832297 2.780287 0.000000 2.818984 3.296250 5.666160 4.510156 5.687243 6.303776 5.483795 4.755652 6.847049 3.357788 1.524073 0.000000 4.536949 3.316955 2.848123 2.732814 1.095884 2.184889 2.156787 2.849123 4.233656 3.157006 5.257796 4.914933 0.000000 5.798666 4.365503 3.440524 3.414852 1.096880 2.138396 2.149784 4.036693 4.542190 4.234360 6.722136 6.568140 1.757433 0.000000 5.989184 5.570317 2.134145 4.086913 2.168557 1.106348 3.508683 2.661574 2.755921 5.009239 7.111327 6.784810 2.523485 2.436829 0.000000 5.733757 5.393174 2.082837 3.455919 2.146395 1.096675 2.791994 3.354016 2.522428 4.689587 7.150752 7.199426 3.069842 2.442811 1.767387 0.000000 4.705734 3.747099 3.360901 2.083050 2.168624 2.781820 1.096079 4.404589 4.321691 3.261132 6.033444 6.456894 3.066820 2.512274 3.775881 2.560042 0.000000 4.352982 2.461925 4.098579 2.080511 2.175673 3.506709 1.091347 4.638746 5.386742 2.558844 5.194706 5.484450 2.507801 2.459075 4.324429 3.757415 1.767687 0.000000 3.534271 3.745684 2.114336 2.937125 2.769113 2.708535 3.397551 1.092709 3.359552 3.101713 4.345275 3.879246 2.218278 3.745396 3.017339 3.726846 4.222102 4.043083 0.000000 5.085415 5.488401 2.145772 4.340151 3.518650 2.727319 4.547164 1.105248 2.724604 4.793568 5.982610 5.406266 3.200258 4.277764 2.480852 3.666241 5.138460 5.347659 1.780185 0.000000 3.784793 4.996334 2.101488 3.757426 4.055329 3.380372 4.517201 1.094007 2.620668 4.057451 4.875725 4.595956 3.820277 5.058519 3.672982 4.167744 5.078049 5.358434 1.763743 1.782093 0.000000 6.202495 6.859186 2.147992 4.964628 4.210831 2.719573 5.023859 2.721966 1.105486 5.921606 7.601871 7.432032 4.565138 4.803585 2.601158 2.876521 5.072651 6.062861 3.742032 2.577676 3.036143 0.000000 5.755921 6.437195 2.105055 4.239836 4.012399 2.657946 4.326659 3.356782 1.094604 5.406166 7.403643 7.581721 4.681859 4.627636 3.141054 2.289842 4.056963 5.414569 4.195052 3.736769 3.613584 1.780947 0.000000 5.086480 6.355732 2.102538 4.400346 4.612095 3.367945 4.946703 2.629926 1.094549 5.241971 6.629408 6.709471 4.925693 5.464269 3.745709 3.543359 5.002193 6.004147 3.616032 3.056279 2.369724 1.779574 1.772392 0.000000 2.699452 3.156970 2.085239 1.022809 2.683179 2.724146 2.082323 2.723543 3.175952 2.042198 4.300024 4.735115 2.991196 3.704347 3.737656 3.088775 2.463211 2.955457 2.611093 3.762452 2.995983 4.128679 3.388012 3.401764 0.000000 2.396728 2.508308 6.228428 4.121920 5.918581 6.755444 5.159578 5.785666 7.443629 2.790079 1.092497 2.175334 5.416263 6.743455 7.494798 7.428905 5.974136 4.935577 4.936579 6.666040 5.695242 8.244487 7.920614 7.347239 4.630133 0.000000 2.366213 3.912639 6.424209 4.869444 6.777818 7.283237 6.149246 5.812693 7.419505 3.710138 1.094083 2.179559 6.276586 7.739511 7.985354 7.983771 6.907915 6.191372 5.158970 6.683006 5.395400 8.210958 7.992974 7.071460 5.032927 1.771298 0.000000 3.035041 4.066583 5.432922 4.814174 5.881450 6.245406 5.849138 4.354089 6.468186 3.856302 2.176556 1.094436 5.113420 6.823629 6.643325 7.175317 6.789969 6.032631 3.635399 4.924271 4.013350 6.981439 7.297592 6.217152 4.810394 3.088358 2.530482 0.000000 3.038104 2.720580 5.178759 4.030533 4.845270 5.600004 4.773627 4.301121 6.475539 2.956220 2.166940 1.093667 3.992452 5.649349 6.026878 6.529937 5.812394 4.712219 3.295215 4.888265 4.392819 7.002760 7.196107 6.509750 4.361883 2.521257 3.084794 1.776805 0.000000 3.782155 3.995929 6.729005 5.501828 6.599815 7.303483 6.402270 5.770257 7.919883 4.281929 2.157947 1.096510 5.764894 7.410855 7.735042 8.218251 7.397990 6.279493 4.867792 6.338253 5.617215 8.468542 8.668886 7.780362 5.798292 2.510529 2.526030 1.775312 1.772501 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9317,-.5985,-1.0581;-1.7117,1.7242,.277;2.2519,-.8151,-.1066;.1705,.9993,-.8192;1.9012,1.4783,.903;2.8853,.3748,.4948;1.0667,2.0182,-.2647;1.4863,-1.5806,.8801;3.2581,-1.6662,-.7412;-1.1125,.8993,-.4085;-3.445,-.5615,-.0138;-3.1993,-.9817,1.4305;1.2277,1.1366,1.6971;2.4863,2.305,1.324;3.5001,.0896,1.3692;3.5732,.7883,-.2526;1.7264,2.3616,-1.0699;.4576,2.8664,.0527;.6776,-.9746,1.2958;2.114,-1.9384,1.7165;1.0313,-2.4501,.3967;4.0106,-2.0457,-.0259;3.783,-1.1061,-1.5216;2.7721,-2.5281,-1.2092;.6651,.1387,-1.066;-3.846,.4531,-.0712;-4.1455,-1.2349,-.5166;-2.8046,-2.0009,1.488;-2.4891,-.305,1.914;-4.1399,-.9455,1.9928; 1.1812710 0.4583423 0.3976822 -88.84956 -19.10774 -14.33452 -14.31133 -10.29866 -10.19962 -10.19716 -10.18982 -10.18110 -10.17964 -10.16601 -10.15849 -7.93621 -5.89983 -5.89610 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2.02290 2.03138 2.03766 2.04259 2.06427 2.08110 2.08567 2.11076 2.12612 2.13595 2.16284 2.17477 2.18367 2.18714 2.21616 2.27994 2.29337 2.30220 2.30862 2.31872 2.34755 2.40826 2.43421 2.45231 2.45836 2.46379 2.47939 2.48788 2.50396 2.51022 2.52663 2.53328 2.53968 2.55989 2.57006 2.58942 2.59626 2.59887 2.60711 2.61540 2.63360 2.64413 2.65087 2.66194 2.67616 2.67980 2.69923 2.70356 2.71839 2.72607 2.75786 2.77193 2.78644 2.81194 2.82243 2.83241 2.83923 2.85636 2.87575 2.88408 2.90341 2.91479 2.93184 2.96950 2.99066 3.01861 3.07630 3.09085 3.10833 3.13079 3.15462 3.20284 3.28979 3.34449 3.35722 3.41884 3.52383 3.53290 3.61898 3.65131 3.72495 3.75928 3.77007 3.78388 3.80100 3.80775 3.81506 3.82380 3.82937 3.85068 3.86865 3.93885 4.04542 4.12010 4.16494 4.24233 4.36964 4.80551 4.86047 4.86421 4.91129 5.07978 5.23200 5.73959 7.94495 17.35161 17.48087 17.49894 23.81662 23.85149 23.85612 23.91525 23.93559 23.94640 23.96390 23.97579 35.52452 35.59225 49.98026 189.11403 1-A. 4.0416 -2.3255 0.8710 4.7436 -74.0535 -85.4739 -86.3705 8.8396 -1.8470 -1.3861 7.9124 -3.5079 -4.4045 8.8396 -1.8470 -1.3861 -11.3384 -3.6026 4.7522 18.7336 -15.3632 -0.7407 7.4687 0.7120 -3.7874 4.5401 -2629.5427 -926.7312 -504.3990 58.8649 -27.7336 32.1981 3.4468 -19.4000 3.6579 -620.8430 -549.4955 -238.1537 -0.3386 3.8563 0.3665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9831,.5501,1.034;-1.6613,-1.7999,-.2165;2.3071,.8012,.1916;.1615,-.9952,.9114;1.9705,-1.5377,-.7131;2.9464,-.4174,-.338;1.1077,-2.0199,.4577;1.5523,1.5141,-.8407;3.305,1.6837,.7946;-1.1068,-.9412,.4602;-3.4545,.4797,-.0645;-3.1716,.911,-1.4976;1.3213,-1.2384,-1.5415;2.5643,-2.3848,-1.0733;3.5744,-.173,-1.2142;3.6194,-.7941,.439;1.743,-2.285,1.3081;.5383,-2.9059,.1787;.754,.8868,-1.2404;2.1943,1.832,-1.6813;1.0884,2.4034,-.4075;4.0627,2.0244,.0662;3.8213,1.1653,1.6067;2.8148,2.567,1.2119;.6117,-.1214,1.1788;-3.8431,-.5382,-.0184;-4.1804,1.1403,.4155;-2.8039,1.9397,-1.5373;-2.4301,.2594,-1.9655;-4.0926,.8541,-2.0879; 0.000000 2.681448 0.000000 4.379326 4.762459 0.000000 2.646180 2.289706 2.889405 0.000000 4.800189 3.674982 2.530193 2.491128 0.000000 5.207504 4.812232 1.474425 3.106506 1.532388 0.000000 4.060808 2.858454 3.076968 1.466697 1.532223 2.565511 0.000000 4.116130 4.658321 1.464174 3.361679 3.082962 2.434587 3.791164 0.000000 5.413541 6.150056 1.462318 4.131810 3.798885 2.413691 4.319535 2.403184 0.000000 1.822424 1.225946 3.842221 1.347247 3.346915 4.164091 2.463245 3.845976 5.144517 0.000000 1.837656 2.904393 5.776316 4.025388 5.824207 6.469299 5.228304 5.171141 6.919520 2.793996 0.000000 2.819895 3.357246 5.734255 4.532824 5.749103 6.367048 5.543095 4.807289 6.913608 3.395153 1.523075 0.000000 4.555253 3.311585 2.852207 2.724091 1.094151 2.182563 2.157063 2.849705 4.234530 3.160722 5.285975 4.980714 0.000000 5.807983 4.351075 3.437481 3.412210 1.095420 2.134816 2.144412 4.034846 4.537670 4.232253 6.741604 6.628916 1.754577 0.000000 6.038409 5.572705 2.128607 4.103867 2.164695 1.105362 3.505794 2.659846 2.748632 5.030583 7.152170 6.838383 2.513722 2.435640 0.000000 5.792122 5.415509 2.080437 3.495788 2.144590 1.094781 2.794885 3.352447 2.522876 4.728507 7.205347 7.264677 3.066129 2.435279 1.766600 0.000000 4.690065 3.761552 3.330067 2.078960 2.166914 2.765081 1.094066 4.368908 4.295871 3.262804 6.045018 6.499189 3.064805 2.520945 3.765151 2.549304 0.000000 4.362654 2.493495 4.107492 2.080794 2.172255 3.501276 1.089589 4.648033 5.394367 2.577859 5.240603 5.580451 2.520413 2.437963 4.315904 3.744468 1.764228 0.000000 3.574628 3.755132 2.114259 2.919494 2.763339 2.705932 3.384943 1.091078 3.359172 3.113887 4.388672 3.934090 2.220144 3.742816 3.013039 3.722450 4.187314 4.055280 0.000000 5.144574 5.495697 2.140826 4.341381 3.513162 2.725835 4.537990 1.104468 2.717706 4.813927 6.029281 5.447457 3.195197 4.276484 2.478494 3.663803 5.107861 5.352580 1.778257 0.000000 3.866105 5.026518 2.100346 3.761559 4.050134 3.378458 4.507193 1.092543 2.622320 4.093692 4.945384 4.643617 3.821368 5.054553 3.669954 4.164959 5.035211 5.369856 1.762253 1.781009 0.000000 6.297718 6.889869 2.143385 5.005150 4.203965 2.715138 5.024107 2.717574 1.104815 5.972725 7.675416 7.484651 4.554802 4.794286 2.589703 2.877458 5.049217 6.061577 3.734808 2.565514 3.035516 0.000000 5.864856 6.494287 2.104216 4.306370 4.014099 2.655547 4.339238 3.355563 1.093010 5.480627 7.496682 7.655130 4.683863 4.622283 3.131960 2.289888 4.038965 5.421473 4.194218 3.728595 3.613636 1.780258 0.000000 5.207591 6.414562 2.101687 4.451910 4.611621 3.365427 4.952044 2.629801 1.093038 5.315203 6.729841 6.776470 4.928776 5.459428 3.737701 3.541475 4.969950 6.016919 3.617138 3.048927 2.372704 1.778805 1.770191 0.000000 2.684117 3.151369 2.168003 1.018669 2.726095 2.799852 2.090570 2.763699 3.264991 2.035075 4.294322 4.747819 3.025057 3.742667 3.808749 3.169598 2.445008 2.959620 2.624742 3.807973 3.019646 4.213281 3.484265 3.475960 0.000000 2.398324 2.528140 6.297916 4.136523 5.939667 6.798137 5.189731 5.830826 7.529566 2.807003 1.090524 2.176915 5.429622 6.751115 7.522148 7.480933 6.001334 4.984118 4.965649 6.695794 5.755403 8.311211 8.017848 7.448769 4.631675 0.000000 2.357752 3.923041 6.500205 4.863988 6.802819 7.333831 6.160589 5.880543 7.514660 3.712392 1.092556 2.174896 6.305229 7.754562 8.032226 8.036108 6.900435 6.220410 5.210982 6.746206 5.480208 8.297665 8.089822 7.183434 5.013780 1.766224 0.000000 3.035864 4.127348 5.514346 4.837743 5.963745 6.329342 5.912665 4.431989 6.543893 3.894880 2.173502 1.093191 5.207444 6.909000 6.726848 7.255255 6.827814 6.131453 3.722293 5.001431 4.079401 7.051844 7.374079 6.286604 4.826117 3.086588 2.519355 0.000000 3.046561 2.809078 5.233309 4.070286 4.915573 5.658054 4.856276 4.324160 6.522139 3.012770 2.170697 1.092410 4.061499 5.721153 6.066704 6.594540 5.882617 4.840228 3.325320 4.892699 4.404963 7.028447 7.256739 6.552064 4.391339 2.534581 3.083651 1.773841 0.000000 3.780050 4.056707 6.793749 5.523875 6.661174 7.363857 6.463996 5.818530 7.982594 4.316367 2.154375 1.095410 5.829822 7.472200 7.784638 8.281106 7.445854 6.381187 4.920236 6.375452 5.662743 8.515764 8.739307 7.844395 5.809709 2.506659 2.521256 1.772683 1.769905 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9737,-.5468,-1.069;-1.709,1.7258,.3294;2.2938,-.8147,-.1227;.1519,1.005,-.7932;1.91,1.4624,.9114;2.9066,.3746,.4971;1.0754,2.0078,-.2521;1.5175,-1.5947,.8431;3.3164,-1.6513,-.7494;-1.1278,.9139,-.3819;-3.4756,-.5545,-.0101;-3.2282,-1.0694,1.4018;1.241,1.1085,1.7016;2.4855,2.2909,1.3385;3.5124,.0826,1.3743;3.5972,.8029,-.2365;1.7314,2.3289,-1.0667;.49,2.8708,.0637;.7026,-.999,1.2572;2.139,-1.9578,1.6808;1.0743,-2.4598,.3442;4.0568,-2.0295,-.0219;3.8499,-1.0807,-1.5139;2.8463,-2.5116,-1.2328;.6176,.1525,-1.0999;-3.8724,.4613,-.0057;-4.1815,-1.1905,-.5493;-2.852,-2.0958,1.3898;-2.5062,-.4416,1.9288;-4.1657,-1.0556,1.9683; 1.1852636 0.4493019 0.3904587 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= 392 392 392 392 392 MxSgAt= 30 MxSgA2= 30. 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= 380 RedAO= T EigKep= 2.12D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 392 392 392 392 392 MxSgAt= 30 MxSgA2= 30. 1 1.59009504e+00 -9.14927913e-01 3.42690531e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000199481 -0.002132570 -0.001528609 0.002080844 0.003271004 0.002820004 0.001731471 0.000823482 -0.001617912 -0.001974849 0.000157232 -0.001774061 -0.000427695 0.000074663 -0.000830479 0.000799140 -0.001351460 0.000673724 0.001396490 -0.002164853 0.000339224 -0.001702008 0.000482155 -0.000448371 0.000513742 0.000648915 0.001585928 0.000135423 -0.001037522 0.000313120 -0.001026936 -0.000278307 -0.000042295 0.000370405 0.000076019 -0.000131375 0.000857879 -0.000136606 0.000619582 -0.000659612 0.000656312 0.000520840 -0.000873117 0.000259073 0.000626314 -0.000735468 0.000403724 -0.000745312 -0.000764839 0.000479773 -0.000769688 0.001251309 0.000620650 0.000319248 0.000767297 0.000663518 0.000213730 0.000035421 -0.000517085 0.000819976 0.000437895 -0.000830862 -0.000363598 -0.000719971 -0.000522113 -0.000059559 -0.000521985 0.000477509 -0.000699259 0.000408432 -0.000806666 -0.000314829 -0.001479724 -0.000477688 0.000223763 -0.000076227 0.001490550 0.000115426 0.000877919 -0.000597866 -0.000306810 -0.000378721 -0.000697687 0.000093096 -0.000705282 0.000938375 -0.000150842 0.000582249 0.000028329 0.000499024 0.003271004 0.000973799 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -898.842724095839 -898.842724965290 -0.000000869451 -898.842724971095 -0.000000005805 -898.842724976635 -0.000000005540 -898.842724977132 -0.000000000497 -898.842724977198 -0.000000000065 -898.842724977212 -0.000000000014 -898.842724977 7 8.959774973836e+02 -3.850271666752e+03 1.186496889121e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830836931 LenY= 2830682826 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) PT39526.500S Wed Oct 2 13:43:53 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 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.253686 -0.412843 -0.107919 0.022617 -0.243230 -0.325673 -0.319620 -0.454240 -0.330603 -0.252508 -0.353966 -0.582875 0.167664 0.167888 0.148979 0.160165 0.168015 0.186989 0.166180 0.141002 0.165570 0.131679 0.153272 0.152241 0.302283 0.211349 0.201095 0.158424 0.167938 0.156446 -0.00000 -88.84934 -19.10716 -14.33605 -14.30957 -10.29833 -10.20027 -10.19718 -10.18873 -10.18024 -10.17880 -10.16533 -10.15847 -7.93611 -5.89975 -5.89596 -5.89046 -1.05533 -0.93502 -0.91753 -0.80363 -0.77655 -0.72033 -0.70153 -0.68672 -0.63559 -0.60281 -0.58192 -0.56942 -0.50362 -0.48395 -0.47322 -0.46928 -0.45528 -0.44929 -0.43833 -0.42478 -0.42329 -0.40417 -0.39368 -0.38791 -0.38189 -0.37659 -0.36356 -0.36167 -0.35109 -0.34068 -0.33432 -0.33012 -0.27788 -0.26839 -0.24436 -0.22367 0.00065 0.00482 0.01026 0.01973 0.02293 0.02668 0.03567 0.04049 0.04250 0.04822 0.05412 0.05652 0.06202 0.06804 0.07493 0.07581 0.08197 0.08878 0.09020 0.09584 0.09968 0.10202 0.10388 0.10722 0.11204 0.12037 0.12744 0.12770 0.13407 0.14193 0.14411 0.14476 0.14955 0.15574 0.15844 0.16946 0.17535 0.18095 0.18240 0.19025 0.19464 0.20118 0.20184 0.20546 0.20774 0.21689 0.22119 0.22290 0.22581 0.23329 0.23429 0.23746 0.24084 0.24936 0.25403 0.26419 0.26507 0.27162 0.27703 0.28027 0.28475 0.28778 0.29443 0.29926 0.30427 0.30864 0.31455 0.32097 0.32970 0.33501 0.33808 0.34751 0.35271 0.36006 0.36274 0.37166 0.37864 0.38697 0.39554 0.40962 0.42411 0.42589 0.43595 0.45637 0.46291 0.48556 0.50508 0.51785 0.52717 0.53051 0.54236 0.54592 0.55604 0.56412 0.57406 0.58259 0.58608 0.60056 0.60322 0.61253 0.63287 0.64076 0.64441 0.65804 0.67343 0.67485 0.67907 0.67960 0.69413 0.69856 0.70507 0.71464 0.71912 0.72980 0.73307 0.73513 0.73774 0.74814 0.75261 0.76111 0.76935 0.78536 0.80454 0.80509 0.83587 0.84605 0.85506 0.86347 0.87616 0.89348 0.90596 0.91233 0.93085 0.93730 0.96537 0.98075 0.99850 1.01707 1.03704 1.04153 1.05680 1.08585 1.10034 1.10261 1.11551 1.13330 1.14929 1.16758 1.19353 1.20177 1.21328 1.24034 1.24637 1.27952 1.30944 1.34386 1.36163 1.37851 1.39653 1.40552 1.43772 1.45320 1.46791 1.47680 1.48631 1.50444 1.52129 1.54078 1.54530 1.55100 1.55918 1.56747 1.58091 1.58554 1.59325 1.61368 1.61800 1.62241 1.62588 1.63306 1.64235 1.65667 1.65878 1.67529 1.68248 1.69228 1.70875 1.71428 1.72842 1.73057 1.74315 1.76172 1.77003 1.77778 1.78209 1.78974 1.79788 1.81272 1.82225 1.83994 1.86041 1.86848 1.88983 1.89776 1.92701 1.95432 1.96189 2.00131 2.02413 2.03207 2.03912 2.04296 2.06471 2.08119 2.08395 2.11203 2.12718 2.13442 2.16519 2.17524 2.18278 2.18636 2.21528 2.28127 2.29324 2.30173 2.30994 2.32316 2.34838 2.41053 2.43555 2.45219 2.45859 2.46525 2.47668 2.48876 2.50536 2.51128 2.52515 2.53251 2.54252 2.56296 2.57203 2.58711 2.59586 2.60156 2.60477 2.61492 2.63241 2.64301 2.64799 2.66031 2.67273 2.68097 2.69773 2.70217 2.71913 2.72746 2.75542 2.76922 2.78542 2.81097 2.82161 2.83180 2.83848 2.85470 2.87394 2.88309 2.90140 2.91551 2.93025 2.96953 2.98972 3.01883 3.07167 3.09130 3.10876 3.13287 3.15814 3.20525 3.29091 3.34737 3.35917 3.41950 3.52889 3.53338 3.61791 3.65164 3.72623 3.76040 3.77449 3.78869 3.80167 3.81060 3.81641 3.82569 3.83314 3.85350 3.87781 3.93859 4.03468 4.11830 4.16874 4.24294 4.36568 4.80547 4.86377 4.86910 4.91527 5.07956 5.23194 5.74204 7.94668 17.35105 17.47809 17.50051 23.82477 23.85404 23.86009 23.91737 23.93792 23.95009 23.96718 23.97874 35.52503 35.59569 49.98276 189.11590 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 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.255369 -0.416572 -0.090241 0.019070 -0.240451 -0.327992 -0.320552 -0.460021 -0.325931 -0.252090 -0.350819 -0.582514 0.167971 0.167299 0.146948 0.159707 0.169300 0.186707 0.164973 0.139064 0.164249 0.129668 0.152682 0.151530 0.298198 0.211088 0.201216 0.158607 0.167366 0.156173 -0.00000 1.54730544e+00 -9.05736546e-01 2.70743894e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9329 -2.3022 0.6882 4.6088 -74.0504 -85.4335 -86.3168 9.1513 -1.7961 -1.5988 7.8832 -3.4999 -4.3833 9.1513 -1.7961 -1.5988 -13.6884 -3.0661 4.3335 18.6722 -15.3840 -0.9114 7.5330 0.5457 -4.3605 4.8303 -2688.1277 -927.1235 -498.3559 61.8726 -29.5958 32.8320 3.3214 -20.2780 3.9436 -632.1665 -560.3726 -238.0659 -0.4819 4.1018 1.7666 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -898.842725 3.818E-9 3.852E-6 5.8840875,-2.8744927,-3.0095948,-6.5920048,2.0031858,-1.3856502 C01 [X(C8H18N2O1S1)] 1.5471706 0.9024805 -0.2821477 -0.000003098 -0.000003786 -0.000009046 0.000000655 -0.000004632 0.000000805 -0.000004956 -0.000001869 0.000002269 0.000011359 0.000001860 0.000006259 0.000000059 -0.000000148 0.000009088 -0.000001175 -0.000001178 -0.000001520 -0.000002577 0.000002632 -0.000001952 0.000004679 -0.000004607 0.000000379 0.000000720 0.000000171 -0.000001830 -0.000012927 0.000013678 0.000001366 0.000011400 0.000005853 0.000003871 -0.000001939 -0.000000315 -0.000003626 -0.000001033 -0.000002157 0.000000803 0.000000157 -0.000002716 0.000004060 0.000001066 -0.000003603 0.000001845 -0.000000734 -0.000000130 0.000004396 -0.000001910 0.000000935 0.000005219 -0.000001854 0.000000283 0.000004419 0.000000201 -0.000002414 -0.000000866 0.000001422 -0.000002884 -0.000002601 0.000001888 0.000000078 -0.000002750 0.000001299 -0.000001118 -0.000000605 -0.000000303 0.000000235 0.000000552 0.000000126 0.000001188 -0.000002296 -0.000003126 0.000001328 0.000000478 -0.000002968 0.000001759 -0.000002242 -0.000002243 0.000003001 -0.000005145 0.000002327 0.000000294 -0.000005088 0.000001923 -0.000001168 -0.000002029 0.000001561 -0.000000568 -0.000004212 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9831,.5501,1.034;-1.6613,-1.7999,-.2165;2.3071,.8012,.1916;.1615,-.9952,.9114;1.9705,-1.5377,-.7131;2.9464,-.4174,-.338;1.1077,-2.0199,.4577;1.5523,1.5141,-.8407;3.305,1.6837,.7946;-1.1068,-.9412,.4602;-3.4545,.4797,-.0645;-3.1716,.911,-1.4976;1.3213,-1.2384,-1.5415;2.5643,-2.3848,-1.0733;3.5744,-.173,-1.2142;3.6194,-.7941,.439;1.743,-2.285,1.3081;.5382,-2.9059,.1787;.754,.8868,-1.2404;2.1943,1.832,-1.6813;1.0884,2.4034,-.4075;4.0627,2.0244,.0662;3.8213,1.1653,1.6067;2.8148,2.567,1.2119;.6117,-.1214,1.1788;-3.8431,-.5382,-.0184;-4.1804,1.1403,.4155;-2.8039,1.9397,-1.5373;-2.4301,.2594,-1.9655;-4.0926,.8541,-2.0879; Gaussian 16 GINC-HAMILTON35 APULGAR Optimization prothiocarb CONF4 octanol EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9831,.5501,1.034;-1.6613,-1.7999,-.2165;2.3071,.8012,.1916;.1615,-.9952,.9114;1.9705,-1.5377,-.7131;2.9464,-.4174,-.338;1.1077,-2.0199,.4577;1.5523,1.5141,-.8407;3.305,1.6837,.7946;-1.1068,-.9412,.4602;-3.4545,.4797,-.0645;-3.1716,.911,-1.4976;1.3213,-1.2384,-1.5415;2.5643,-2.3848,-1.0733;3.5744,-.173,-1.2142;3.6194,-.7941,.439;1.743,-2.285,1.3081;.5383,-2.9059,.1787;.754,.8868,-1.2404;2.1943,1.832,-1.6813;1.0884,2.4034,-.4075;4.0627,2.0244,.0662;3.8213,1.1653,1.6067;2.8148,2.567,1.2119;.6117,-.1214,1.1788;-3.8431,-.5382,-.0184;-4.1804,1.1403,.4155;-2.8039,1.9397,-1.5373;-2.4301,.2594,-1.9655;-4.0926,.8541,-2.0879; Optimization prothiocarb CONF4 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 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/F/prothiocarb/neutral/gaussian/octanol/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8224 1.8377 1.2259 1.4744 1.4642 1.4623 1.4667 1.3472 1.0187 1.5324 1.5322 1.0942 1.0954 1.1054 1.0948 1.0941 1.0896 1.0911 1.1045 1.0925 1.1048 1.093 1.093 1.5231 1.0905 1.0926 1.0932 1.0924 1.0954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 99.5236 111.8865 110.549 110.4067 122.1208 113.2926 118.004 113.6788 111.3019 107.4955 109.2972 108.2429 106.5153 114.5812 110.3817 107.2203 109.2317 108.2816 106.8241 112.318 107.6654 108.0683 110.0752 110.7648 107.7871 110.824 112.1512 109.6147 108.1782 107.614 108.318 112.4729 110.0259 109.8215 108.1924 108.0614 108.1464 121.9714 112.3334 125.6386 113.7565 107.2079 104.2486 111.7315 111.4442 108.0066 111.2935 111.116 109.6423 108.5057 108.1844 107.9929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 30 -15.3809 167.2131 -75.8593 48.1831 162.547 -69.1723 54.6321 170.6344 167.331 -68.8645 47.1378 60.8838 -60.1279 179.5196 -175.5393 63.449 -56.9036 61.4612 -59.2279 -178.1579 -62.8866 176.4243 57.4943 94.3639 -144.2942 -28.1184 -56.5472 64.7947 -179.0295 -172.836 9.8716 -23.2178 159.4899 -59.2735 176.3106 60.3288 64.6649 -59.7511 -175.7328 -179.0509 56.5331 -59.4486 67.2122 -52.7395 -171.8438 -57.8061 -177.7577 63.1379 -173.4352 66.6132 -52.4912 -59.7234 61.3205 -179.3763 178.7164 -60.2397 59.0635 57.78 178.8239 -61.873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00294 0.00391 0.00423 0.00534 0.00584 0.00604 0.00622 0.01234 0.01587 0.01912 0.02811 0.03809 0.04086 0.04149 0.04437 0.04500 0.04508 0.04590 0.04719 0.04823 0.05489 0.06124 0.06163 0.06199 0.06243 0.06809 0.07172 0.08229 0.08762 0.09035 0.10685 0.11439 0.12015 0.12231 0.12471 0.12586 0.13243 0.13428 0.13830 0.14084 0.16210 0.16336 0.16453 0.16628 0.17091 0.17390 0.19249 0.19849 0.20082 0.21582 0.22673 0.22882 0.23817 0.26380 0.27531 0.27769 0.29972 0.30177 0.30187 0.30300 0.32156 0.32361 0.32779 0.33022 0.33153 0.33349 0.33364 0.33418 0.33497 0.33571 0.33663 0.33849 0.34165 0.34354 0.34598 0.35184 0.35239 0.35923 0.40121 0.42322 0.47276 0.49947 0.75051 Angle between quadratic step and forces= 68.55 degrees. 1 2 0.00005139 0.00000000 0.00000000 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 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 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 3.44388 3.47267 2.31670 2.78626 2.76689 2.76338 2.77166 2.54593 1.92501 2.89579 2.89548 2.06765 2.07004 2.08883 2.06884 2.06749 2.05902 2.06184 2.08714 2.06461 2.08780 2.06549 2.06554 2.87820 2.06079 2.06463 2.06583 2.06436 2.07002 1.73701 1.95279 1.92944 1.92696 2.13141 1.97733 2.05956 1.98407 1.94258 1.87615 1.90760 1.88919 1.85904 1.99982 1.92652 1.87135 1.90645 1.88987 1.86443 1.96032 1.87912 1.88615 1.92117 1.93321 1.88124 1.93424 1.95741 1.91314 1.88807 1.87822 1.89051 1.96302 1.92031 1.91675 1.88831 1.88603 1.88751 2.12880 1.96059 2.19281 1.98543 1.87113 1.81948 1.95008 1.94507 1.88507 1.94244 1.93934 1.91362 1.89378 1.88817 1.88483 -0.26845 2.91842 -1.32400 0.84095 2.83698 -1.20728 0.95351 2.97813 2.92048 -1.20191 0.82271 1.06262 -1.04943 3.13321 -3.06374 1.10739 -0.99316 1.07270 -1.03372 -3.10944 -1.09758 3.07919 1.00346 1.64696 -2.51841 -0.49076 -0.98694 1.13088 -3.12465 -3.01656 0.17229 -0.40523 2.78362 -1.03452 3.07720 1.05294 1.12862 -1.04285 -3.06712 -3.12503 0.98669 -1.03757 1.17307 -0.92048 -2.99924 -1.00891 -3.10246 1.10196 -3.02701 1.16262 -0.91614 -1.04237 1.07024 -3.13071 3.11919 -1.05138 1.03085 1.00845 3.12107 -1.07989 -0.00001 -0.00001 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 0.00000 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 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00004 0.00004 0.00006 0.00006 0.00006 0.00012 0.00012 0.00012 0.00009 0.00009 0.00009 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 0.00003 0.00004 0.00003 0.00006 0.00006 0.00005 0.00004 0.00005 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00005 -0.00006 -0.00006 0.00001 -0.00000 -0.00000 -0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00004 0.00004 0.00006 0.00006 0.00006 0.00012 0.00012 0.00012 0.00009 0.00009 0.00009 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 0.00003 0.00004 0.00003 0.00006 0.00006 0.00005 0.00004 0.00005 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 -0.00005 -0.00006 -0.00006 0.00001 -0.00000 -0.00000 3.44383 3.47262 2.31671 2.78626 2.76688 2.76339 2.77165 2.54596 1.92500 2.89578 2.89547 2.06765 2.07005 2.08883 2.06884 2.06749 2.05902 2.06184 2.08714 2.06461 2.08780 2.06549 2.06554 2.87820 2.06080 2.06464 2.06583 2.06436 2.07002 1.73704 1.95277 1.92943 1.92696 2.13139 1.97735 2.05955 1.98408 1.94258 1.87615 1.90760 1.88920 1.85903 1.99981 1.92653 1.87134 1.90645 1.88988 1.86443 1.96033 1.87912 1.88615 1.92117 1.93321 1.88123 1.93424 1.95742 1.91314 1.88806 1.87822 1.89050 1.96303 1.92031 1.91675 1.88831 1.88603 1.88751 2.12882 1.96060 2.19278 1.98544 1.87115 1.81950 1.95006 1.94506 1.88504 1.94244 1.93934 1.91362 1.89377 1.88818 1.88483 -0.26848 2.91840 -1.32398 0.84098 2.83699 -1.20725 0.95355 2.97817 2.92054 -1.20185 0.82277 1.06275 -1.04931 3.13333 -3.06365 1.10748 -0.99306 1.07271 -1.03371 -3.10943 -1.09754 3.07923 1.00350 1.64699 -2.51837 -0.49073 -0.98688 1.13094 -3.12460 -3.01652 0.17234 -0.40520 2.78365 -1.03453 3.07719 1.05292 1.12861 -1.04286 -3.06713 -3.12504 0.98667 -1.03760 1.17304 -0.92052 -2.99927 -1.00895 -3.10251 1.10193 -3.02705 1.16258 -0.91617 -1.04239 1.07021 -3.13074 3.11914 -1.05144 1.03079 1.00846 3.12106 -1.07989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000249 0.000051 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.477533e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 10 11 10 6 8 9 7 10 25 6 7 13 14 15 16 17 18 19 20 21 22 23 24 12 26 27 28 29 30 1.8224 1.8377 1.2259 1.4744 1.4642 1.4623 1.4667 1.3472 1.0187 1.5324 1.5322 1.0942 1.0954 1.1054 1.0948 1.0941 1.0896 1.0911 1.1045 1.0925 1.1048 1.093 1.093 1.5231 1.0905 1.0926 1.0932 1.0924 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 8 7 7 10 6 6 6 7 7 13 3 3 3 5 5 15 4 4 4 5 5 17 3 3 3 19 19 20 3 3 3 22 22 23 1 1 2 1 1 1 12 12 26 11 11 11 28 28 29 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 8 9 9 10 25 25 7 13 14 13 14 14 5 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 4 4 12 26 27 26 27 27 28 29 30 29 30 30 99.5236 111.8865 110.549 110.4067 122.1208 113.2926 118.004 113.6788 111.3019 107.4955 109.2972 108.2429 106.5153 114.5812 110.3817 107.2203 109.2317 108.2816 106.8241 112.318 107.6654 108.0683 110.0752 110.7648 107.7871 110.824 112.1512 109.6147 108.1782 107.614 108.318 112.4729 110.0259 109.8215 108.1924 108.0614 108.1464 121.9714 112.3334 125.6386 113.7565 107.2079 104.2486 111.7315 111.4442 108.0066 111.2935 111.116 109.6423 108.5057 108.1844 107.9929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 25 25 25 7 7 25 25 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 1 1 1 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 10 10 11 11 11 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 2 4 12 26 27 5 15 16 5 15 16 19 20 21 19 20 21 22 23 24 22 23 24 5 17 18 5 17 18 1 2 1 2 3 15 16 3 15 16 3 15 16 4 17 18 4 17 18 4 17 18 28 29 30 28 29 30 28 29 -15.3809 167.2131 -75.8593 48.1831 162.547 -69.1723 54.6321 170.6344 167.331 -68.8645 47.1378 60.8838 -60.1279 179.5196 -175.5393 63.449 -56.9036 61.4612 -59.2279 -178.1579 -62.8866 176.4243 57.4943 94.3639 -144.2942 -28.1184 -56.5472 64.7947 -179.0295 -172.836 9.8716 -23.2178 159.4899 -59.2735 176.3106 60.3288 64.6649 -59.7511 -175.7328 -179.0509 56.5331 -59.4486 67.2122 -52.7395 -171.8438 -57.8061 -177.7577 63.1379 -173.4352 66.6132 -52.4912 -59.7234 61.3205 -179.3763 178.7164 -60.2397 59.0635 57.78 178.8239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 868.9848827997 30 30 30 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 -0.0292281717 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.681448 0.000000 4.379326 4.762459 0.000000 2.646180 2.289706 2.889405 0.000000 4.800189 3.674982 2.530193 2.491128 0.000000 5.207504 4.812232 1.474425 3.106506 1.532388 0.000000 4.060808 2.858454 3.076968 1.466697 1.532223 2.565511 0.000000 4.116130 4.658321 1.464174 3.361679 3.082962 2.434587 3.791164 0.000000 5.413541 6.150056 1.462318 4.131810 3.798885 2.413691 4.319535 2.403184 0.000000 1.822424 1.225946 3.842221 1.347247 3.346915 4.164091 2.463245 3.845976 5.144517 0.000000 1.837656 2.904393 5.776316 4.025388 5.824207 6.469299 5.228304 5.171141 6.919520 2.793996 0.000000 2.819895 3.357246 5.734255 4.532824 5.749103 6.367048 5.543095 4.807289 6.913608 3.395153 1.523075 0.000000 4.555253 3.311585 2.852207 2.724091 1.094151 2.182563 2.157063 2.849705 4.234530 3.160722 5.285975 4.980714 0.000000 5.807983 4.351075 3.437481 3.412210 1.095420 2.134816 2.144412 4.034846 4.537670 4.232253 6.741604 6.628916 1.754577 0.000000 6.038409 5.572705 2.128607 4.103867 2.164695 1.105362 3.505794 2.659846 2.748632 5.030583 7.152170 6.838383 2.513722 2.435640 0.000000 5.792122 5.415509 2.080437 3.495788 2.144590 1.094781 2.794885 3.352447 2.522876 4.728507 7.205347 7.264677 3.066129 2.435279 1.766600 0.000000 4.690065 3.761552 3.330067 2.078960 2.166914 2.765081 1.094066 4.368908 4.295871 3.262804 6.045018 6.499189 3.064805 2.520945 3.765151 2.549304 0.000000 4.362654 2.493495 4.107492 2.080794 2.172255 3.501276 1.089589 4.648033 5.394367 2.577859 5.240603 5.580451 2.520413 2.437963 4.315904 3.744468 1.764228 0.000000 3.574628 3.755132 2.114259 2.919494 2.763339 2.705932 3.384943 1.091078 3.359172 3.113887 4.388672 3.934090 2.220144 3.742816 3.013039 3.722450 4.187314 4.055280 0.000000 5.144574 5.495697 2.140826 4.341381 3.513162 2.725835 4.537990 1.104468 2.717706 4.813927 6.029281 5.447457 3.195197 4.276484 2.478494 3.663803 5.107861 5.352580 1.778257 0.000000 3.866105 5.026518 2.100346 3.761559 4.050134 3.378458 4.507193 1.092543 2.622320 4.093692 4.945384 4.643617 3.821368 5.054553 3.669954 4.164959 5.035211 5.369856 1.762253 1.781009 0.000000 6.297718 6.889869 2.143385 5.005150 4.203965 2.715138 5.024107 2.717574 1.104815 5.972725 7.675416 7.484651 4.554802 4.794286 2.589703 2.877458 5.049217 6.061577 3.734808 2.565514 3.035516 0.000000 5.864856 6.494287 2.104216 4.306370 4.014099 2.655547 4.339238 3.355563 1.093010 5.480627 7.496682 7.655130 4.683863 4.622283 3.131960 2.289888 4.038965 5.421473 4.194218 3.728595 3.613636 1.780258 0.000000 5.207591 6.414562 2.101687 4.451910 4.611621 3.365427 4.952044 2.629801 1.093038 5.315203 6.729841 6.776470 4.928776 5.459428 3.737701 3.541475 4.969950 6.016919 3.617138 3.048927 2.372704 1.778805 1.770191 0.000000 2.684117 3.151369 2.168003 1.018669 2.726095 2.799852 2.090570 2.763699 3.264991 2.035075 4.294322 4.747819 3.025057 3.742667 3.808749 3.169598 2.445008 2.959620 2.624742 3.807973 3.019646 4.213281 3.484265 3.475960 0.000000 2.398324 2.528140 6.297916 4.136523 5.939667 6.798137 5.189731 5.830826 7.529566 2.807003 1.090524 2.176915 5.429622 6.751115 7.522148 7.480933 6.001334 4.984118 4.965649 6.695794 5.755403 8.311211 8.017848 7.448769 4.631675 0.000000 2.357752 3.923041 6.500205 4.863988 6.802819 7.333831 6.160589 5.880543 7.514660 3.712392 1.092556 2.174896 6.305229 7.754562 8.032226 8.036108 6.900435 6.220410 5.210982 6.746206 5.480208 8.297665 8.089822 7.183434 5.013780 1.766224 0.000000 3.035864 4.127348 5.514346 4.837743 5.963745 6.329342 5.912665 4.431989 6.543893 3.894880 2.173502 1.093191 5.207444 6.909000 6.726848 7.255255 6.827814 6.131453 3.722293 5.001431 4.079401 7.051844 7.374079 6.286604 4.826117 3.086588 2.519355 0.000000 3.046561 2.809078 5.233309 4.070286 4.915573 5.658054 4.856276 4.324160 6.522139 3.012770 2.170697 1.092410 4.061499 5.721153 6.066704 6.594540 5.882617 4.840228 3.325320 4.892699 4.404963 7.028447 7.256739 6.552064 4.391339 2.534581 3.083651 1.773841 0.000000 3.780050 4.056707 6.793749 5.523875 6.661174 7.363857 6.463996 5.818530 7.982594 4.316367 2.154375 1.095410 5.829822 7.472200 7.784638 8.281106 7.445854 6.381187 4.920236 6.375452 5.662743 8.515764 8.739307 7.844395 5.809709 2.506659 2.521256 1.772683 1.769905 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9737,-.5468,-1.069;-1.709,1.7258,.3294;2.2938,-.8147,-.1227;.1519,1.005,-.7932;1.91,1.4624,.9114;2.9066,.3746,.4971;1.0754,2.0078,-.2521;1.5175,-1.5947,.8431;3.3164,-1.6513,-.7494;-1.1278,.9139,-.3819;-3.4756,-.5545,-.0101;-3.2282,-1.0694,1.4018;1.241,1.1085,1.7016;2.4855,2.2909,1.3385;3.5124,.0826,1.3743;3.5972,.8029,-.2365;1.7314,2.3289,-1.0667;.49,2.8708,.0637;.7026,-.999,1.2572;2.139,-1.9578,1.6808;1.0743,-2.4598,.3442;4.0568,-2.0295,-.0219;3.8499,-1.0807,-1.5139;2.8463,-2.5116,-1.2328;.6176,.1525,-1.0999;-3.8724,.4613,-.0057;-4.1815,-1.1905,-.5493;-2.852,-2.0958,1.3898;-2.5062,-.4416,1.9288;-4.1657,-1.0556,1.9683; 1.1852636 0.4493019 0.3904587 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= 380 RedAO= T EigKep= 2.12D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 392 392 392 392 392 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.842724977236 -898.842724977 1 8.959774961401e+02 -3.850271663661e+03 1.186496887274e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830836931 LenY= 2830682826 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9277 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2650557409. 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= 72390 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.83D-14 1.08D-09 XBig12= 1.20D+02 2.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.83D-14 1.08D-09 XBig12= 1.39D+01 4.19D-01. 90 vectors produced by pass 2 Test12= 1.83D-14 1.08D-09 XBig12= 1.79D-01 5.03D-02. 90 vectors produced by pass 3 Test12= 1.83D-14 1.08D-09 XBig12= 5.40D-04 3.42D-03. 90 vectors produced by pass 4 Test12= 1.83D-14 1.08D-09 XBig12= 9.48D-07 1.02D-04. 67 vectors produced by pass 5 Test12= 1.83D-14 1.08D-09 XBig12= 1.12D-09 3.62D-06. 11 vectors produced by pass 6 Test12= 1.83D-14 1.08D-09 XBig12= 1.24D-12 1.43D-07. 3 vectors produced by pass 7 Test12= 1.83D-14 1.08D-09 XBig12= 1.33D-15 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 531 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.083 10.713 183.157 -5.826 6.848 167.678 210.574 8.469 196.294 -9.936 13.627 185.322 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20987.900S Wed Oct 2 14:28:41 2024 -88.84934 -19.10716 -14.33605 -14.30956 -10.29833 -10.20027 -10.19718 -10.18873 -10.18024 -10.17880 -10.16533 -10.15847 -7.93611 -5.89975 -5.89596 -5.89046 -1.05533 -0.93502 -0.91753 -0.80363 -0.77655 -0.72033 -0.70153 -0.68672 -0.63559 -0.60281 -0.58192 -0.56942 -0.50362 -0.48395 -0.47322 -0.46928 -0.45528 -0.44929 -0.43833 -0.42478 -0.42329 -0.40417 -0.39368 -0.38791 -0.38189 -0.37659 -0.36356 -0.36167 -0.35109 -0.34068 -0.33432 -0.33012 -0.27788 -0.26839 -0.24436 -0.22367 0.00065 0.00482 0.01026 0.01973 0.02293 0.02668 0.03567 0.04049 0.04250 0.04822 0.05412 0.05652 0.06202 0.06804 0.07493 0.07581 0.08197 0.08878 0.09020 0.09584 0.09968 0.10202 0.10388 0.10722 0.11204 0.12037 0.12744 0.12770 0.13407 0.14193 0.14411 0.14476 0.14955 0.15574 0.15844 0.16946 0.17535 0.18095 0.18240 0.19025 0.19464 0.20118 0.20184 0.20546 0.20774 0.21689 0.22119 0.22290 0.22581 0.23329 0.23429 0.23746 0.24084 0.24936 0.25403 0.26419 0.26507 0.27162 0.27703 0.28027 0.28475 0.28778 0.29443 0.29926 0.30427 0.30864 0.31455 0.32097 0.32970 0.33501 0.33808 0.34751 0.35271 0.36006 0.36274 0.37166 0.37864 0.38697 0.39554 0.40962 0.42411 0.42589 0.43595 0.45637 0.46291 0.48556 0.50508 0.51785 0.52717 0.53051 0.54236 0.54592 0.55604 0.56412 0.57406 0.58259 0.58608 0.60056 0.60322 0.61253 0.63287 0.64076 0.64441 0.65804 0.67343 0.67485 0.67907 0.67960 0.69413 0.69856 0.70507 0.71464 0.71912 0.72980 0.73307 0.73513 0.73774 0.74814 0.75261 0.76111 0.76935 0.78536 0.80454 0.80509 0.83587 0.84605 0.85506 0.86347 0.87616 0.89348 0.90596 0.91233 0.93085 0.93730 0.96537 0.98075 0.99850 1.01707 1.03704 1.04153 1.05680 1.08585 1.10034 1.10261 1.11551 1.13330 1.14929 1.16758 1.19353 1.20177 1.21328 1.24034 1.24637 1.27952 1.30944 1.34386 1.36163 1.37851 1.39653 1.40552 1.43772 1.45320 1.46791 1.47680 1.48631 1.50444 1.52129 1.54078 1.54530 1.55100 1.55918 1.56747 1.58091 1.58554 1.59325 1.61368 1.61800 1.62241 1.62588 1.63306 1.64235 1.65667 1.65878 1.67529 1.68248 1.69228 1.70875 1.71428 1.72842 1.73057 1.74315 1.76172 1.77003 1.77778 1.78209 1.78974 1.79788 1.81272 1.82225 1.83994 1.86041 1.86848 1.88983 1.89776 1.92701 1.95432 1.96189 2.00131 2.02413 2.03207 2.03912 2.04296 2.06471 2.08119 2.08395 2.11203 2.12718 2.13442 2.16519 2.17524 2.18278 2.18636 2.21528 2.28127 2.29324 2.30173 2.30994 2.32316 2.34838 2.41053 2.43555 2.45219 2.45859 2.46525 2.47668 2.48876 2.50536 2.51128 2.52515 2.53251 2.54252 2.56296 2.57203 2.58711 2.59586 2.60156 2.60477 2.61492 2.63241 2.64301 2.64799 2.66031 2.67273 2.68097 2.69773 2.70217 2.71913 2.72746 2.75542 2.76922 2.78542 2.81097 2.82161 2.83180 2.83848 2.85470 2.87394 2.88309 2.90140 2.91551 2.93025 2.96953 2.98972 3.01883 3.07167 3.09130 3.10876 3.13287 3.15814 3.20525 3.29091 3.34737 3.35917 3.41950 3.52889 3.53338 3.61791 3.65164 3.72623 3.76040 3.77449 3.78869 3.80167 3.81060 3.81641 3.82569 3.83314 3.85350 3.87781 3.93859 4.03468 4.11830 4.16874 4.24294 4.36568 4.80547 4.86377 4.86910 4.91527 5.07956 5.23194 5.74204 7.94668 17.35105 17.47809 17.50051 23.82477 23.85404 23.86009 23.91737 23.93792 23.95009 23.96718 23.97874 35.52503 35.59569 49.98276 189.11590 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 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.255369 -0.416572 -0.090241 0.019070 -0.240452 -0.327992 -0.320552 -0.460021 -0.325931 -0.252090 -0.350819 -0.582514 0.167971 0.167299 0.146948 0.159707 0.169300 0.186707 0.164973 0.139064 0.164249 0.129668 0.152682 0.151529 0.298198 0.211088 0.201216 0.158607 0.167366 0.156173 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N C C C C C C C C 0.255369 -0.416572 -0.090241 0.317267 0.094818 -0.021337 0.035455 0.008265 0.107949 -0.252090 0.061486 -0.100368 -0.00000 1.54730491e+00 -9.05736918e-01 2.70743851e-01 2.09083489e+02 1.07130219e+01 1.83156730e+02 -5.82582674e+00 6.84781816e+00 1.67677777e+02 -9.9829 -4.4718 0.0010 0.0013 0.0017 9.0110 25.0136 39.7422 51.6938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3525 39.4556 51.5983 65.0698 98.3454 110.3530 143.5501 186.1992 237.1364 255.7778 270.0899 286.0225 304.8310 315.4721 365.8065 390.7020 412.7738 431.6083 466.9199 467.3540 538.8770 647.6882 652.1386 684.1678 770.9932 775.0959 802.5810 872.2499 925.4717 931.5276 980.9458 996.5593 1047.5244 1060.7138 1070.2415 1078.5759 1083.0786 1110.7097 1120.7780 1183.9596 1188.8552 1226.0595 1267.9242 1273.8671 1281.0811 1292.2953 1307.3540 1331.1410 1376.9493 1395.5908 1408.2661 1414.4002 1445.0815 1455.6911 1468.7664 1472.0709 1479.7243 1480.8474 1482.9664 1487.2033 1489.7445 1496.2976 1497.3416 1505.6229 1538.0189 1673.7410 2915.8731 2925.0712 2932.6271 3022.6021 3033.2435 3042.3313 3045.1916 3055.0092 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174.072 53.599 124.299 0.000 0.000 0.000 0.889 2.981 41.633 0.889 2.981 31.714 172.294 47.638 50.952 1 0.593 1.985 6.243 2 0.594 1.981 5.286 3 0.596 1.977 4.755 4 0.597 1.971 4.297 5 0.604 1.950 3.487 6 0.606 1.941 3.263 7 0.616 1.910 2.756 8 0.632 1.859 2.265 9 0.656 1.784 1.824 10 0.666 1.753 1.690 11 0.674 1.728 1.596 12 0.684 1.700 1.497 13 0.696 1.665 1.390 14 0.703 1.644 1.333 15 0.739 1.543 1.097 16 0.758 1.490 0.997 17 0.777 1.442 0.917 18 0.793 1.401 0.853 19 0.824 1.323 0.746 20 0.825 1.322 0.745 21 0.894 1.164 0.568 0.822373e+20 19.915069 45.856141 0.419363e+06 5.622590 12.946492 0.100000e+01 0.000000 0.000000 0.103033e+09 8.012975 18.450557 0.190329e+07 6.279504 14.459092 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9329 -2.3022 0.6882 4.6088 -74.0504 -85.4335 -86.3168 9.1513 -1.7961 -1.5988 7.8832 -3.4999 -4.3833 9.1513 -1.7961 -1.5988 -13.6884 -3.0661 4.3335 18.6722 -15.3840 -0.9114 7.5330 0.5457 -4.3605 4.8303 -2688.1278 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -898.842725 1.666E-9 3.854E-6 0.2625833 0.2774012 -898.5653238 -898.5643796 -898.6234383 5.8840871,-2.8744907,-3.0095963,-6.5920056,2.0031888,-1.3856483 C01 [X(C8H18N2O1S1)] 1.54717 0.9024808 -0.2821476 -0.5166489 0.3459626 0.0108893 0.4336652 -0.6300328 -0.0594393 0.2047587 -0.1548124 -0.2642292 -1.1757859 -0.2107874 -0.281338 -0.3073671 -1.5358468 -0.5950323 -0.3555291 -0.698439 -0.8635501 -0.9713697 -0.1036857 0.1101101 -0.159148 -0.85709 0.0111562 0.1369621 0.0456235 -0.8215265 -1.9873875 0.1840658 -0.1141663 0.3755808 -0.7349527 0.0438924 -0.4817129 -0.0267571 -0.7076558 0.0776801 -0.0036889 0.0083885 0.0942282 -0.0074621 0.0077999 0.0600919 -0.0457905 0.0502685 0.4187711 -0.1071467 -0.2057657 -0.1233438 0.605364 0.0912747 -0.2316297 0.0427817 0.4269563 0.5149634 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-0.000002411 -0.000000869 0.000001427 -0.000002880 -0.000002610 0.000001888 0.000000077 -0.000002754 0.000001299 -0.000001118 -0.000000604 -0.000000307 0.000000241 0.000000544 0.000000133 0.000001179 -0.000002301 -0.000003131 0.000001327 0.000000477 -0.000002967 0.000001763 -0.000002241 -0.000002234 0.000002995 -0.000005149 0.000002326 0.000000290 -0.000005090 0.000001922 -0.000001167 -0.000002031 0.000001561 -0.000000568 -0.000004214 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9831,.5501,1.034;-1.6613,-1.7999,-.2165;2.3071,.8012,.1916;.1615,-.9952,.9114;1.9705,-1.5377,-.7131;2.9464,-.4174,-.338;1.1077,-2.0199,.4577;1.5523,1.5141,-.8407;3.305,1.6837,.7946;-1.1068,-.9412,.4602;-3.4545,.4797,-.0645;-3.1716,.911,-1.4976;1.3213,-1.2384,-1.5415;2.5643,-2.3848,-1.0733;3.5744,-.173,-1.2142;3.6194,-.7941,.439;1.743,-2.285,1.3081;.5382,-2.9059,.1787;.754,.8868,-1.2404;2.1943,1.832,-1.6813;1.0884,2.4034,-.4075;4.0627,2.0244,.0662;3.8213,1.1653,1.6067;2.8148,2.567,1.2119;.6117,-.1214,1.1788;-3.8431,-.5382,-.0184;-4.1804,1.1403,.4155;-2.8039,1.9397,-1.5373;-2.4301,.2594,-1.9655;-4.0926,.8541,-2.0879; Gaussian 16 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9831,.5501,1.034;-1.6613,-1.7999,-.2165;2.3071,.8012,.1916;.1615,-.9952,.9114;1.9705,-1.5377,-.7131;2.9464,-.4174,-.338;1.1077,-2.0199,.4577;1.5523,1.5141,-.8407;3.305,1.6837,.7946;-1.1068,-.9412,.4602;-3.4545,.4797,-.0645;-3.1716,.911,-1.4976;1.3213,-1.2384,-1.5415;2.5643,-2.3848,-1.0733;3.5744,-.173,-1.2142;3.6194,-.7941,.439;1.743,-2.285,1.3081;.5383,-2.9059,.1787;.754,.8868,-1.2404;2.1943,1.832,-1.6813;1.0884,2.4034,-.4075;4.0627,2.0244,.0662;3.8213,1.1653,1.6067;2.8148,2.567,1.2119;.6117,-.1214,1.1788;-3.8431,-.5382,-.0184;-4.1804,1.1403,.4155;-2.8039,1.9397,-1.5373;-2.4301,.2594,-1.9655;-4.0926,.8541,-2.0879; oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/F/prothiocarb #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 prothiocarb CONF4 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 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 868.9848827997 30 30 30 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 -0.0292281717 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.681448 0.000000 4.379326 4.762459 0.000000 2.646180 2.289706 2.889405 0.000000 4.800189 3.674982 2.530193 2.491128 0.000000 5.207504 4.812232 1.474425 3.106506 1.532388 0.000000 4.060808 2.858454 3.076968 1.466697 1.532223 2.565511 0.000000 4.116130 4.658321 1.464174 3.361679 3.082962 2.434587 3.791164 0.000000 5.413541 6.150056 1.462318 4.131810 3.798885 2.413691 4.319535 2.403184 0.000000 1.822424 1.225946 3.842221 1.347247 3.346915 4.164091 2.463245 3.845976 5.144517 0.000000 1.837656 2.904393 5.776316 4.025388 5.824207 6.469299 5.228304 5.171141 6.919520 2.793996 0.000000 2.819895 3.357246 5.734255 4.532824 5.749103 6.367048 5.543095 4.807289 6.913608 3.395153 1.523075 0.000000 4.555253 3.311585 2.852207 2.724091 1.094151 2.182563 2.157063 2.849705 4.234530 3.160722 5.285975 4.980714 0.000000 5.807983 4.351075 3.437481 3.412210 1.095420 2.134816 2.144412 4.034846 4.537670 4.232253 6.741604 6.628916 1.754577 0.000000 6.038409 5.572705 2.128607 4.103867 2.164695 1.105362 3.505794 2.659846 2.748632 5.030583 7.152170 6.838383 2.513722 2.435640 0.000000 5.792122 5.415509 2.080437 3.495788 2.144590 1.094781 2.794885 3.352447 2.522876 4.728507 7.205347 7.264677 3.066129 2.435279 1.766600 0.000000 4.690065 3.761552 3.330067 2.078960 2.166914 2.765081 1.094066 4.368908 4.295871 3.262804 6.045018 6.499189 3.064805 2.520945 3.765151 2.549304 0.000000 4.362654 2.493495 4.107492 2.080794 2.172255 3.501276 1.089589 4.648033 5.394367 2.577859 5.240603 5.580451 2.520413 2.437963 4.315904 3.744468 1.764228 0.000000 3.574628 3.755132 2.114259 2.919494 2.763339 2.705932 3.384943 1.091078 3.359172 3.113887 4.388672 3.934090 2.220144 3.742816 3.013039 3.722450 4.187314 4.055280 0.000000 5.144574 5.495697 2.140826 4.341381 3.513162 2.725835 4.537990 1.104468 2.717706 4.813927 6.029281 5.447457 3.195197 4.276484 2.478494 3.663803 5.107861 5.352580 1.778257 0.000000 3.866105 5.026518 2.100346 3.761559 4.050134 3.378458 4.507193 1.092543 2.622320 4.093692 4.945384 4.643617 3.821368 5.054553 3.669954 4.164959 5.035211 5.369856 1.762253 1.781009 0.000000 6.297718 6.889869 2.143385 5.005150 4.203965 2.715138 5.024107 2.717574 1.104815 5.972725 7.675416 7.484651 4.554802 4.794286 2.589703 2.877458 5.049217 6.061577 3.734808 2.565514 3.035516 0.000000 5.864856 6.494287 2.104216 4.306370 4.014099 2.655547 4.339238 3.355563 1.093010 5.480627 7.496682 7.655130 4.683863 4.622283 3.131960 2.289888 4.038965 5.421473 4.194218 3.728595 3.613636 1.780258 0.000000 5.207591 6.414562 2.101687 4.451910 4.611621 3.365427 4.952044 2.629801 1.093038 5.315203 6.729841 6.776470 4.928776 5.459428 3.737701 3.541475 4.969950 6.016919 3.617138 3.048927 2.372704 1.778805 1.770191 0.000000 2.684117 3.151369 2.168003 1.018669 2.726095 2.799852 2.090570 2.763699 3.264991 2.035075 4.294322 4.747819 3.025057 3.742667 3.808749 3.169598 2.445008 2.959620 2.624742 3.807973 3.019646 4.213281 3.484265 3.475960 0.000000 2.398324 2.528140 6.297916 4.136523 5.939667 6.798137 5.189731 5.830826 7.529566 2.807003 1.090524 2.176915 5.429622 6.751115 7.522148 7.480933 6.001334 4.984118 4.965649 6.695794 5.755403 8.311211 8.017848 7.448769 4.631675 0.000000 2.357752 3.923041 6.500205 4.863988 6.802819 7.333831 6.160589 5.880543 7.514660 3.712392 1.092556 2.174896 6.305229 7.754562 8.032226 8.036108 6.900435 6.220410 5.210982 6.746206 5.480208 8.297665 8.089822 7.183434 5.013780 1.766224 0.000000 3.035864 4.127348 5.514346 4.837743 5.963745 6.329342 5.912665 4.431989 6.543893 3.894880 2.173502 1.093191 5.207444 6.909000 6.726848 7.255255 6.827814 6.131453 3.722293 5.001431 4.079401 7.051844 7.374079 6.286604 4.826117 3.086588 2.519355 0.000000 3.046561 2.809078 5.233309 4.070286 4.915573 5.658054 4.856276 4.324160 6.522139 3.012770 2.170697 1.092410 4.061499 5.721153 6.066704 6.594540 5.882617 4.840228 3.325320 4.892699 4.404963 7.028447 7.256739 6.552064 4.391339 2.534581 3.083651 1.773841 0.000000 3.780050 4.056707 6.793749 5.523875 6.661174 7.363857 6.463996 5.818530 7.982594 4.316367 2.154375 1.095410 5.829822 7.472200 7.784638 8.281106 7.445854 6.381187 4.920236 6.375452 5.662743 8.515764 8.739307 7.844395 5.809709 2.506659 2.521256 1.772683 1.769905 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9737,-.5468,-1.069;-1.709,1.7258,.3294;2.2938,-.8147,-.1227;.1519,1.005,-.7932;1.91,1.4624,.9114;2.9066,.3746,.4971;1.0754,2.0078,-.2521;1.5175,-1.5947,.8431;3.3164,-1.6513,-.7494;-1.1278,.9139,-.3819;-3.4756,-.5545,-.0101;-3.2282,-1.0694,1.4018;1.241,1.1085,1.7016;2.4855,2.2909,1.3385;3.5124,.0826,1.3743;3.5972,.8029,-.2365;1.7314,2.3289,-1.0667;.49,2.8708,.0637;.7026,-.999,1.2572;2.139,-1.9578,1.6808;1.0743,-2.4598,.3442;4.0568,-2.0295,-.0219;3.8499,-1.0807,-1.5139;2.8463,-2.5116,-1.2328;.6176,.1525,-1.0999;-3.8724,.4613,-.0057;-4.1815,-1.1905,-.5493;-2.852,-2.0958,1.3898;-2.5062,-.4416,1.9288;-4.1657,-1.0556,1.9683; 1.1852636 0.4493019 0.3904587 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= 380 RedAO= T EigKep= 2.12D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 392 392 392 392 392 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.842724977235 -898.842724977 1 8.959774982641e+02 -3.850271664246e+03 1.186496885735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830836931 LenY= 2830682826 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. PT559.800S Wed Oct 2 14:30:00 2024 -88.84934 -19.10716 -14.33605 -14.30957 -10.29833 -10.20027 -10.19718 -10.18873 -10.18024 -10.17880 -10.16533 -10.15847 -7.93611 -5.89975 -5.89596 -5.89046 -1.05533 -0.93502 -0.91753 -0.80363 -0.77655 -0.72033 -0.70153 -0.68672 -0.63559 -0.60281 -0.58192 -0.56942 -0.50362 -0.48395 -0.47322 -0.46928 -0.45528 -0.44929 -0.43833 -0.42478 -0.42329 -0.40417 -0.39368 -0.38791 -0.38189 -0.37659 -0.36356 -0.36167 -0.35109 -0.34068 -0.33432 -0.33012 -0.27788 -0.26839 -0.24436 -0.22367 0.00065 0.00482 0.01026 0.01973 0.02293 0.02668 0.03567 0.04049 0.04250 0.04822 0.05412 0.05652 0.06202 0.06804 0.07493 0.07581 0.08197 0.08878 0.09020 0.09584 0.09968 0.10202 0.10388 0.10722 0.11204 0.12037 0.12744 0.12770 0.13407 0.14193 0.14411 0.14476 0.14955 0.15574 0.15844 0.16946 0.17535 0.18095 0.18240 0.19025 0.19464 0.20118 0.20184 0.20546 0.20774 0.21689 0.22119 0.22290 0.22581 0.23329 0.23429 0.23746 0.24084 0.24936 0.25403 0.26419 0.26507 0.27162 0.27703 0.28027 0.28475 0.28778 0.29443 0.29926 0.30427 0.30864 0.31455 0.32097 0.32970 0.33501 0.33808 0.34751 0.35271 0.36006 0.36274 0.37166 0.37864 0.38697 0.39554 0.40962 0.42411 0.42589 0.43595 0.45637 0.46291 0.48556 0.50508 0.51785 0.52717 0.53051 0.54236 0.54592 0.55604 0.56412 0.57406 0.58259 0.58608 0.60056 0.60322 0.61253 0.63287 0.64076 0.64441 0.65804 0.67343 0.67485 0.67907 0.67960 0.69413 0.69856 0.70507 0.71464 0.71912 0.72980 0.73307 0.73513 0.73774 0.74814 0.75261 0.76111 0.76935 0.78536 0.80454 0.80509 0.83587 0.84605 0.85506 0.86347 0.87616 0.89348 0.90596 0.91233 0.93085 0.93730 0.96537 0.98075 0.99850 1.01707 1.03704 1.04153 1.05680 1.08585 1.10034 1.10261 1.11551 1.13330 1.14929 1.16758 1.19353 1.20177 1.21328 1.24034 1.24637 1.27952 1.30944 1.34386 1.36163 1.37851 1.39653 1.40552 1.43772 1.45320 1.46791 1.47680 1.48631 1.50444 1.52129 1.54078 1.54530 1.55100 1.55918 1.56747 1.58091 1.58554 1.59325 1.61368 1.61800 1.62241 1.62588 1.63306 1.64235 1.65667 1.65878 1.67529 1.68248 1.69228 1.70875 1.71428 1.72842 1.73057 1.74315 1.76172 1.77003 1.77778 1.78209 1.78974 1.79788 1.81272 1.82225 1.83994 1.86041 1.86848 1.88983 1.89776 1.92701 1.95432 1.96189 2.00131 2.02413 2.03207 2.03912 2.04296 2.06471 2.08119 2.08395 2.11203 2.12718 2.13442 2.16519 2.17524 2.18278 2.18636 2.21528 2.28127 2.29324 2.30173 2.30994 2.32316 2.34838 2.41053 2.43555 2.45219 2.45859 2.46525 2.47668 2.48876 2.50536 2.51128 2.52515 2.53251 2.54252 2.56296 2.57203 2.58711 2.59586 2.60156 2.60477 2.61492 2.63241 2.64301 2.64799 2.66031 2.67273 2.68097 2.69773 2.70217 2.71913 2.72746 2.75542 2.76922 2.78542 2.81097 2.82161 2.83180 2.83848 2.85470 2.87394 2.88309 2.90140 2.91551 2.93025 2.96953 2.98972 3.01883 3.07167 3.09130 3.10876 3.13287 3.15814 3.20525 3.29091 3.34737 3.35917 3.41950 3.52889 3.53338 3.61791 3.65164 3.72623 3.76040 3.77449 3.78869 3.80167 3.81060 3.81641 3.82569 3.83314 3.85350 3.87781 3.93859 4.03468 4.11830 4.16874 4.24294 4.36568 4.80547 4.86377 4.86910 4.91527 5.07956 5.23194 5.74204 7.94668 17.35105 17.47809 17.50051 23.82477 23.85404 23.86009 23.91737 23.93792 23.95009 23.96718 23.97874 35.52503 35.59569 49.98276 189.11590 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 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.255369 -0.416573 -0.090241 0.019070 -0.240451 -0.327992 -0.320552 -0.460021 -0.325931 -0.252090 -0.350819 -0.582514 0.167971 0.167299 0.146948 0.159707 0.169300 0.186707 0.164973 0.139064 0.164249 0.129668 0.152682 0.151530 0.298198 0.211088 0.201216 0.158607 0.167366 0.156173 -0.00000 3.9329 -2.3022 0.6882 4.6088 -74.0504 -85.4335 -86.3168 9.1513 -1.7961 -1.5988 7.8832 -3.4999 -4.3833 9.1513 -1.7961 -1.5988 -13.6884 -3.0662 4.3335 18.6722 -15.3840 -0.9114 7.5330 0.5457 -4.3605 4.8303 -2688.1277 -927.1235 -498.3559 61.8726 -29.5958 32.8319 3.3214 -20.2780 3.9436 -632.1665 -560.3726 -238.0659 -0.4819 4.1018 1.7666 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-10-02T00:00:00.000 0 Wavefunction prothiocarb CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.842725 RMSD=1.878e-09 Dipole=1.5471709,0.9024808,-0.2821474 Quadrupole=5.8840854,-2.8744926,-3.0095927,-6.5920059,2.0031856,-1.3856506 PG=C01 [X(C8H18N2O1S1)] 0 -1.9830588902 0.5501093567 1.0340100898 0 -1.6613337911 -1.7999478723 -0.2165438859 0 2.3071336016 0.8011536439 0.1915620528 0 0.1615324978 -0.9951957486 0.9114122228 0 1.9704842679 -1.5376656022 -0.7131311009 0 2.9464169868 -0.4173900569 -0.3379638558 0 1.1077422788 -2.0199035556 0.4576934933 0 1.5522647891 1.5141313739 -0.8407366108 0 3.3050468298 1.6837076265 0.7945894999 0 -1.1067565332 -0.941216309 0.4601885333 0 -3.4545429867 0.4796986323 -0.064515412 0 -3.1715893252 0.9109863906 -1.4975844026 0 1.3212613356 -1.2384040665 -1.5414539855 0 2.5642809091 -2.3848093073 -1.0732673254 0 3.5743849408 -0.1729824645 -1.2141756634 0 3.6194141393 -0.7941220866 0.4390137304 0 1.7430092034 -2.2850319887 1.3080602184 0 0.5382498414 -2.9059170452 0.1786548829 0 0.7540121391 0.8868355732 -1.2404175369 0 2.1942945212 1.832025115 -1.6813257354 0 1.0884139911 2.40341921 -0.4075397206 0 4.0626829976 2.0244429948 0.0662327183 0 3.8212593403 1.165323219 1.6066694873 0 2.8147971264 2.5670222369 1.2118928572 0 0.6116747399 -0.1213701558 1.1787830034 0 -3.8431319064 -0.5382007553 -0.0184473661 0 -4.180350746 1.1403410543 0.4155203283 0 -2.803902382 1.9397210018 -1.5373056744 0 -2.4300624046 0.2594286171 -1.9655277024 0 -4.0925773581 0.8541001672 -2.0878956955 Gaussian 16 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9831,.5501,1.034;-1.6613,-1.7999,-.2165;2.3071,.8012,.1916;.1615,-.9952,.9114;1.9705,-1.5377,-.7131;2.9464,-.4174,-.338;1.1077,-2.0199,.4577;1.5523,1.5141,-.8407;3.305,1.6837,.7946;-1.1068,-.9412,.4602;-3.4545,.4797,-.0645;-3.1716,.911,-1.4976;1.3213,-1.2384,-1.5415;2.5643,-2.3848,-1.0733;3.5744,-.173,-1.2142;3.6194,-.7941,.439;1.743,-2.285,1.3081;.5383,-2.9059,.1787;.754,.8868,-1.2404;2.1943,1.832,-1.6813;1.0884,2.4034,-.4075;4.0627,2.0244,.0662;3.8213,1.1653,1.6067;2.8148,2.567,1.2119;.6117,-.1214,1.1788;-3.8431,-.5382,-.0184;-4.1804,1.1403,.4155;-2.8039,1.9397,-1.5373;-2.4301,.2594,-1.9655;-4.0926,.8541,-2.0879; oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/F/prothiocarb #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 prothiocarb CONF4 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 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 392 A 380 A 380 590 392 52 52 868.9848827997 30 30 30 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 -0.0292281717 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.681448 0.000000 4.379326 4.762459 0.000000 2.646180 2.289706 2.889405 0.000000 4.800189 3.674982 2.530193 2.491128 0.000000 5.207504 4.812232 1.474425 3.106506 1.532388 0.000000 4.060808 2.858454 3.076968 1.466697 1.532223 2.565511 0.000000 4.116130 4.658321 1.464174 3.361679 3.082962 2.434587 3.791164 0.000000 5.413541 6.150056 1.462318 4.131810 3.798885 2.413691 4.319535 2.403184 0.000000 1.822424 1.225946 3.842221 1.347247 3.346915 4.164091 2.463245 3.845976 5.144517 0.000000 1.837656 2.904393 5.776316 4.025388 5.824207 6.469299 5.228304 5.171141 6.919520 2.793996 0.000000 2.819895 3.357246 5.734255 4.532824 5.749103 6.367048 5.543095 4.807289 6.913608 3.395153 1.523075 0.000000 4.555253 3.311585 2.852207 2.724091 1.094151 2.182563 2.157063 2.849705 4.234530 3.160722 5.285975 4.980714 0.000000 5.807983 4.351075 3.437481 3.412210 1.095420 2.134816 2.144412 4.034846 4.537670 4.232253 6.741604 6.628916 1.754577 0.000000 6.038409 5.572705 2.128607 4.103867 2.164695 1.105362 3.505794 2.659846 2.748632 5.030583 7.152170 6.838383 2.513722 2.435640 0.000000 5.792122 5.415509 2.080437 3.495788 2.144590 1.094781 2.794885 3.352447 2.522876 4.728507 7.205347 7.264677 3.066129 2.435279 1.766600 0.000000 4.690065 3.761552 3.330067 2.078960 2.166914 2.765081 1.094066 4.368908 4.295871 3.262804 6.045018 6.499189 3.064805 2.520945 3.765151 2.549304 0.000000 4.362654 2.493495 4.107492 2.080794 2.172255 3.501276 1.089589 4.648033 5.394367 2.577859 5.240603 5.580451 2.520413 2.437963 4.315904 3.744468 1.764228 0.000000 3.574628 3.755132 2.114259 2.919494 2.763339 2.705932 3.384943 1.091078 3.359172 3.113887 4.388672 3.934090 2.220144 3.742816 3.013039 3.722450 4.187314 4.055280 0.000000 5.144574 5.495697 2.140826 4.341381 3.513162 2.725835 4.537990 1.104468 2.717706 4.813927 6.029281 5.447457 3.195197 4.276484 2.478494 3.663803 5.107861 5.352580 1.778257 0.000000 3.866105 5.026518 2.100346 3.761559 4.050134 3.378458 4.507193 1.092543 2.622320 4.093692 4.945384 4.643617 3.821368 5.054553 3.669954 4.164959 5.035211 5.369856 1.762253 1.781009 0.000000 6.297718 6.889869 2.143385 5.005150 4.203965 2.715138 5.024107 2.717574 1.104815 5.972725 7.675416 7.484651 4.554802 4.794286 2.589703 2.877458 5.049217 6.061577 3.734808 2.565514 3.035516 0.000000 5.864856 6.494287 2.104216 4.306370 4.014099 2.655547 4.339238 3.355563 1.093010 5.480627 7.496682 7.655130 4.683863 4.622283 3.131960 2.289888 4.038965 5.421473 4.194218 3.728595 3.613636 1.780258 0.000000 5.207591 6.414562 2.101687 4.451910 4.611621 3.365427 4.952044 2.629801 1.093038 5.315203 6.729841 6.776470 4.928776 5.459428 3.737701 3.541475 4.969950 6.016919 3.617138 3.048927 2.372704 1.778805 1.770191 0.000000 2.684117 3.151369 2.168003 1.018669 2.726095 2.799852 2.090570 2.763699 3.264991 2.035075 4.294322 4.747819 3.025057 3.742667 3.808749 3.169598 2.445008 2.959620 2.624742 3.807973 3.019646 4.213281 3.484265 3.475960 0.000000 2.398324 2.528140 6.297916 4.136523 5.939667 6.798137 5.189731 5.830826 7.529566 2.807003 1.090524 2.176915 5.429622 6.751115 7.522148 7.480933 6.001334 4.984118 4.965649 6.695794 5.755403 8.311211 8.017848 7.448769 4.631675 0.000000 2.357752 3.923041 6.500205 4.863988 6.802819 7.333831 6.160589 5.880543 7.514660 3.712392 1.092556 2.174896 6.305229 7.754562 8.032226 8.036108 6.900435 6.220410 5.210982 6.746206 5.480208 8.297665 8.089822 7.183434 5.013780 1.766224 0.000000 3.035864 4.127348 5.514346 4.837743 5.963745 6.329342 5.912665 4.431989 6.543893 3.894880 2.173502 1.093191 5.207444 6.909000 6.726848 7.255255 6.827814 6.131453 3.722293 5.001431 4.079401 7.051844 7.374079 6.286604 4.826117 3.086588 2.519355 0.000000 3.046561 2.809078 5.233309 4.070286 4.915573 5.658054 4.856276 4.324160 6.522139 3.012770 2.170697 1.092410 4.061499 5.721153 6.066704 6.594540 5.882617 4.840228 3.325320 4.892699 4.404963 7.028447 7.256739 6.552064 4.391339 2.534581 3.083651 1.773841 0.000000 3.780050 4.056707 6.793749 5.523875 6.661174 7.363857 6.463996 5.818530 7.982594 4.316367 2.154375 1.095410 5.829822 7.472200 7.784638 8.281106 7.445854 6.381187 4.920236 6.375452 5.662743 8.515764 8.739307 7.844395 5.809709 2.506659 2.521256 1.772683 1.769905 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9737,-.5468,-1.069;-1.709,1.7258,.3294;2.2938,-.8147,-.1227;.1519,1.005,-.7932;1.91,1.4624,.9114;2.9066,.3746,.4971;1.0754,2.0078,-.2521;1.5175,-1.5947,.8431;3.3164,-1.6513,-.7494;-1.1278,.9139,-.3819;-3.4756,-.5545,-.0101;-3.2282,-1.0694,1.4018;1.241,1.1085,1.7016;2.4855,2.2909,1.3385;3.5124,.0826,1.3743;3.5972,.8029,-.2365;1.7314,2.3289,-1.0667;.49,2.8708,.0637;.7026,-.999,1.2572;2.139,-1.9578,1.6808;1.0743,-2.4598,.3442;4.0568,-2.0295,-.0219;3.8499,-1.0807,-1.5139;2.8463,-2.5116,-1.2328;.6176,.1525,-1.0999;-3.8724,.4613,-.0057;-4.1815,-1.1905,-.5493;-2.852,-2.0958,1.3898;-2.5062,-.4416,1.9288;-4.1657,-1.0556,1.9683; 1.1852636 0.4493019 0.3904587 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= 380 RedAO= T EigKep= 2.12D-05 NBF= 380 NBsUse= 380 1.00D-06 EigRej= -1.00D+00 NBFU= 380 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= 392 392 392 392 392 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.842724977235 -898.842724977 1 8.959774982641e+02 -3.850271664246e+03 1.186496885735e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830836931 LenY= 2830682826 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 5.3948 229.82 0.0580 0.000 51 53 -0.28906 52 53 0.58708 52 54 -0.16722 -898.644468481 2 Singlet-A 5.4920 225.75 0.0127 0.000 52 53 0.19964 52 54 0.57745 52 55 -0.33534 3 Singlet-A 5.5707 222.56 0.0347 0.000 51 53 -0.32673 51 55 -0.15319 52 53 -0.12641 52 54 0.33564 52 55 0.46112 4 Singlet-A 5.6769 218.40 0.0078 0.000 50 53 -0.10775 51 53 0.43747 51 54 -0.13018 52 53 0.27460 52 55 0.38419 52 56 0.11153 5 Singlet-A 5.9140 209.64 0.0794 0.000 50 53 0.14163 50 54 -0.10098 51 54 0.43461 51 55 0.31206 52 56 0.35394 52 57 -0.11148 6 Singlet-A 5.9488 208.42 0.0094 0.000 51 54 -0.18787 51 55 -0.35107 52 56 0.48870 7 Singlet-A 5.9788 207.37 0.0410 0.000 49 53 -0.20074 49 54 0.25934 49 55 0.14431 50 53 -0.30710 50 54 0.35013 50 55 0.18522 52 56 0.23048 8 Singlet-A 5.9863 207.11 0.0365 0.000 51 53 -0.10605 51 54 -0.18914 51 55 0.17771 52 56 0.19718 52 57 0.58014 9 Singlet-A 6.0844 203.77 0.0845 0.000 51 53 0.25088 51 54 0.36866 51 55 -0.26082 51 56 -0.13239 51 57 0.14173 52 57 0.33293 52 58 -0.21805 10 Singlet-A 6.1530 201.50 0.0069 0.000 51 54 0.12857 51 55 -0.21197 52 58 0.61044 52 59 0.14152 PT9082.800S Wed Oct 2 14:49:27 2024 -88.84934 -19.10716 -14.33605 -14.30957 -10.29833 -10.20027 -10.19718 -10.18873 -10.18024 -10.17880 -10.16533 -10.15847 -7.93611 -5.89975 -5.89596 -5.89046 -1.05533 -0.93502 -0.91753 -0.80363 -0.77655 -0.72033 -0.70153 -0.68672 -0.63559 -0.60281 -0.58192 -0.56942 -0.50362 -0.48395 -0.47322 -0.46928 -0.45528 -0.44929 -0.43833 -0.42478 -0.42329 -0.40417 -0.39368 -0.38791 -0.38189 -0.37659 -0.36356 -0.36167 -0.35109 -0.34068 -0.33432 -0.33012 -0.27788 -0.26839 -0.24436 -0.22367 0.00065 0.00482 0.01026 0.01973 0.02293 0.02668 0.03567 0.04049 0.04250 0.04822 0.05412 0.05652 0.06202 0.06804 0.07493 0.07581 0.08197 0.08878 0.09020 0.09584 0.09968 0.10202 0.10388 0.10722 0.11204 0.12037 0.12744 0.12770 0.13407 0.14193 0.14411 0.14476 0.14955 0.15574 0.15844 0.16946 0.17535 0.18095 0.18240 0.19025 0.19464 0.20118 0.20184 0.20546 0.20774 0.21689 0.22119 0.22290 0.22581 0.23329 0.23429 0.23746 0.24084 0.24936 0.25403 0.26419 0.26507 0.27162 0.27703 0.28027 0.28475 0.28778 0.29443 0.29926 0.30427 0.30864 0.31455 0.32097 0.32970 0.33501 0.33808 0.34751 0.35271 0.36006 0.36274 0.37166 0.37864 0.38697 0.39554 0.40962 0.42411 0.42589 0.43595 0.45637 0.46291 0.48556 0.50508 0.51785 0.52717 0.53051 0.54236 0.54592 0.55604 0.56412 0.57406 0.58259 0.58608 0.60056 0.60322 0.61253 0.63287 0.64076 0.64441 0.65804 0.67343 0.67485 0.67907 0.67960 0.69413 0.69856 0.70507 0.71464 0.71912 0.72980 0.73307 0.73513 0.73774 0.74814 0.75261 0.76111 0.76935 0.78536 0.80454 0.80509 0.83587 0.84605 0.85506 0.86347 0.87616 0.89348 0.90596 0.91233 0.93085 0.93730 0.96537 0.98075 0.99850 1.01707 1.03704 1.04153 1.05680 1.08585 1.10034 1.10261 1.11551 1.13330 1.14929 1.16758 1.19353 1.20177 1.21328 1.24034 1.24637 1.27952 1.30944 1.34386 1.36163 1.37851 1.39653 1.40552 1.43772 1.45320 1.46791 1.47680 1.48631 1.50444 1.52129 1.54078 1.54530 1.55100 1.55918 1.56747 1.58091 1.58554 1.59325 1.61368 1.61800 1.62241 1.62588 1.63306 1.64235 1.65667 1.65878 1.67529 1.68248 1.69228 1.70875 1.71428 1.72842 1.73057 1.74315 1.76172 1.77003 1.77778 1.78209 1.78974 1.79788 1.81272 1.82225 1.83994 1.86041 1.86848 1.88983 1.89776 1.92701 1.95432 1.96189 2.00131 2.02413 2.03207 2.03912 2.04296 2.06471 2.08119 2.08395 2.11203 2.12718 2.13442 2.16519 2.17524 2.18278 2.18636 2.21528 2.28127 2.29324 2.30173 2.30994 2.32316 2.34838 2.41053 2.43555 2.45219 2.45859 2.46525 2.47668 2.48876 2.50536 2.51128 2.52515 2.53251 2.54252 2.56296 2.57203 2.58711 2.59586 2.60156 2.60477 2.61492 2.63241 2.64301 2.64799 2.66031 2.67273 2.68097 2.69773 2.70217 2.71913 2.72746 2.75542 2.76922 2.78542 2.81097 2.82161 2.83180 2.83848 2.85470 2.87394 2.88309 2.90140 2.91551 2.93025 2.96953 2.98972 3.01883 3.07167 3.09130 3.10876 3.13287 3.15814 3.20525 3.29091 3.34737 3.35917 3.41950 3.52889 3.53338 3.61791 3.65164 3.72623 3.76040 3.77449 3.78869 3.80167 3.81060 3.81641 3.82569 3.83314 3.85350 3.87781 3.93859 4.03468 4.11830 4.16874 4.24294 4.36568 4.80547 4.86377 4.86910 4.91527 5.07956 5.23194 5.74204 7.94668 17.35105 17.47809 17.50051 23.82477 23.85404 23.86009 23.91737 23.93792 23.95009 23.96718 23.97874 35.52503 35.59569 49.98276 189.11590 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 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H 0.255369 -0.416573 -0.090241 0.019070 -0.240451 -0.327992 -0.320552 -0.460021 -0.325931 -0.252090 -0.350819 -0.582514 0.167971 0.167299 0.146948 0.159707 0.169300 0.186707 0.164973 0.139064 0.164249 0.129668 0.152682 0.151530 0.298198 0.211088 0.201216 0.158607 0.167366 0.156173 -0.00000 3.9329 -2.3022 0.6882 4.6088 -74.0504 -85.4335 -86.3168 9.1513 -1.7961 -1.5988 7.8832 -3.4999 -4.3833 9.1513 -1.7961 -1.5988 -13.6884 -3.0662 4.3335 18.6722 -15.3840 -0.9114 7.5330 0.5457 -4.3605 4.8303 -2688.1277 -927.1235 -498.3559 61.8726 -29.5958 32.8319 3.3214 -20.2780 3.9436 -632.1665 -560.3726 -238.0659 -0.4819 4.1018 1.7666 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-10-02T00:00:00.000 0 Electronic spectrum prothiocarb CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.842725 RMSD=1.879e-09 PG=C01 [X(C8H18N2O1S1)] 0 -1.9830588902 0.5501093567 1.0340100898 0 -1.6613337911 -1.7999478723 -0.2165438859 0 2.3071336016 0.8011536439 0.1915620528 0 0.1615324978 -0.9951957486 0.9114122228 0 1.9704842679 -1.5376656022 -0.7131311009 0 2.9464169868 -0.4173900569 -0.3379638558 0 1.1077422788 -2.0199035556 0.4576934933 0 1.5522647891 1.5141313739 -0.8407366108 0 3.3050468298 1.6837076265 0.7945894999 0 -1.1067565332 -0.941216309 0.4601885333 0 -3.4545429867 0.4796986323 -0.064515412 0 -3.1715893252 0.9109863906 -1.4975844026 0 1.3212613356 -1.2384040665 -1.5414539855 0 2.5642809091 -2.3848093073 -1.0732673254 0 3.5743849408 -0.1729824645 -1.2141756634 0 3.6194141393 -0.7941220866 0.4390137304 0 1.7430092034 -2.2850319887 1.3080602184 0 0.5382498414 -2.9059170452 0.1786548829 0 0.7540121391 0.8868355732 -1.2404175369 0 2.1942945212 1.832025115 -1.6813257354 0 1.0884139911 2.40341921 -0.4075397206 0 4.0626829976 2.0244429948 0.0662327183 0 3.8212593403 1.165323219 1.6066694873 0 2.8147971264 2.5670222369 1.2118928572 0 0.6116747399 -0.1213701558 1.1787830034 0 -3.8431319064 -0.5382007553 -0.0184473661 0 -4.180350746 1.1403410543 0.4155203283 0 -2.803902382 1.9397210018 -1.5373056744 0 -2.4300624046 0.2594286171 -1.9655277024 0 -4.0925773581 0.8541001672 -2.0878956955 Gaussian 16 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C8H18N2OS)] 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9831,.5501,1.034;-1.6613,-1.7999,-.2165;2.3071,.8012,.1916;.1615,-.9952,.9114;1.9705,-1.5377,-.7131;2.9464,-.4174,-.338;1.1077,-2.0199,.4577;1.5523,1.5141,-.8407;3.305,1.6837,.7946;-1.1068,-.9412,.4602;-3.4545,.4797,-.0645;-3.1716,.911,-1.4976;1.3213,-1.2384,-1.5415;2.5643,-2.3848,-1.0733;3.5744,-.173,-1.2142;3.6194,-.7941,.439;1.743,-2.285,1.3081;.5383,-2.9059,.1787;.754,.8868,-1.2404;2.1943,1.832,-1.6813;1.0884,2.4034,-.4075;4.0627,2.0244,.0662;3.8213,1.1653,1.6067;2.8148,2.567,1.2119;.6117,-.1214,1.1788;-3.8431,-.5382,-.0184;-4.1804,1.1403,.4155;-2.8039,1.9397,-1.5373;-2.4301,.2594,-1.9655;-4.0926,.8541,-2.0879; oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/F/prothiocarb #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 prothiocarb CONF4 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 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 638 A 638 908 710 52 52 868.9848827997 30 30 30 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 -0.0292281717 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.681448 0.000000 4.379326 4.762459 0.000000 2.646180 2.289706 2.889405 0.000000 4.800189 3.674982 2.530193 2.491128 0.000000 5.207504 4.812232 1.474425 3.106506 1.532388 0.000000 4.060808 2.858454 3.076968 1.466697 1.532223 2.565511 0.000000 4.116130 4.658321 1.464174 3.361679 3.082962 2.434587 3.791164 0.000000 5.413541 6.150056 1.462318 4.131810 3.798885 2.413691 4.319535 2.403184 0.000000 1.822424 1.225946 3.842221 1.347247 3.346915 4.164091 2.463245 3.845976 5.144517 0.000000 1.837656 2.904393 5.776316 4.025388 5.824207 6.469299 5.228304 5.171141 6.919520 2.793996 0.000000 2.819895 3.357246 5.734255 4.532824 5.749103 6.367048 5.543095 4.807289 6.913608 3.395153 1.523075 0.000000 4.555253 3.311585 2.852207 2.724091 1.094151 2.182563 2.157063 2.849705 4.234530 3.160722 5.285975 4.980714 0.000000 5.807983 4.351075 3.437481 3.412210 1.095420 2.134816 2.144412 4.034846 4.537670 4.232253 6.741604 6.628916 1.754577 0.000000 6.038409 5.572705 2.128607 4.103867 2.164695 1.105362 3.505794 2.659846 2.748632 5.030583 7.152170 6.838383 2.513722 2.435640 0.000000 5.792122 5.415509 2.080437 3.495788 2.144590 1.094781 2.794885 3.352447 2.522876 4.728507 7.205347 7.264677 3.066129 2.435279 1.766600 0.000000 4.690065 3.761552 3.330067 2.078960 2.166914 2.765081 1.094066 4.368908 4.295871 3.262804 6.045018 6.499189 3.064805 2.520945 3.765151 2.549304 0.000000 4.362654 2.493495 4.107492 2.080794 2.172255 3.501276 1.089589 4.648033 5.394367 2.577859 5.240603 5.580451 2.520413 2.437963 4.315904 3.744468 1.764228 0.000000 3.574628 3.755132 2.114259 2.919494 2.763339 2.705932 3.384943 1.091078 3.359172 3.113887 4.388672 3.934090 2.220144 3.742816 3.013039 3.722450 4.187314 4.055280 0.000000 5.144574 5.495697 2.140826 4.341381 3.513162 2.725835 4.537990 1.104468 2.717706 4.813927 6.029281 5.447457 3.195197 4.276484 2.478494 3.663803 5.107861 5.352580 1.778257 0.000000 3.866105 5.026518 2.100346 3.761559 4.050134 3.378458 4.507193 1.092543 2.622320 4.093692 4.945384 4.643617 3.821368 5.054553 3.669954 4.164959 5.035211 5.369856 1.762253 1.781009 0.000000 6.297718 6.889869 2.143385 5.005150 4.203965 2.715138 5.024107 2.717574 1.104815 5.972725 7.675416 7.484651 4.554802 4.794286 2.589703 2.877458 5.049217 6.061577 3.734808 2.565514 3.035516 0.000000 5.864856 6.494287 2.104216 4.306370 4.014099 2.655547 4.339238 3.355563 1.093010 5.480627 7.496682 7.655130 4.683863 4.622283 3.131960 2.289888 4.038965 5.421473 4.194218 3.728595 3.613636 1.780258 0.000000 5.207591 6.414562 2.101687 4.451910 4.611621 3.365427 4.952044 2.629801 1.093038 5.315203 6.729841 6.776470 4.928776 5.459428 3.737701 3.541475 4.969950 6.016919 3.617138 3.048927 2.372704 1.778805 1.770191 0.000000 2.684117 3.151369 2.168003 1.018669 2.726095 2.799852 2.090570 2.763699 3.264991 2.035075 4.294322 4.747819 3.025057 3.742667 3.808749 3.169598 2.445008 2.959620 2.624742 3.807973 3.019646 4.213281 3.484265 3.475960 0.000000 2.398324 2.528140 6.297916 4.136523 5.939667 6.798137 5.189731 5.830826 7.529566 2.807003 1.090524 2.176915 5.429622 6.751115 7.522148 7.480933 6.001334 4.984118 4.965649 6.695794 5.755403 8.311211 8.017848 7.448769 4.631675 0.000000 2.357752 3.923041 6.500205 4.863988 6.802819 7.333831 6.160589 5.880543 7.514660 3.712392 1.092556 2.174896 6.305229 7.754562 8.032226 8.036108 6.900435 6.220410 5.210982 6.746206 5.480208 8.297665 8.089822 7.183434 5.013780 1.766224 0.000000 3.035864 4.127348 5.514346 4.837743 5.963745 6.329342 5.912665 4.431989 6.543893 3.894880 2.173502 1.093191 5.207444 6.909000 6.726848 7.255255 6.827814 6.131453 3.722293 5.001431 4.079401 7.051844 7.374079 6.286604 4.826117 3.086588 2.519355 0.000000 3.046561 2.809078 5.233309 4.070286 4.915573 5.658054 4.856276 4.324160 6.522139 3.012770 2.170697 1.092410 4.061499 5.721153 6.066704 6.594540 5.882617 4.840228 3.325320 4.892699 4.404963 7.028447 7.256739 6.552064 4.391339 2.534581 3.083651 1.773841 0.000000 3.780050 4.056707 6.793749 5.523875 6.661174 7.363857 6.463996 5.818530 7.982594 4.316367 2.154375 1.095410 5.829822 7.472200 7.784638 8.281106 7.445854 6.381187 4.920236 6.375452 5.662743 8.515764 8.739307 7.844395 5.809709 2.506659 2.521256 1.772683 1.769905 0.000000 C8H18N2OS 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 0 172.16339999999997 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;3;4;2;1;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0O0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9737,-.5468,-1.069;-1.709,1.7258,.3294;2.2938,-.8147,-.1227;.1519,1.005,-.7932;1.91,1.4624,.9114;2.9066,.3746,.4971;1.0754,2.0078,-.2521;1.5175,-1.5947,.8431;3.3164,-1.6513,-.7494;-1.1278,.9139,-.3819;-3.4756,-.5545,-.0101;-3.2282,-1.0694,1.4018;1.241,1.1085,1.7016;2.4855,2.2909,1.3385;3.5124,.0826,1.3743;3.5972,.8029,-.2365;1.7314,2.3289,-1.0667;.49,2.8708,.0637;.7026,-.999,1.2572;2.139,-1.9578,1.6808;1.0743,-2.4598,.3442;4.0568,-2.0295,-.0219;3.8499,-1.0807,-1.5139;2.8463,-2.5116,-1.2328;.6176,.1525,-1.0999;-3.8724,.4613,-.0057;-4.1815,-1.1905,-.5493;-2.852,-2.0958,1.3898;-2.5062,-.4416,1.9288;-4.1657,-1.0556,1.9683; 1.1852636 0.4493019 0.3904587 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= 638 RedAO= T EigKep= 1.38D-05 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 709 709 709 709 709 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -898.847349289883 -898.880121913008 -0.032772623125 -898.880055317276 0.000066595732 -898.880330438764 -0.000275121488 -898.880335849647 -0.000005410883 -898.880338120585 -0.000002270938 -898.880338391742 -0.000000271157 -898.880338405839 -0.000000014098 -898.880338407057 -0.000000001217 -898.880338407163 -0.000000000106 -898.880338407 10 8.958469452706e+02 -3.850354116477e+03 1.186672277530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830128751 LenY= 2829623941 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. PT7649.800S Wed Oct 2 15:04:26 2024 -88.84854 -19.10563 -14.33458 -14.30936 -10.29486 -10.19855 -10.19522 -10.18736 -10.17878 -10.17721 -10.16394 -10.15719 -7.93423 -5.89753 -5.89413 -5.88931 -1.05095 -0.93263 -0.91572 -0.80124 -0.77521 -0.71854 -0.70057 -0.68525 -0.63434 -0.60164 -0.57992 -0.56865 -0.50230 -0.48277 -0.47236 -0.46798 -0.45433 -0.44832 -0.43732 -0.42400 -0.42239 -0.40316 -0.39286 -0.38720 -0.38118 -0.37592 -0.36297 -0.36083 -0.35055 -0.34000 -0.33365 -0.32901 -0.27691 -0.26755 -0.24405 -0.22377 -0.00131 0.00332 0.00847 0.01870 0.02174 0.02490 0.03399 0.03890 0.04050 0.04643 0.05222 0.05486 0.06061 0.06556 0.07190 0.07377 0.07926 0.08673 0.08796 0.09342 0.09712 0.10005 0.10127 0.10485 0.10886 0.11790 0.12351 0.12465 0.13147 0.13932 0.14062 0.14219 0.14603 0.15189 0.15454 0.16559 0.17007 0.17458 0.17841 0.18575 0.18903 0.19099 0.19630 0.19743 0.19943 0.20896 0.21464 0.21627 0.21878 0.22419 0.22583 0.22617 0.23120 0.23904 0.24169 0.25071 0.25397 0.26051 0.26573 0.26747 0.27357 0.27581 0.27879 0.28193 0.28626 0.28978 0.29607 0.30365 0.30744 0.31304 0.31665 0.32109 0.32234 0.32769 0.33116 0.33929 0.34035 0.34706 0.34874 0.35613 0.35998 0.36245 0.37076 0.37591 0.37729 0.38858 0.40181 0.41109 0.41451 0.41934 0.42729 0.43068 0.44138 0.45530 0.46047 0.47136 0.47325 0.48075 0.48701 0.49127 0.49922 0.50808 0.51397 0.52225 0.52531 0.53452 0.53523 0.54213 0.54483 0.55758 0.56323 0.57486 0.58075 0.58688 0.59096 0.59634 0.59842 0.60316 0.60922 0.61619 0.61854 0.62079 0.62505 0.63656 0.64173 0.64699 0.64949 0.65929 0.66803 0.67156 0.67454 0.68400 0.69070 0.69501 0.70048 0.70181 0.71221 0.71729 0.71977 0.72604 0.73453 0.73892 0.74130 0.75330 0.76300 0.77395 0.77718 0.79126 0.79464 0.80418 0.81452 0.82037 0.83362 0.83809 0.84492 0.86348 0.87394 0.87704 0.88932 0.89019 0.89713 0.90978 0.91416 0.92268 0.93702 0.94777 0.95589 0.96742 0.97286 0.97492 0.98178 0.99235 1.00920 1.02089 1.02657 1.03581 1.04428 1.05510 1.06412 1.07331 1.07831 1.08129 1.08415 1.09881 1.10433 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4.36668 4.37454 4.39165 4.40413 4.41950 4.43455 4.44780 4.47050 4.48424 4.49602 4.49913 4.52546 4.53488 4.55237 4.56883 4.57268 4.58534 4.59090 4.59597 4.61208 4.63295 4.63721 4.64912 4.65670 4.67193 4.67618 4.69651 4.70230 4.71049 4.72217 4.74635 4.77627 4.80648 4.83031 4.83703 4.86986 4.88155 4.92722 4.93946 4.97172 4.97680 4.98916 5.03006 5.03407 5.07166 5.11251 5.12304 5.13278 5.14485 5.26281 5.29148 5.33859 5.37967 5.39649 5.51051 5.52301 5.55409 5.58173 5.59653 5.60975 5.63670 5.71891 5.76328 5.77457 5.77846 5.78827 5.80226 5.80554 5.82579 5.83476 5.86061 5.86914 5.88441 5.92289 5.95254 5.97005 6.25178 6.29544 6.62541 6.85860 7.15461 7.15661 7.21280 7.22951 7.24324 7.27418 7.29407 7.31488 7.33016 7.36633 7.37399 7.39866 7.40440 7.43270 7.48031 7.52996 7.55608 7.64044 7.67378 7.76097 7.77555 7.80879 7.82827 7.85650 7.96229 7.99288 7.99568 8.02645 8.03950 8.05820 8.06155 8.09761 8.13086 8.16807 8.17617 8.20366 8.25464 8.38338 8.45314 8.46436 8.58507 10.42375 10.63080 10.65212 10.66728 10.75678 10.82034 11.14087 11.28943 11.32643 11.36471 14.40715 14.45710 14.67384 14.80600 15.05920 17.51747 17.92762 17.95678 24.17011 24.27940 24.35895 24.37434 24.44951 24.45160 24.53078 25.08681 36.00055 36.13665 50.42199 189.43504 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 S O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.339716 -0.770556 -0.522491 -0.552586 -0.126360 -0.151839 0.040481 -0.397930 -0.135680 0.682189 -0.324550 -0.363246 0.158076 0.141289 0.132348 0.160361 0.160169 0.158504 0.181593 0.139096 0.173159 0.127039 0.146739 0.147699 0.267018 0.200832 0.168969 0.165816 0.177337 0.156238 -0.00000 3.8345 -2.2876 0.6349 4.5099 -74.0162 -85.2640 -86.0047 9.0858 -1.7876 -1.5721 7.7454 -3.5024 -4.2430 9.0858 -1.7876 -1.5721 -15.0318 -2.7595 3.8241 17.8823 -15.0249 -0.9962 7.0939 0.7436 -4.4061 4.6502 -2687.1504 -926.8809 -497.4248 61.5381 -28.7792 32.2310 3.0508 -19.6044 4.0171 -631.6738 -559.6058 -237.6955 -0.5738 3.9791 1.7267 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-10-02T00:00:00.000 0 Single Point prothiocarb CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-898.8803384 RMSD=6.232e-09 Dipole=1.5079569,0.8976417,-0.2619444 Quadrupole=5.7814564,-2.8726552,-2.9088011,-6.545495,1.9880108,-1.3583446 PG=C01 [X(C8H18N2O1S1)] 0 -1.9830588902 0.5501093567 1.0340100898 0 -1.6613337911 -1.7999478723 -0.2165438859 0 2.3071336016 0.8011536439 0.1915620528 0 0.1615324978 -0.9951957486 0.9114122228 0 1.9704842679 -1.5376656022 -0.7131311009 0 2.9464169868 -0.4173900569 -0.3379638558 0 1.1077422788 -2.0199035556 0.4576934933 0 1.5522647891 1.5141313739 -0.8407366108 0 3.3050468298 1.6837076265 0.7945894999 0 -1.1067565332 -0.941216309 0.4601885333 0 -3.4545429867 0.4796986323 -0.064515412 0 -3.1715893252 0.9109863906 -1.4975844026 0 1.3212613356 -1.2384040665 -1.5414539855 0 2.5642809091 -2.3848093073 -1.0732673254 0 3.5743849408 -0.1729824645 -1.2141756634 0 3.6194141393 -0.7941220866 0.4390137304 0 1.7430092034 -2.2850319887 1.3080602184 0 0.5382498414 -2.9059170452 0.1786548829 0 0.7540121391 0.8868355732 -1.2404175369 0 2.1942945212 1.832025115 -1.6813257354 0 1.0884139911 2.40341921 -0.4075397206 0 4.0626829976 2.0244429948 0.0662327183 0 3.8212593403 1.165323219 1.6066694873 0 2.8147971264 2.5670222369 1.2118928572 0 0.6116747399 -0.1213701558 1.1787830034 0 -3.8431319064 -0.5382007553 -0.0184473661 0 -4.180350746 1.1403410543 0.4155203283 0 -2.803902382 1.9397210018 -1.5373056744 0 -2.4300624046 0.2594286171 -1.9655277024 0 -4.0925773581 0.8541001672 -2.0878956955