Gaussian 16 GINC-CIBELES2-327 VALENTIN Optimization Thiamethoxam/ CONF7 octanol EM64L-G16RevC.01 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 75 75 472 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C8H10ClN5O3S)] C1[X(C8H10ClN5O3S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 281.63529999999986 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1632,-1.7956,-1.174;-1.5047,-1.1247,-.0383;1.2215,3.1638,-.4402;3.5651,-1.1559,.5371;2.2689,-2.7374,-.0944;.7553,1.2642,.8518;2.5119,1.2451,-.6137;1.424,-.76,.0782;-3.6753,.0726,.6251;2.4723,-1.5645,.1628;.5055,2.6899,.6503;1.6201,.5663,.1097;-.1474,.5949,1.7744;2.5359,2.6782,-.4091;-1.4163,.1486,1.1292;3.2541,.6695,-1.7185;-2.6625,.6474,1.3371;-3.2008,-.8576,-.1213;-.5558,2.8429,.4423;.7644,3.2189,1.5762;-.4002,1.3081,2.5613;.3717,-.2317,2.255;3.0261,2.9199,.5413;3.0913,3.1443,-1.2187;4.2792,.4307,-1.44;3.2746,1.3881,-2.5358;2.7655,-.228,-2.0904;-2.8859,1.4523,2.0239; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5097003/Gau-26169.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5097003/" chk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/octanol/CONF7/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Thiamethoxam/ CONF7 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7072 1.7297 1.719 1.388 1.4016 1.2253 1.2179 1.4614 1.3362 1.4539 1.334 1.4477 1.4501 1.3241 1.3411 1.365 1.2835 1.0923 1.0973 1.4918 1.0917 1.088 1.0963 1.0868 1.3584 1.0887 1.0885 1.0875 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 88.2033 110.3659 122.9264 115.4937 120.919 115.983 123.5964 119.4819 118.9235 109.5271 122.3198 121.5317 116.069 110.6821 107.6847 112.1239 109.2057 108.2818 108.8139 117.9117 115.7792 126.0331 113.0387 107.4859 109.4999 108.0712 111.6881 106.7644 108.9221 111.2337 108.3024 110.3775 109.1314 108.8251 123.7533 109.0722 127.1742 111.9642 108.6377 110.9905 108.6166 109.2381 107.2504 116.4996 119.4406 124.0591 120.0416 123.2566 116.6976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 28 -179.9745 -0.1456 179.399 0.1213 -44.6169 -163.92 76.4089 66.8771 -55.0003 -174.548 176.8024 3.3906 121.7726 -119.8851 -167.3547 -48.9728 69.3695 16.4519 -157.8809 -173.2899 12.3773 84.3646 -34.8045 -150.4225 -86.5823 154.2486 38.6306 6.1547 179.8417 -162.6709 11.0161 -46.9333 75.4621 -164.9869 122.3802 -115.2244 4.3266 -102.8748 137.1722 19.4874 88.6693 -31.2837 -148.9685 15.0809 -168.0894 -137.7967 48.398 -0.0687 -179.7771 -179.308 -0.0558 68.9246 -110.8724 -172.2449 7.9581 -55.0971 125.1059 0.1554 179.8488 179.9768 -0.3297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 472 A 759 490 1666.3339884628 28 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= 472 RedAO= T EigKep= 3.53D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 Berny optimization. local minimum Step number 15 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00228 0.00847 0.00955 0.01180 0.01462 0.01545 0.01885 0.02123 0.02176 0.02466 0.02607 0.02646 0.03055 0.03154 0.04474 0.05762 0.05935 0.06276 0.06644 0.07198 0.07638 0.07825 0.07914 0.08032 0.10187 0.11219 0.11526 0.11682 0.12481 0.13403 0.15753 0.15945 0.16159 0.16513 0.19118 0.21354 0.21932 0.23056 0.23840 0.24570 0.24781 0.24914 0.25142 0.25565 0.25700 0.28007 0.31186 0.31889 0.32774 0.33871 0.34072 0.34187 0.34538 0.34758 0.34966 0.34974 0.35083 0.35100 0.35195 0.35301 0.35339 0.35851 0.37741 0.38123 0.39809 0.42566 0.45342 0.47158 0.49715 0.50622 0.53063 0.57968 0.62012 0.68375 0.72312 0.92788 0.95539 -3.32834517e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.28096 3.31298 3.29836 2.65413 2.68258 2.36268 2.35084 2.79004 2.54140 2.77893 2.53288 2.76032 2.76477 2.52380 2.57331 2.60692 2.43857 2.06241 2.07291 2.83192 2.06572 2.05627 2.07121 2.05304 2.57466 2.06275 2.06056 2.05868 2.04463 1.53334 1.92535 2.13947 2.01754 2.12198 2.03282 2.15705 2.08912 2.05570 1.91619 2.12021 2.13145 2.03040 1.93357 1.86988 1.94702 1.90391 1.88891 1.92038 2.06934 2.02645 2.18174 1.97914 1.87106 1.89530 1.88686 1.94750 1.87997 1.89795 1.92551 1.88191 1.92341 1.90869 1.92564 2.15763 1.90633 2.21923 1.93476 1.89289 1.92402 1.91536 1.90606 1.89019 2.03557 2.07990 2.16769 2.10359 2.14622 2.03335 3.14126 -0.00197 3.13611 0.00132 -0.79944 -2.87435 1.30614 1.15542 -0.95591 -3.05991 3.09157 0.10569 2.15991 -2.03405 -2.93904 -0.88481 1.20441 0.24629 -2.78699 -2.99787 0.25204 1.42368 -0.65748 -2.68412 -1.62210 2.57992 0.55328 0.11816 3.14096 -2.92469 0.09811 -0.80550 1.30712 -2.85641 2.24141 -1.92915 0.19050 -1.71841 2.46090 0.39420 1.52495 -0.57893 -2.64563 0.25391 -2.93806 -2.35835 0.89942 -0.00145 -3.13723 -3.13484 -0.00024 1.23360 -1.90605 -2.97750 0.16603 -0.91329 2.23024 0.00240 3.13785 -3.14090 -0.00545 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00003 0.00002 0.00005 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00004 -0.00004 -0.00014 -0.00014 -0.00011 -0.00003 -0.00003 -0.00002 0.00003 0.00030 0.00030 0.00029 -0.00009 -0.00009 -0.00010 -0.00027 -0.00029 0.00014 0.00013 0.00019 0.00021 0.00019 -0.00019 -0.00018 -0.00020 0.00009 0.00010 -0.00005 -0.00003 0.00005 0.00005 0.00005 0.00019 0.00019 0.00018 -0.00038 -0.00038 -0.00037 -0.00052 -0.00053 -0.00052 -0.00025 -0.00022 0.00016 0.00015 -0.00004 -0.00003 -0.00003 0.00005 -0.00044 -0.00049 -0.00045 -0.00050 -0.00044 -0.00049 0.00001 0.00000 0.00006 0.00004 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 0.00003 0.00003 -0.00000 -0.00003 -0.00002 0.00004 -0.00004 -0.00004 -0.00003 0.00001 -0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00006 0.00001 -0.00000 0.00000 0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00003 0.00001 0.00004 0.00001 -0.00002 -0.00006 -0.00000 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00005 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00005 -0.00012 0.00010 0.00013 0.00010 0.00014 -0.00010 -0.00013 -0.00008 0.00001 -0.00006 -0.00002 -0.00010 -0.00017 -0.00013 -0.00021 -0.00008 0.00002 0.00004 0.00013 -0.00010 -0.00012 -0.00007 -0.00021 -0.00023 -0.00018 0.00011 0.00001 -0.00002 -0.00012 -0.00002 0.00001 -0.00005 0.00010 0.00013 0.00007 0.00011 0.00013 0.00009 -0.00002 0.00000 -0.00004 -0.00021 -0.00021 0.00020 0.00030 0.00008 0.00004 0.00011 -0.00012 0.00006 0.00008 0.00008 0.00010 0.00002 0.00004 -0.00000 0.00004 -0.00002 0.00002 0.00001 0.00007 0.00001 -0.00003 -0.00000 0.00002 0.00003 -0.00002 -0.00005 -0.00002 0.00001 -0.00003 -0.00004 -0.00007 0.00007 0.00004 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00004 0.00001 0.00001 0.00003 0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00008 0.00003 0.00001 -0.00005 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00005 -0.00000 0.00006 0.00001 0.00002 -0.00000 -0.00003 -0.00001 0.00001 -0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00006 -0.00004 -0.00008 0.00006 -0.00002 -0.00004 0.00003 -0.00013 -0.00016 -0.00010 0.00003 0.00024 0.00028 0.00018 -0.00026 -0.00023 -0.00032 -0.00035 -0.00027 0.00018 0.00026 0.00009 0.00009 0.00011 -0.00041 -0.00041 -0.00038 0.00020 0.00012 -0.00007 -0.00015 0.00003 0.00006 -0.00000 0.00029 0.00032 0.00026 -0.00027 -0.00025 -0.00028 -0.00054 -0.00053 -0.00055 -0.00046 -0.00043 0.00037 0.00045 0.00004 0.00001 0.00008 -0.00007 -0.00038 -0.00041 -0.00037 -0.00040 -0.00042 -0.00045 0.00001 0.00004 0.00004 0.00007 3.28097 3.31305 3.29837 2.65410 2.68258 2.36271 2.35088 2.79002 2.54136 2.77891 2.53288 2.76030 2.76473 2.52373 2.57339 2.60695 2.43856 2.06243 2.07293 2.83192 2.06574 2.05628 2.07122 2.05305 2.57465 2.06276 2.06058 2.05868 2.04463 1.53333 1.92539 2.13948 2.01755 2.12201 2.03285 2.15706 2.08911 2.05567 1.91619 2.12020 2.13148 2.03038 1.93360 1.86989 1.94706 1.90391 1.88891 1.92030 2.06937 2.02646 2.18169 1.97915 1.87108 1.89532 1.88685 1.94750 1.87993 1.89797 1.92552 1.88193 1.92342 1.90870 1.92558 2.15758 1.90633 2.21928 1.93477 1.89291 1.92402 1.91533 1.90604 1.89020 2.03557 2.07988 2.16772 2.10356 2.14624 2.03336 3.14120 -0.00201 3.13602 0.00138 -0.79946 -2.87439 1.30616 1.15529 -0.95607 -3.06001 3.09160 0.10593 2.16019 -2.03387 -2.93930 -0.88504 1.20409 0.24594 -2.78726 -2.99769 0.25230 1.42377 -0.65739 -2.68400 -1.62251 2.57951 0.55290 0.11836 3.14108 -2.92475 0.09796 -0.80547 1.30718 -2.85641 2.24170 -1.92883 0.19076 -1.71868 2.46065 0.39392 1.52440 -0.57945 -2.64618 0.25344 -2.93849 -2.35798 0.89987 -0.00142 -3.13722 -3.13476 -0.00031 1.23322 -1.90647 -2.97787 0.16564 -0.91371 2.22979 0.00241 3.13789 -3.14087 -0.00539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001461 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.664185e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7362 1.7532 1.7454 1.4045 1.4196 1.2503 1.244 1.4764 1.3449 1.4705 1.3403 1.4607 1.4631 1.3355 1.3617 1.3795 1.2904 1.0914 1.0969 1.4986 1.0931 1.0881 1.096 1.0864 1.3625 1.0916 1.0904 1.0894 1.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 87.8537 110.3144 122.5827 115.5967 121.5807 116.4722 123.59 119.6978 117.783 109.7897 121.479 122.1232 116.3331 110.7854 107.1363 111.5562 109.0857 108.2265 110.0296 118.5646 116.1068 125.0046 113.3965 107.204 108.5925 108.1088 111.5832 107.7144 108.7446 110.3234 107.8257 110.2034 109.3602 110.331 123.6231 109.2244 127.1524 110.8537 108.4548 110.2383 109.742 109.2089 108.2997 116.6297 119.1697 124.1997 120.527 122.9695 116.5023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 179.9809 -0.1129 179.6858 0.0757 -45.8047 -164.688 74.836 66.2005 -54.7698 -175.3198 177.1339 6.0553 123.754 -116.5426 -168.3946 -50.6959 69.0074 14.1112 -159.6826 -171.7654 14.4408 81.571 -37.6709 -153.7887 -92.9396 147.8185 31.7007 6.7702 179.9638 -167.5722 5.6214 -46.1517 74.8924 -163.6603 128.4235 -110.5324 10.9149 -98.4578 140.9991 22.5859 87.3729 -33.1701 -151.5834 14.5479 -168.3383 -135.1233 51.5332 -0.0833 -179.75 -179.6133 -0.0136 70.68 -109.2089 -170.5981 9.513 -52.3277 127.7834 0.1375 179.7856 -179.9605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0313201031 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1632,-1.7956,-1.174;-1.5047,-1.1247,-.0383;1.2215,3.1638,-.4402;3.5651,-1.1558,.5371;2.2689,-2.7374,-.0944;.7553,1.2642,.8518;2.5119,1.2451,-.6137;1.424,-.76,.0782;-3.6753,.0725,.6251;2.4723,-1.5645,.1628;.5055,2.6899,.6504;1.6201,.5663,.1097;-.1474,.5949,1.7744;2.5359,2.6782,-.4091;-1.4162,.1486,1.1292;3.2541,.6695,-1.7185;-2.6625,.6474,1.3371;-3.2008,-.8576,-.1213;-.5558,2.8429,.4423;.7644,3.2189,1.5762;-.4002,1.3081,2.5613;.3717,-.2317,2.255;3.0261,2.9199,.5413;3.0913,3.1443,-1.2187;4.2792,.4307,-1.4399;3.2746,1.3881,-2.5358;2.7655,-.228,-2.0904;-2.8859,1.4523,2.0239; 0.000000 2.967810 0.000000 7.357297 5.097550 0.000000 7.941265 5.102388 5.010653 0.000000 6.589737 4.104112 6.003369 2.140110 0.000000 6.136627 3.406826 2.344219 3.721595 4.381619 0.000000 7.356485 4.698985 2.318708 2.863252 4.023592 2.287753 0.000000 5.818747 2.953609 3.963025 2.225187 2.157280 2.267739 2.383853 0.000000 2.639153 2.566169 5.888116 7.344381 6.614161 4.593661 6.418076 5.195698 0.000000 6.772771 4.006248 4.927940 1.225253 1.217878 3.379923 2.915231 1.324120 6.378599 0.000000 6.726471 4.366514 1.388039 4.915678 5.754995 1.461443 2.776875 3.615620 4.932589 4.712317 0.000000 6.377578 3.556076 2.684785 2.632782 3.373009 1.336219 1.333987 1.341078 5.343289 2.295525 2.458503 0.000000 5.525840 2.843439 3.657521 4.286986 4.520493 1.453895 3.632841 2.679897 3.747009 3.758008 2.465499 2.428112 0.000000 8.091869 5.561086 1.401581 4.080926 5.431240 2.599960 1.447743 3.646147 6.814558 4.281478 2.290233 2.359593 4.038228 0.000000 4.078041 1.729735 4.302605 5.183210 4.837993 2.457052 4.435158 3.161800 2.315855 4.357641 3.221925 3.230030 1.491848 4.938072 0.000000 7.835189 5.356158 3.462221 2.918243 3.900649 3.633758 1.450107 2.936114 7.339351 3.023442 4.153151 2.454204 4.876043 2.503036 5.494804 0.000000 3.811374 2.524461 4.957528 6.532610 6.150227 3.506781 5.562203 4.501716 1.364980 5.712957 3.831425 4.455775 2.553433 5.847819 1.358430 6.659146 0.000000 1.707161 1.719046 5.985852 6.804382 5.783777 4.593433 6.107326 4.630151 1.283536 5.724018 5.188162 5.032098 3.876453 6.744958 2.400134 6.822703 2.163760 0.000000 6.094377 4.107677 2.010200 5.742887 6.277461 2.092648 3.616503 4.127078 4.176037 5.354665 1.092293 3.166686 2.644732 3.211065 2.910558 4.889635 3.171574 4.583342 0.000000 7.549256 5.159711 2.068319 5.297368 6.366477 2.084700 3.427130 4.302389 5.524092 5.272137 1.097299 3.149435 2.784979 2.715118 3.792403 4.853169 4.291136 5.934870 1.780516 0.000000 6.143787 3.727781 3.883648 5.088444 5.526587 2.063861 4.308738 3.710867 4.000200 4.717615 2.526132 3.262223 1.091726 4.395560 2.104261 5.663811 2.655770 4.441837 2.621028 2.444996 0.000000 5.896607 3.094762 4.417663 3.742014 3.923946 2.086534 3.871810 2.474818 4.373520 3.250506 3.335960 2.607183 1.088005 4.499793 2.146868 4.990881 3.289702 4.336083 3.687721 3.538621 1.749523 0.000000 8.767260 6.101044 2.068657 4.111238 5.743024 2.827442 2.098377 4.040111 7.281719 4.534274 2.533430 2.775319 4.122730 1.096313 5.268807 3.197346 6.177220 7.313204 3.584137 2.505113 4.291610 4.462620 0.000000 8.776839 6.382849 2.025414 4.668889 6.044391 3.643986 2.075684 4.439034 7.656516 4.946151 3.222734 3.251925 5.093769 1.086815 5.899541 2.530056 6.772958 7.537245 4.018852 3.637440 5.463535 5.555144 1.775389 0.000000 8.735052 6.151163 4.221183 2.633567 3.986023 4.285370 2.114035 3.445922 8.225974 3.132796 4.869717 3.080682 5.472930 3.025344 6.254412 1.088727 7.479732 7.703810 5.721782 5.405991 6.219046 5.418425 3.419301 2.970486 0.000000 8.204319 5.949177 3.429201 3.999812 4.898076 4.223482 2.072785 3.856367 7.747437 4.079672 4.417473 3.226652 5.560226 2.594768 6.080449 1.088471 7.127212 7.266588 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5.038084 0.000000 7.067669 4.437009 6.075271 2.176037 0.000000 6.228583 3.460001 2.371540 3.727062 4.434228 0.000000 7.585015 4.859065 2.341252 2.892099 4.054916 2.308447 0.000000 6.106008 3.170757 4.008416 2.263327 2.192078 2.296674 2.396845 0.000000 2.667983 2.592653 5.927611 7.528712 6.934402 4.628373 6.545275 5.397512 0.000000 7.145812 4.271605 4.964376 1.250277 1.244012 3.393073 2.927002 1.335538 6.604361 0.000000 6.780603 4.402550 1.404503 4.917680 5.823159 1.476426 2.797462 3.660484 4.930937 4.736400 0.000000 6.587849 3.707398 2.708122 2.654589 3.418549 1.344853 1.340340 1.361739 5.468099 2.309422 2.475277 0.000000 5.592205 2.868603 3.702395 4.286848 4.590798 1.470544 3.670016 2.732141 3.771118 3.781472 2.493662 2.458157 0.000000 8.265131 5.691565 1.419560 4.095181 5.475301 2.641618 1.460699 3.682136 6.898379 4.301074 2.317788 2.382356 4.091888 0.000000 4.136198 1.753153 4.345903 5.297897 5.046723 2.481623 4.527653 3.309838 2.333290 4.502341 3.230568 3.322398 1.498590 5.013487 0.000000 8.204921 5.600778 3.538965 2.903881 3.885844 3.673130 1.463055 2.934972 7.573170 3.000194 4.214866 2.471208 4.927872 2.528182 5.647069 0.000000 3.858839 2.550058 4.982297 6.636685 6.384394 3.522256 5.646288 4.656089 1.379520 5.864343 3.818219 4.541694 2.562856 5.901693 1.362452 6.823656 0.000000 1.736210 1.745419 6.049865 7.064502 6.162262 4.647582 6.274605 4.864902 1.290433 6.009366 5.208974 5.190581 3.910340 6.867188 2.427105 7.104284 2.184884 0.000000 6.106918 4.109506 2.016689 5.764773 6.374009 2.103500 3.641691 4.185978 4.158989 5.400157 1.091381 3.191797 2.680259 3.234466 2.910166 4.976069 3.158970 4.572516 0.000000 7.583151 5.187427 2.075576 5.244971 6.399210 2.096715 3.422188 4.328831 5.496198 5.259169 1.096939 3.145717 2.807247 2.719233 3.785727 4.868069 4.251542 5.936569 1.792894 0.000000 6.206684 3.754283 3.932811 5.011295 5.554295 2.075659 4.318945 3.738887 4.025669 4.691289 2.564286 3.266332 1.093135 4.427732 2.111651 5.684150 2.667434 4.475168 2.698087 2.469094 0.000000 5.953555 3.095847 4.451657 3.696232 3.912018 2.089713 3.873359 2.451768 4.402525 3.204523 3.365924 2.593262 1.088133 4.540310 2.151626 4.972416 3.310145 4.363568 3.719954 3.584106 1.761484 0.000000 8.912250 6.217636 2.072974 4.093811 5.770292 2.864261 2.107307 4.072688 7.326015 4.536631 2.542356 2.791366 4.163172 1.096036 5.319447 3.188185 6.191719 7.406091 3.588227 2.488010 4.294300 4.513241 0.000000 8.951243 6.509041 2.034624 4.701981 6.083836 3.678585 2.089526 4.466348 7.738402 4.969532 3.245997 3.270887 5.143197 1.086424 5.970817 2.566736 6.824673 7.657635 4.034365 3.645438 5.496674 5.589148 1.791383 0.000000 9.092386 6.370133 4.264280 2.558227 3.931408 4.270495 2.114012 3.410306 8.406630 3.066936 4.875232 3.057237 5.455316 3.027206 6.348500 1.091559 7.577203 7.951735 5.753653 5.350983 6.147945 5.336204 3.368823 3.023128 0.000000 8.599722 6.206961 3.538549 3.983311 4.884862 4.290802 2.083153 3.867242 8.020570 4.062195 4.516733 3.257720 5.646051 2.625492 6.263276 1.090403 7.332763 7.576321 5.195594 5.207114 6.351530 5.841331 3.441250 2.232598 1.784536 0.000000 7.599072 5.100809 4.159521 2.883161 3.209954 3.901164 2.104769 2.584995 7.288195 2.597727 4.669312 2.616837 4.965084 3.392345 5.471701 1.089406 6.689838 6.652556 5.290299 5.442425 5.865023 4.925030 4.106735 3.528481 1.777864 1.766847 0.000000 4.775184 3.604926 5.096570 7.159933 7.161849 3.836155 6.064289 5.346680 2.128081 6.529949 3.839869 5.034249 2.891225 6.092764 2.164279 7.357927 1.081973 3.186603 3.139811 4.023626 2.562892 3.705984 6.246876 7.031000 8.067739 7.837279 7.361866 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.698,.7878,1.1222;-1.8801,.7661,.0274;1.9343,-2.6164,.8962;3.2703,1.8839,-.9327;1.7258,3.3175,-.3901;.9938,-1.0501,-.6159;2.7762,-.4391,.7178;1.2563,1.1876,-.1702;-3.6315,-1.085,-.4505;2.1289,2.1452,-.4946;1.0957,-2.469,-.2208;1.7282,-.0829,-.038;-.0558,-.7376,-1.5973;3.122,-1.8582,.7242;-1.4159,-.5868,-.9864;3.4872,.4842,1.6024;-2.472,-1.4387,-1.109;-3.4569,.0317,.1723;.1075,-2.8305,.0691;1.4667,-3.039,-1.0814;-.0923,-1.5682,-2.3071;.2375,.1547,-2.1467;3.6155,-2.1318,-.2154;3.7744,-2.0661,1.5677;4.3941,.8594,1.1245;3.7464,-.0465,2.5189;2.8457,1.325,1.8637;-2.4516,-2.3535,-1.6864; 0.5579978 0.2105414 0.1756685 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= 483 481 483 483 483 MxSgAt= 28 MxSgA2= 28. 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= 472 RedAO= T EigKep= 3.61D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 484 484 484 484 484 MxSgAt= 28 MxSgA2= 28. 1 1.88067872e+00 -3.95858572e+00 1.24731895e-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 17 16 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.009935649 -0.008437095 -0.009529627 0.010073404 -0.009676941 -0.006309779 -0.004967865 0.009820707 -0.007510812 0.029647115 0.009135082 0.009091327 -0.003998869 -0.033847878 -0.007432552 -0.000778926 0.001001644 0.003808642 0.003941614 -0.000285373 -0.001801159 -0.012999201 -0.001621972 -0.002120495 -0.011972985 0.005607909 0.002480920 -0.010197863 0.012507227 -0.001218278 -0.008472467 0.003901870 0.007579328 0.001505268 0.003430951 -0.000057369 -0.003176630 -0.002077573 0.008038152 0.013703016 0.004006810 -0.001575910 0.002752922 0.003122888 0.004743656 0.003336876 -0.002348340 -0.006936878 0.001563576 0.007682607 0.007336870 0.000054704 -0.001744976 -0.001135544 -0.000041302 -0.000044623 -0.001176811 0.001367147 0.000599054 0.000222811 -0.000306843 0.000985884 0.000600945 0.000818824 -0.000714519 -0.000803909 -0.001537966 -0.000224891 0.001445879 -0.000748837 0.000189922 -0.000385089 0.001505841 -0.001103156 0.002329927 -0.000290778 0.001758311 -0.001259568 -0.000796831 -0.002131055 0.001058839 -0.000047294 0.000507527 0.000516482 0.033847878 0.007146290 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1668.87376353010 -1668.87376605838 -0.000002528277 -1668.87376606240 -0.000000004020 -1668.87376609650 -0.000000034105 -1668.87376610258 -0.000000006081 -1668.87376610298 -0.000000000400 -1668.87376610305 -0.000000000061 -1668.87376610312 -0.000000000071 -1668.87376610 8 1.664159809615e+03 -7.213376249441e+03 2.240327140143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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) PT58322.500S 2023-05-19T15:36:13.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.504233 0.193307 -0.170736 -0.170471 -0.159113 0.090888 -0.090874 -0.008316 -0.042389 -0.168601 -0.080165 -0.355208 -1.256734 -0.100216 0.902493 -0.253466 -0.322705 -0.571631 0.216900 0.201219 0.225233 0.246221 0.208748 0.208321 0.206530 0.177558 0.198582 0.170391 -0.00000 -101.58109 -88.90400 -19.16765 -19.14353 -19.14122 -14.56682 -14.38132 -14.37874 -14.34505 -14.33835 -10.32242 -10.29987 -10.27736 -10.27455 -10.23884 -10.22696 -10.21990 -10.20955 -9.49541 -7.98964 -7.26029 -7.25015 -7.24972 -5.95257 -5.94884 -5.94543 -1.23138 -1.10484 -1.04245 -1.02533 -0.99975 -0.96240 -0.93885 -0.88197 -0.83365 -0.77998 -0.76519 -0.74410 -0.72779 -0.69241 -0.65010 -0.60119 -0.58858 -0.57257 -0.56766 -0.56424 -0.53826 -0.53148 -0.51869 -0.51279 -0.50243 -0.49165 -0.47518 -0.46697 -0.45722 -0.44905 -0.44250 -0.43504 -0.41810 -0.40367 -0.39706 -0.38487 -0.37636 -0.35785 -0.34265 -0.33964 -0.31853 -0.31573 -0.31112 -0.30768 -0.30359 -0.28497 -0.27232 -0.26674 -0.25815 -0.07078 -0.05077 -0.01097 -0.00763 -0.00207 0.00702 0.01465 0.01668 0.01917 0.02080 0.03462 0.03735 0.04271 0.04844 0.05277 0.05613 0.05849 0.06084 0.06973 0.07442 0.07638 0.07999 0.08728 0.08931 0.09267 0.10046 0.10602 0.10836 0.11262 0.12079 0.12149 0.12639 0.13272 0.13455 0.13639 0.14115 0.14503 0.14793 0.15383 0.15527 0.16077 0.16098 0.16536 0.16990 0.17322 0.17876 0.18178 0.18293 0.18471 0.19245 0.19451 0.19690 0.20590 0.20923 0.21189 0.21451 0.21791 0.22054 0.22798 0.22922 0.23118 0.23469 0.23791 0.24544 0.24802 0.25142 0.25755 0.25905 0.26517 0.26810 0.27303 0.27552 0.28023 0.28408 0.28961 0.29088 0.29797 0.30352 0.30525 0.31189 0.31535 0.32000 0.32491 0.32931 0.32968 0.33485 0.33985 0.34552 0.34878 0.35387 0.35665 0.35939 0.36570 0.37164 0.37744 0.38112 0.38667 0.39401 0.39627 0.40696 0.41299 0.41741 0.43171 0.44239 0.45505 0.46497 0.46884 0.47658 0.47953 0.48925 0.49798 0.50308 0.51112 0.52224 0.54367 0.55058 0.55157 0.56441 0.56623 0.57427 0.59029 0.60053 0.61147 0.62383 0.63759 0.64479 0.65504 0.66209 0.66497 0.67603 0.68197 0.68252 0.69870 0.70314 0.70684 0.71637 0.71996 0.72819 0.73176 0.73423 0.74638 0.76716 0.76922 0.77588 0.78488 0.80652 0.81317 0.82569 0.83800 0.84618 0.84820 0.85676 0.86282 0.86689 0.87824 0.88463 0.89164 0.90185 0.90717 0.91449 0.92349 0.93304 0.94138 0.94664 0.95378 0.96621 0.97482 0.97944 1.00334 1.00837 1.01786 1.03237 1.03820 1.04913 1.05488 1.07951 1.10941 1.11442 1.11880 1.14660 1.14811 1.16280 1.17579 1.18879 1.19455 1.20284 1.21089 1.21408 1.22049 1.23086 1.24190 1.26359 1.27245 1.29385 1.29809 1.32136 1.34543 1.35059 1.36419 1.38212 1.41717 1.42885 1.43150 1.44413 1.46159 1.46553 1.48682 1.49900 1.50788 1.52576 1.53530 1.54786 1.56348 1.57560 1.59336 1.60631 1.61665 1.62494 1.63725 1.65453 1.65708 1.67198 1.68987 1.69448 1.70512 1.71476 1.72037 1.73235 1.74380 1.74668 1.76143 1.77564 1.78044 1.79300 1.80461 1.82231 1.83024 1.83505 1.84001 1.86611 1.87861 1.90569 1.90805 1.91391 1.92136 1.93789 1.96680 1.97546 1.98868 2.00308 2.02587 2.04050 2.05925 2.10090 2.11192 2.13136 2.14121 2.14533 2.18479 2.19545 2.21356 2.22443 2.22944 2.25215 2.27452 2.28864 2.31587 2.36167 2.36811 2.38617 2.39965 2.40581 2.43406 2.44273 2.45345 2.45781 2.46266 2.49252 2.49467 2.49839 2.53100 2.54824 2.56517 2.57492 2.59193 2.59980 2.62066 2.63567 2.65946 2.66994 2.69806 2.71807 2.71903 2.73785 2.74142 2.75443 2.79876 2.81421 2.81882 2.83080 2.84031 2.84481 2.86282 2.86751 2.87347 2.89093 2.90040 2.90620 2.92791 2.94895 2.97377 2.99687 3.00976 3.01864 3.03189 3.04384 3.05399 3.10042 3.14725 3.15537 3.16645 3.21410 3.24712 3.26744 3.28332 3.30083 3.34540 3.41034 3.49778 3.51499 3.54963 3.55779 3.62104 3.63276 3.67986 3.70102 3.72423 3.74924 3.77521 3.78057 3.78729 3.82519 3.83893 3.86147 3.86531 3.91819 3.97776 3.99518 4.02319 4.04329 4.07027 4.13345 4.27523 4.39001 4.44978 4.53110 4.80050 4.81192 4.87660 4.93509 5.02959 5.06417 5.07557 5.09497 5.13248 5.16787 5.19723 5.38599 5.66926 5.83442 6.20529 7.95910 9.76436 17.28368 17.46816 17.49783 23.66201 23.71257 23.77601 23.83660 23.85140 23.91459 23.94659 24.11379 25.80522 25.96607 26.52924 35.34339 35.45342 35.57911 35.60611 35.64962 49.89424 49.90384 49.98365 189.12334 215.75528 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.530028 0.174080 -0.181117 -0.175927 -0.166938 0.111350 -0.114804 -0.002176 -0.029076 -0.186747 -0.086649 -0.415833 -1.239406 -0.092110 0.916962 -0.251854 -0.310232 -0.576327 0.220944 0.205918 0.225914 0.248705 0.211555 0.211107 0.212539 0.181883 0.202145 0.176065 -0.00000 1.51501814e+00 -4.19408789e+00 4.16333501e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8508 -10.6603 0.1058 11.3350 -128.5343 -135.6459 -110.5825 -25.2949 13.0797 13.0953 -3.6134 -10.7250 14.3384 -25.2949 13.0797 13.0953 136.0202 -91.3068 2.2903 -31.6496 -41.3999 62.5707 15.9327 -6.2358 -5.0066 14.6860 -5567.0988 -2024.8342 -643.4081 -373.6211 135.3672 -170.4139 97.7400 20.1848 12.0630 -1282.2774 -953.8968 -397.5112 54.6436 27.2800 -14.1759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1668.8737661 8.273E-9 1.441E-5 -12.9872186,-0.4368655,13.4240841,19.5598526,-7.7131777,4.3164637 C01 [X(C8H10Cl1N5O3S1)] 0.4638302 4.3988073 0.5681038 -0.000000825 -0.000006503 0.000019569 -0.000001695 -0.000007194 0.000002203 0.000000378 -0.000007444 0.000008555 0.000024221 0.000010198 0.000009659 -0.000004821 -0.000031049 0.000007336 -0.000005512 -0.000006365 -0.000008301 0.000026723 0.000027283 -0.000034039 0.000006829 -0.000008883 -0.000010698 -0.000010470 0.000021348 0.000023433 -0.000020638 0.000031230 0.000015232 0.000017301 -0.000001279 -0.000038139 -0.000023150 -0.000015965 0.000034119 0.000010336 0.000013030 -0.000016796 -0.000022522 -0.000023158 -0.000017293 0.000012728 0.000012275 0.000013948 -0.000023259 -0.000005214 0.000010157 -0.000001523 0.000002147 0.000007926 0.000010607 -0.000023523 0.000007047 -0.000005201 0.000003605 -0.000004344 -0.000005867 0.000008811 -0.000003033 0.000005696 0.000009692 0.000006490 0.000002534 0.000008987 0.000012042 0.000007086 0.000007662 -0.000014100 0.000000981 -0.000002589 -0.000014321 0.000002635 -0.000004303 -0.000009986 -0.000001059 -0.000008121 -0.000011568 -0.000002618 -0.000013116 0.000003434 0.000001105 0.000008437 0.000001468 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4518,-1.6873,-1.0936;-1.6637,-1.1333,-.0647;1.1764,3.1683,-.4835;3.6504,-1.0819,.6109;2.4653,-2.7572,-.113;.7245,1.2197,.7905;2.5231,1.2608,-.656;1.4886,-.7982,.0038;-3.7768,.1447,.7247;2.5817,-1.5493,.1609;.4618,2.6619,.6144;1.6349,.5546,.0575;-.1629,.5228,1.7336;2.5187,2.7073,-.4528;-1.4797,.1327,1.1341;3.3831,.676,-1.685;-2.7003,.6736,1.4062;-3.3758,-.7943,-.0644;-.5989,2.8082,.4029;.7338,3.1763,1.5443;-.3568,1.2088,2.5623;.3657,-.3397,2.1345;2.9848,2.9561,.5075;3.0538,3.1871,-1.2676;4.3788,.4698,-1.2881;3.4558,1.3795,-2.5149;2.9474,-.25,-2.0586;-2.8666,1.4733,2.1157; Gaussian 16 GINC-CIBELES2-327 VALENTIN Optimization Thiamethoxam/ CONF7 octanol EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4518,-1.6873,-1.0936;-1.6637,-1.1333,-.0647;1.1764,3.1683,-.4835;3.6504,-1.0819,.6109;2.4653,-2.7572,-.113;.7245,1.2197,.7905;2.5231,1.2608,-.656;1.4886,-.7982,.0038;-3.7768,.1447,.7247;2.5817,-1.5493,.1609;.4618,2.6619,.6144;1.6349,.5546,.0575;-.1629,.5228,1.7336;2.5187,2.7073,-.4528;-1.4797,.1327,1.1341;3.3831,.676,-1.685;-2.7003,.6736,1.4062;-3.3758,-.7943,-.0644;-.5989,2.8082,.4029;.7338,3.1763,1.5443;-.3568,1.2088,2.5623;.3657,-.3397,2.1345;2.9848,2.9561,.5075;3.0538,3.1871,-1.2676;4.3788,.4698,-1.2881;3.4558,1.3795,-2.5149;2.9474,-.25,-2.0586;-2.8666,1.4733,2.1157; Optimization Thiamethoxam/ CONF7 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 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/octanol/CONF7/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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 13 13 13 14 14 15 16 16 16 17 18 15 18 11 14 10 10 11 12 13 12 14 16 10 12 17 18 19 20 15 21 22 23 24 17 25 26 27 28 1.7362 1.7532 1.7454 1.4045 1.4196 1.2503 1.244 1.4764 1.3449 1.4705 1.3403 1.4607 1.4631 1.3355 1.3617 1.3795 1.2904 1.0914 1.0969 1.4986 1.0931 1.0881 1.096 1.0864 1.3625 1.0916 1.0904 1.0894 1.082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 11 11 11 12 12 12 14 10 17 4 4 5 3 3 3 6 6 19 6 6 7 6 6 6 15 15 21 3 3 3 7 7 23 2 2 13 7 7 7 25 25 26 9 9 15 1 1 2 2 3 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 14 12 13 13 14 16 16 12 18 5 8 8 6 19 20 19 20 20 7 8 8 15 21 22 21 22 22 7 23 24 23 24 24 13 17 17 25 26 27 26 27 27 15 28 28 2 9 9 87.8537 110.3144 122.5827 115.5967 121.5807 116.4722 123.59 119.6978 117.783 109.7897 121.479 122.1232 116.3331 110.7854 107.1363 111.5562 109.0857 108.2265 110.0296 118.5646 116.1068 125.0046 113.3965 107.204 108.5925 108.1088 111.5832 107.7144 108.7446 110.3234 107.8257 110.2034 109.3602 110.331 123.6231 109.2244 127.1524 110.8537 108.4548 110.2383 109.742 109.2089 108.2997 116.6297 119.1697 124.1997 120.527 122.9695 116.5023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 18 18 15 15 14 14 14 11 11 11 8 12 12 12 13 13 13 11 11 13 13 11 11 11 12 12 12 14 14 16 16 12 12 12 16 16 16 12 12 12 14 14 14 12 12 10 10 18 18 17 17 6 6 21 21 22 22 2 2 13 13 2 2 2 2 3 3 3 3 3 3 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 18 18 11 11 11 14 14 14 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 10 10 12 12 17 17 18 18 15 15 15 15 15 15 17 17 17 17 13 17 1 9 6 19 20 7 23 24 4 3 19 20 3 19 20 7 8 7 8 15 21 22 15 21 22 6 8 6 8 3 23 24 3 23 24 25 26 27 25 26 27 4 5 6 7 15 28 1 2 2 17 2 17 2 17 9 28 9 28 179.9809 -0.1129 179.6858 0.0757 -45.8047 -164.688 74.836 66.2005 -54.7698 -175.3198 177.1339 6.0553 123.754 -116.5426 -168.3946 -50.6959 69.0074 14.1112 -159.6826 -171.7654 14.4408 81.571 -37.6709 -153.7887 -92.9396 147.8185 31.7007 6.7702 179.9638 -167.5722 5.6214 -46.1517 74.8924 -163.6603 128.4235 -110.5324 10.9149 -98.4578 140.9991 22.5859 87.3729 -33.1701 -151.5834 14.5479 -168.3383 -135.1233 51.5332 -0.0833 -179.75 -179.6133 -0.0136 70.68 -109.2089 -170.5981 9.513 -52.3277 127.7834 0.1375 179.7856 -179.9605 -0.3124 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00149 0.00155 0.00241 0.00374 0.00480 0.00554 0.01049 0.01201 0.01349 0.01960 0.02378 0.03676 0.03838 0.04253 0.04598 0.04920 0.05500 0.05941 0.06047 0.06098 0.06134 0.06314 0.07202 0.08386 0.08985 0.09060 0.09683 0.10850 0.11534 0.11543 0.12804 0.13040 0.13582 0.14525 0.16919 0.17510 0.17690 0.18558 0.19589 0.20245 0.20800 0.20938 0.21670 0.22100 0.22361 0.22753 0.24882 0.26447 0.26716 0.27110 0.28381 0.28483 0.29915 0.30263 0.31771 0.32422 0.33122 0.33320 0.33591 0.33814 0.34345 0.34432 0.34981 0.35097 0.35964 0.36198 0.36519 0.37208 0.38422 0.41483 0.43274 0.47832 0.50528 0.52027 0.55003 0.56451 0.66423 0.70177 Angle between quadratic step and forces= 77.16 degrees. 1 2 0.00077604 0.00000035 0.00000025 0.00000001 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.28096 3.31298 3.29836 2.65413 2.68258 2.36268 2.35084 2.79004 2.54140 2.77893 2.53288 2.76032 2.76477 2.52380 2.57331 2.60692 2.43857 2.06241 2.07291 2.83192 2.06572 2.05627 2.07121 2.05304 2.57466 2.06275 2.06056 2.05868 2.04463 1.53334 1.92535 2.13947 2.01754 2.12198 2.03282 2.15705 2.08912 2.05570 1.91619 2.12021 2.13145 2.03040 1.93357 1.86988 1.94702 1.90391 1.88891 1.92038 2.06934 2.02645 2.18174 1.97914 1.87106 1.89530 1.88686 1.94750 1.87997 1.89795 1.92551 1.88191 1.92341 1.90869 1.92564 2.15763 1.90633 2.21923 1.93476 1.89289 1.92402 1.91536 1.90606 1.89019 2.03557 2.07990 2.16769 2.10359 2.14622 2.03335 3.14126 -0.00197 3.13611 0.00132 -0.79944 -2.87435 1.30614 1.15542 -0.95591 -3.05991 3.09157 0.10569 2.15991 -2.03405 -2.93904 -0.88481 1.20441 0.24629 -2.78699 -2.99787 0.25204 1.42368 -0.65748 -2.68412 -1.62210 2.57992 0.55328 0.11816 3.14096 -2.92469 0.09811 -0.80550 1.30712 -2.85641 2.24141 -1.92915 0.19050 -1.71841 2.46090 0.39420 1.52495 -0.57893 -2.64563 0.25391 -2.93806 -2.35835 0.89942 -0.00145 -3.13723 -3.13484 -0.00024 1.23360 -1.90605 -2.97750 0.16603 -0.91329 2.23024 0.00240 3.13785 -3.14090 -0.00545 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 0.00001 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-0.00076 -0.00082 -0.00077 0.00023 0.00013 -0.00024 -0.00033 0.00001 0.00009 0.00000 0.00046 0.00054 0.00045 -0.00053 -0.00048 -0.00055 -0.00101 -0.00096 -0.00103 -0.00070 -0.00059 0.00070 0.00080 -0.00002 -0.00008 0.00006 0.00002 -0.00076 -0.00083 -0.00069 -0.00075 -0.00077 -0.00084 0.00001 0.00007 0.00007 0.00013 -0.00001 0.00003 -0.00002 -0.00007 -0.00004 0.00007 0.00007 -0.00000 -0.00006 -0.00006 0.00004 -0.00006 -0.00008 -0.00008 0.00008 0.00000 0.00004 0.00002 0.00003 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00009 0.00002 -0.00001 0.00004 0.00004 0.00001 -0.00001 -0.00010 -0.00001 -0.00003 0.00003 0.00000 0.00004 0.00002 0.00007 -0.00001 -0.00003 -0.00010 -0.00000 0.00007 -0.00008 -0.00001 0.00005 0.00003 0.00003 -0.00002 -0.00008 0.00004 0.00003 -0.00000 0.00003 -0.00001 -0.00008 -0.00008 -0.00000 0.00008 0.00001 0.00003 0.00001 -0.00006 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00006 -0.00000 -0.00005 -0.00001 0.00012 0.00010 0.00016 -0.00019 -0.00027 -0.00018 0.00011 0.00010 0.00014 -0.00000 -0.00045 -0.00040 -0.00054 -0.00029 -0.00019 0.00028 0.00038 -0.00022 -0.00028 -0.00023 -0.00076 -0.00082 -0.00077 0.00023 0.00013 -0.00024 -0.00033 0.00001 0.00009 0.00000 0.00046 0.00054 0.00045 -0.00053 -0.00048 -0.00055 -0.00101 -0.00096 -0.00103 -0.00070 -0.00059 0.00070 0.00080 -0.00002 -0.00008 0.00006 0.00002 -0.00076 -0.00083 -0.00069 -0.00075 -0.00077 -0.00084 0.00001 0.00007 0.00007 0.00013 3.28095 3.31301 3.29835 2.65405 2.68254 2.36275 2.35092 2.79004 2.54134 2.77886 2.53291 2.76026 2.76470 2.52372 2.57340 2.60692 2.43861 2.06243 2.07294 2.83189 2.06574 2.05628 2.07123 2.05306 2.57467 2.06277 2.06059 2.05867 2.04463 1.53334 1.92544 2.13949 2.01753 2.12202 2.03286 2.15706 2.08911 2.05560 1.91619 2.12018 2.13149 2.03040 1.93361 1.86990 1.94709 1.90389 1.88888 1.92028 2.06934 2.02652 2.18166 1.97913 1.87111 1.89532 1.88688 1.94748 1.87989 1.89799 1.92554 1.88191 1.92344 1.90869 1.92556 2.15755 1.90632 2.21931 1.93478 1.89292 1.92403 1.91530 1.90603 1.89022 2.03558 2.07988 2.16771 2.10359 2.14622 2.03335 3.14120 -0.00197 3.13606 0.00131 -0.79932 -2.87425 1.30630 1.15522 -0.95618 -3.06009 3.09168 0.10578 2.16005 -2.03405 -2.93949 -0.88521 1.20386 0.24600 -2.78718 -2.99759 0.25242 1.42346 -0.65776 -2.68435 -1.62286 2.57910 0.55251 0.11839 3.14109 -2.92492 0.09778 -0.80548 1.30721 -2.85641 2.24187 -1.92862 0.19095 -1.71895 2.46042 0.39364 1.52393 -0.57989 -2.64666 0.25321 -2.93864 -2.35765 0.90022 -0.00147 -3.13731 -3.13479 -0.00022 1.23284 -1.90688 -2.97819 0.16528 -0.91406 2.22940 0.00241 3.13793 -3.14084 -0.00532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.003174 0.000776 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.028000e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1640.0439846646 28 28 28 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 -0.0311642368 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.023157 0.000000 7.458317 5.171607 0.000000 8.301702 5.357104 5.038084 0.000000 7.067669 4.437009 6.075271 2.176037 0.000000 6.228583 3.460001 2.371540 3.727062 4.434228 0.000000 7.585015 4.859065 2.341252 2.892099 4.054916 2.308447 0.000000 6.106008 3.170757 4.008416 2.263327 2.192078 2.296674 2.396845 0.000000 2.667983 2.592653 5.927611 7.528712 6.934402 4.628373 6.545275 5.397512 0.000000 7.145812 4.271605 4.964376 1.250277 1.244012 3.393073 2.927002 1.335538 6.604361 0.000000 6.780603 4.402550 1.404503 4.917680 5.823159 1.476426 2.797462 3.660484 4.930937 4.736400 0.000000 6.587849 3.707398 2.708122 2.654589 3.418549 1.344853 1.340340 1.361739 5.468099 2.309422 2.475277 0.000000 5.592205 2.868603 3.702395 4.286848 4.590798 1.470544 3.670016 2.732141 3.771118 3.781472 2.493662 2.458157 0.000000 8.265131 5.691565 1.419560 4.095181 5.475301 2.641618 1.460699 3.682136 6.898379 4.301074 2.317788 2.382356 4.091888 0.000000 4.136198 1.753153 4.345903 5.297897 5.046723 2.481623 4.527653 3.309838 2.333290 4.502341 3.230568 3.322398 1.498590 5.013487 0.000000 8.204921 5.600778 3.538965 2.903881 3.885844 3.673130 1.463055 2.934972 7.573170 3.000194 4.214866 2.471208 4.927872 2.528182 5.647069 0.000000 3.858839 2.550058 4.982297 6.636685 6.384394 3.522256 5.646288 4.656089 1.379520 5.864343 3.818219 4.541694 2.562856 5.901693 1.362452 6.823656 0.000000 1.736210 1.745419 6.049865 7.064502 6.162262 4.647582 6.274605 4.864902 1.290433 6.009366 5.208974 5.190581 3.910340 6.867188 2.427105 7.104284 2.184884 0.000000 6.106918 4.109506 2.016689 5.764773 6.374009 2.103500 3.641691 4.185978 4.158989 5.400157 1.091381 3.191797 2.680259 3.234466 2.910166 4.976069 3.158970 4.572516 0.000000 7.583151 5.187427 2.075576 5.244971 6.399210 2.096715 3.422188 4.328831 5.496198 5.259169 1.096939 3.145717 2.807247 2.719233 3.785727 4.868069 4.251542 5.936569 1.792894 0.000000 6.206684 3.754283 3.932811 5.011295 5.554295 2.075659 4.318945 3.738887 4.025669 4.691289 2.564286 3.266332 1.093135 4.427732 2.111651 5.684150 2.667434 4.475168 2.698087 2.469094 0.000000 5.953555 3.095847 4.451657 3.696232 3.912018 2.089713 3.873359 2.451768 4.402525 3.204523 3.365924 2.593262 1.088133 4.540310 2.151626 4.972416 3.310145 4.363568 3.719954 3.584106 1.761484 0.000000 8.912250 6.217636 2.072974 4.093811 5.770292 2.864261 2.107307 4.072688 7.326015 4.536631 2.542356 2.791366 4.163172 1.096036 5.319447 3.188185 6.191719 7.406091 3.588227 2.488010 4.294300 4.513241 0.000000 8.951243 6.509041 2.034624 4.701981 6.083836 3.678585 2.089526 4.466348 7.738402 4.969532 3.245997 3.270887 5.143197 1.086424 5.970817 2.566736 6.824673 7.657635 4.034365 3.645438 5.496674 5.589148 1.791383 0.000000 9.092386 6.370133 4.264280 2.558227 3.931408 4.270495 2.114012 3.410306 8.406630 3.066936 4.875232 3.057237 5.455316 3.027206 6.348500 1.091559 7.577203 7.951735 5.753653 5.350983 6.147945 5.336204 3.368823 3.023128 0.000000 8.599722 6.206961 3.538549 3.983311 4.884862 4.290802 2.083153 3.867242 8.020570 4.062195 4.516733 3.257720 5.646051 2.625492 6.263276 1.090403 7.332763 7.576321 5.195594 5.207114 6.351530 5.841331 3.441250 2.232598 1.784536 0.000000 7.599072 5.100809 4.159521 2.883161 3.209954 3.901164 2.104769 2.584995 7.288195 2.597727 4.669312 2.616837 4.965084 3.392345 5.471701 1.089406 6.689838 6.652556 5.290299 5.442425 5.865023 4.925030 4.106735 3.528481 1.777864 1.766847 0.000000 4.775184 3.604926 5.096570 7.159933 7.161849 3.836155 6.064289 5.346680 2.128081 6.529949 3.839869 5.034249 2.891225 6.092764 2.164279 7.357927 1.081973 3.186603 3.139811 4.023626 2.562892 3.705984 6.246876 7.031000 8.067739 7.837279 7.361866 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.698,.7878,1.1222;-1.8801,.7661,.0274;1.9343,-2.6164,.8962;3.2703,1.8839,-.9327;1.7258,3.3175,-.3901;.9938,-1.0501,-.6159;2.7762,-.4391,.7178;1.2563,1.1876,-.1702;-3.6315,-1.085,-.4505;2.1289,2.1452,-.4946;1.0957,-2.469,-.2208;1.7282,-.0829,-.038;-.0558,-.7376,-1.5973;3.122,-1.8582,.7242;-1.4159,-.5868,-.9864;3.4872,.4842,1.6024;-2.472,-1.4387,-1.109;-3.4569,.0317,.1723;.1075,-2.8305,.0691;1.4667,-3.039,-1.0814;-.0923,-1.5682,-2.3071;.2375,.1547,-2.1467;3.6155,-2.1318,-.2154;3.7744,-2.0661,1.5677;4.3941,.8594,1.1245;3.7464,-.0465,2.5189;2.8457,1.325,1.8637;-2.4516,-2.3535,-1.6864; 0.5579978 0.2105414 0.1756685 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= 472 RedAO= T EigKep= 3.61D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 484 484 484 484 484 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87376610298 -1668.87376610 1 1.664159807165e+03 -7.213376255585e+03 2.240327148738e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8660 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 3.42D-14 1.15D-09 XBig12= 2.12D+02 6.19D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.42D-14 1.15D-09 XBig12= 6.78D+01 2.18D+00. 84 vectors produced by pass 2 Test12= 3.42D-14 1.15D-09 XBig12= 6.90D-01 9.36D-02. 84 vectors produced by pass 3 Test12= 3.42D-14 1.15D-09 XBig12= 5.17D-03 7.99D-03. 84 vectors produced by pass 4 Test12= 3.42D-14 1.15D-09 XBig12= 1.83D-05 4.10D-04. 80 vectors produced by pass 5 Test12= 3.42D-14 1.15D-09 XBig12= 3.69D-08 1.61D-05. 41 vectors produced by pass 6 Test12= 3.42D-14 1.15D-09 XBig12= 5.82D-11 6.53D-07. 3 vectors produced by pass 7 Test12= 3.42D-14 1.15D-09 XBig12= 8.86D-14 3.48D-08. 2 vectors produced by pass 8 Test12= 3.42D-14 1.15D-09 XBig12= 1.51D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 546 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.079 10.266 255.646 -6.599 20.299 180.260 306.061 12.183 298.085 -14.631 30.477 211.700 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT38446.800S 2023-05-19T16:02:58.000 -101.58109 -88.90400 -19.16765 -19.14353 -19.14122 -14.56682 -14.38132 -14.37874 -14.34505 -14.33835 -10.32242 -10.29987 -10.27736 -10.27455 -10.23884 -10.22696 -10.21990 -10.20955 -9.49541 -7.98964 -7.26029 -7.25015 -7.24972 -5.95257 -5.94884 -5.94543 -1.23138 -1.10484 -1.04245 -1.02533 -0.99975 -0.96240 -0.93885 -0.88197 -0.83365 -0.77998 -0.76519 -0.74410 -0.72779 -0.69241 -0.65010 -0.60119 -0.58858 -0.57257 -0.56766 -0.56424 -0.53826 -0.53148 -0.51869 -0.51279 -0.50243 -0.49165 -0.47518 -0.46697 -0.45722 -0.44905 -0.44250 -0.43504 -0.41810 -0.40367 -0.39706 -0.38487 -0.37636 -0.35785 -0.34265 -0.33964 -0.31853 -0.31573 -0.31112 -0.30768 -0.30359 -0.28497 -0.27232 -0.26674 -0.25815 -0.07078 -0.05077 -0.01097 -0.00763 -0.00207 0.00702 0.01465 0.01668 0.01917 0.02080 0.03462 0.03735 0.04271 0.04844 0.05277 0.05613 0.05849 0.06084 0.06973 0.07442 0.07638 0.07999 0.08728 0.08931 0.09267 0.10046 0.10602 0.10836 0.11262 0.12079 0.12149 0.12639 0.13272 0.13455 0.13639 0.14115 0.14503 0.14793 0.15383 0.15527 0.16077 0.16098 0.16536 0.16990 0.17322 0.17876 0.18178 0.18293 0.18471 0.19245 0.19451 0.19690 0.20590 0.20923 0.21189 0.21451 0.21791 0.22054 0.22798 0.22922 0.23118 0.23469 0.23791 0.24544 0.24802 0.25142 0.25755 0.25905 0.26517 0.26810 0.27303 0.27552 0.28023 0.28408 0.28961 0.29088 0.29797 0.30352 0.30525 0.31189 0.31535 0.32000 0.32491 0.32931 0.32968 0.33485 0.33985 0.34552 0.34878 0.35387 0.35665 0.35939 0.36570 0.37164 0.37744 0.38112 0.38667 0.39401 0.39627 0.40696 0.41299 0.41741 0.43171 0.44239 0.45505 0.46497 0.46884 0.47658 0.47953 0.48925 0.49798 0.50308 0.51112 0.52224 0.54367 0.55058 0.55157 0.56441 0.56623 0.57427 0.59029 0.60053 0.61147 0.62383 0.63759 0.64479 0.65504 0.66209 0.66497 0.67603 0.68197 0.68252 0.69870 0.70314 0.70684 0.71637 0.71996 0.72819 0.73176 0.73423 0.74638 0.76716 0.76922 0.77588 0.78488 0.80652 0.81317 0.82569 0.83800 0.84618 0.84820 0.85676 0.86282 0.86689 0.87824 0.88463 0.89164 0.90185 0.90717 0.91449 0.92349 0.93304 0.94138 0.94664 0.95378 0.96621 0.97482 0.97944 1.00334 1.00837 1.01786 1.03237 1.03820 1.04913 1.05488 1.07951 1.10941 1.11442 1.11880 1.14660 1.14811 1.16280 1.17579 1.18879 1.19455 1.20284 1.21089 1.21408 1.22049 1.23086 1.24190 1.26359 1.27245 1.29385 1.29809 1.32136 1.34543 1.35059 1.36419 1.38212 1.41717 1.42885 1.43150 1.44413 1.46159 1.46553 1.48682 1.49900 1.50788 1.52576 1.53530 1.54786 1.56348 1.57560 1.59336 1.60631 1.61665 1.62494 1.63725 1.65453 1.65708 1.67198 1.68987 1.69448 1.70512 1.71476 1.72037 1.73235 1.74380 1.74668 1.76143 1.77564 1.78044 1.79300 1.80461 1.82231 1.83024 1.83505 1.84001 1.86611 1.87861 1.90569 1.90805 1.91391 1.92136 1.93789 1.96680 1.97546 1.98868 2.00308 2.02587 2.04050 2.05925 2.10090 2.11192 2.13136 2.14121 2.14533 2.18479 2.19545 2.21356 2.22443 2.22944 2.25215 2.27452 2.28864 2.31587 2.36167 2.36811 2.38617 2.39965 2.40581 2.43406 2.44273 2.45345 2.45781 2.46266 2.49252 2.49467 2.49839 2.53100 2.54824 2.56517 2.57492 2.59193 2.59980 2.62066 2.63567 2.65946 2.66994 2.69806 2.71807 2.71903 2.73785 2.74142 2.75443 2.79876 2.81421 2.81882 2.83080 2.84031 2.84481 2.86282 2.86751 2.87347 2.89093 2.90040 2.90620 2.92791 2.94895 2.97377 2.99687 3.00976 3.01864 3.03189 3.04384 3.05399 3.10042 3.14725 3.15537 3.16645 3.21410 3.24712 3.26744 3.28332 3.30083 3.34540 3.41034 3.49778 3.51499 3.54963 3.55779 3.62104 3.63276 3.67986 3.70102 3.72423 3.74924 3.77521 3.78057 3.78729 3.82519 3.83893 3.86147 3.86531 3.91819 3.97776 3.99518 4.02319 4.04329 4.07027 4.13345 4.27523 4.39001 4.44978 4.53110 4.80050 4.81192 4.87660 4.93509 5.02959 5.06417 5.07557 5.09497 5.13248 5.16787 5.19723 5.38599 5.66926 5.83442 6.20529 7.95910 9.76436 17.28368 17.46816 17.49783 23.66201 23.71257 23.77601 23.83660 23.85140 23.91459 23.94659 24.11379 25.80522 25.96607 26.52924 35.34339 35.45342 35.57911 35.60611 35.64962 49.89424 49.90384 49.98365 189.12334 215.75528 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.530028 0.174080 -0.181117 -0.175927 -0.166938 0.111350 -0.114804 -0.002176 -0.029076 -0.186747 -0.086649 -0.415833 -1.239406 -0.092111 0.916963 -0.251854 -0.310233 -0.576328 0.220944 0.205918 0.225914 0.248705 0.211555 0.211107 0.212540 0.181883 0.202145 0.176066 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O O O N N N N N C C C C C C C C 0.530028 0.174080 -0.181117 -0.175927 -0.166938 0.111350 -0.114804 -0.002176 -0.029076 -0.186747 0.340214 -0.415833 -0.764787 0.330551 0.916963 0.344713 -0.134167 -0.576328 -0.00000 1.51501788e+00 -4.19408828e+00 4.16331128e-02 2.74078504e+02 1.02660528e+01 2.55645707e+02 -6.59874145e+00 2.02985525e+01 1.80259947e+02 -18.9752 -5.9283 -0.0026 -0.0024 -0.0012 10.1647 23.9449 35.1423 36.8440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4841 35.0870 36.4763 60.7781 80.2345 95.1059 113.7745 138.6256 152.7747 193.9530 201.7212 242.8930 270.2209 294.7237 327.0950 348.1994 374.9946 416.7531 430.1015 445.2120 489.3166 538.1257 553.2442 604.3910 620.1806 637.1808 661.7204 674.2019 685.3044 748.0656 769.1701 786.9823 866.4646 884.6014 921.0464 962.7142 981.1824 1014.8311 1035.3932 1051.0239 1096.1709 1115.5580 1132.4772 1142.0183 1150.1352 1187.4958 1194.1794 1248.8349 1265.2480 1273.8342 1285.1587 1318.8907 1339.7334 1358.3495 1375.4427 1391.5288 1411.1336 1443.2660 1455.1339 1460.8005 1463.7627 1486.0331 1494.6614 1508.1701 1516.0435 1552.1683 1576.6040 1612.5473 3015.4511 3035.6163 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0.434089 0.999526 7 0.236689e+01 0.374178 0.861576 8 0.205019e+01 0.311793 0.717931 9 0.191729e+01 0.282689 0.650915 10 0.164531e+01 0.216247 0.497927 11 0.160715e+01 0.206056 0.474462 12 0.144866e+01 0.160967 0.370641 13 0.137258e+01 0.137537 0.316691 14 0.131782e+01 0.119857 0.275981 15 0.125991e+01 0.100340 0.231041 16 0.122898e+01 0.089545 0.206186 17 0.119577e+01 0.077648 0.178790 18 0.115452e+01 0.062401 0.143684 19 0.114350e+01 0.058235 0.134091 20 0.113207e+01 0.053874 0.124050 21 0.110412e+01 0.043015 0.099046 22 0.108051e+01 0.033628 0.077432 23 0.107442e+01 0.031175 0.071783 24 0.105721e+01 0.024163 0.055637 25 0.105279e+01 0.022344 0.051448 0.100000e+01 0.000000 0.000000 0.195136e+09 8.290337 19.089205 0.604138e+07 6.781136 15.614143 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8508 -10.6603 0.1058 11.3350 -128.5344 -135.6459 -110.5825 -25.2949 13.0797 13.0953 -3.6135 -10.7250 14.3384 -25.2949 13.0797 13.0953 136.0202 -91.3068 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1668.8737661 4.693E-9 1.443E-5 0.2020196 0.2186058 -1668.6551603 -1668.6542161 -1668.7190318 -12.9872339,-0.4368597,13.4240936,19.5598511,-7.7131716,4.316465 C01 [X(C8H10Cl1N5O3S1)] 0.4638299 4.3988076 0.5681041 -0.6189149 -0.3649401 -0.4177984 -0.3583461 -0.2965007 -0.2944395 -0.4435806 -0.320274 -0.3840937 -0.0976395 0.0114845 -0.0877762 0.186596 0.0246638 -0.1536445 0.0307867 -0.1744557 0.0473258 -1.0409105 0.0934773 0.2552801 -0.0422343 -0.8917788 0.0508864 0.2247298 0.1219137 -0.7570775 -1.6895457 0.1124649 -0.415728 -0.2839138 -0.7625901 -0.1540614 -0.5608511 -0.1132826 -0.5328655 -0.6365361 0.03549 -0.0728602 0.167029 -2.2398455 -0.2982366 -0.0653553 -0.3108259 -0.4769474 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0.000002520 0.000009005 0.000012037 0.000007095 0.000007661 -0.000014091 0.000000995 -0.000002582 -0.000014334 0.000002643 -0.000004306 -0.000009982 -0.000001058 -0.000008115 -0.000011575 -0.000002621 -0.000013117 0.000003433 0.000001096 0.000008450 0.000001480 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4518,-1.6873,-1.0936;-1.6637,-1.1333,-.0647;1.1764,3.1683,-.4835;3.6504,-1.0819,.6109;2.4653,-2.7572,-.113;.7245,1.2197,.7905;2.5231,1.2608,-.656;1.4886,-.7982,.0038;-3.7768,.1447,.7247;2.5817,-1.5493,.1609;.4618,2.6619,.6144;1.6349,.5546,.0575;-.1629,.5228,1.7336;2.5187,2.7073,-.4528;-1.4797,.1327,1.1341;3.3831,.676,-1.685;-2.7003,.6736,1.4062;-3.3758,-.7943,-.0644;-.5989,2.8082,.4029;.7338,3.1763,1.5443;-.3568,1.2088,2.5623;.3657,-.3397,2.1345;2.9848,2.9561,.5075;3.0538,3.1871,-1.2676;4.3788,.4698,-1.2881;3.4558,1.3795,-2.5149;2.9474,-.25,-2.0586;-2.8666,1.4733,2.1157; Gaussian 16 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4518,-1.6873,-1.0936;-1.6637,-1.1333,-.0647;1.1764,3.1683,-.4835;3.6504,-1.0819,.6109;2.4653,-2.7572,-.113;.7245,1.2197,.7905;2.5231,1.2608,-.656;1.4886,-.7982,.0038;-3.7768,.1447,.7247;2.5817,-1.5493,.1609;.4618,2.6619,.6144;1.6349,.5546,.0575;-.1629,.5228,1.7336;2.5187,2.7073,-.4528;-1.4797,.1327,1.1341;3.3831,.676,-1.685;-2.7003,.6736,1.4062;-3.3758,-.7943,-.0644;-.5989,2.8082,.4029;.7338,3.1763,1.5443;-.3568,1.2088,2.5623;.3657,-.3397,2.1345;2.9848,2.9561,.5075;3.0538,3.1871,-1.2676;4.3788,.4698,-1.2881;3.4558,1.3795,-2.5149;2.9474,-.25,-2.0586;-2.8666,1.4733,2.1157; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/octanol/CON #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 Thiamethoxam/ CONF7 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 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1640.0439846646 28 28 28 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 -0.0311642368 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.023157 0.000000 7.458317 5.171607 0.000000 8.301702 5.357104 5.038084 0.000000 7.067669 4.437009 6.075271 2.176037 0.000000 6.228583 3.460001 2.371540 3.727062 4.434228 0.000000 7.585015 4.859065 2.341252 2.892099 4.054916 2.308447 0.000000 6.106008 3.170757 4.008416 2.263327 2.192078 2.296674 2.396845 0.000000 2.667983 2.592653 5.927611 7.528712 6.934402 4.628373 6.545275 5.397512 0.000000 7.145812 4.271605 4.964376 1.250277 1.244012 3.393073 2.927002 1.335538 6.604361 0.000000 6.780603 4.402550 1.404503 4.917680 5.823159 1.476426 2.797462 3.660484 4.930937 4.736400 0.000000 6.587849 3.707398 2.708122 2.654589 3.418549 1.344853 1.340340 1.361739 5.468099 2.309422 2.475277 0.000000 5.592205 2.868603 3.702395 4.286848 4.590798 1.470544 3.670016 2.732141 3.771118 3.781472 2.493662 2.458157 0.000000 8.265131 5.691565 1.419560 4.095181 5.475301 2.641618 1.460699 3.682136 6.898379 4.301074 2.317788 2.382356 4.091888 0.000000 4.136198 1.753153 4.345903 5.297897 5.046723 2.481623 4.527653 3.309838 2.333290 4.502341 3.230568 3.322398 1.498590 5.013487 0.000000 8.204921 5.600778 3.538965 2.903881 3.885844 3.673130 1.463055 2.934972 7.573170 3.000194 4.214866 2.471208 4.927872 2.528182 5.647069 0.000000 3.858839 2.550058 4.982297 6.636685 6.384394 3.522256 5.646288 4.656089 1.379520 5.864343 3.818219 4.541694 2.562856 5.901693 1.362452 6.823656 0.000000 1.736210 1.745419 6.049865 7.064502 6.162262 4.647582 6.274605 4.864902 1.290433 6.009366 5.208974 5.190581 3.910340 6.867188 2.427105 7.104284 2.184884 0.000000 6.106918 4.109506 2.016689 5.764773 6.374009 2.103500 3.641691 4.185978 4.158989 5.400157 1.091381 3.191797 2.680259 3.234466 2.910166 4.976069 3.158970 4.572516 0.000000 7.583151 5.187427 2.075576 5.244971 6.399210 2.096715 3.422188 4.328831 5.496198 5.259169 1.096939 3.145717 2.807247 2.719233 3.785727 4.868069 4.251542 5.936569 1.792894 0.000000 6.206684 3.754283 3.932811 5.011295 5.554295 2.075659 4.318945 3.738887 4.025669 4.691289 2.564286 3.266332 1.093135 4.427732 2.111651 5.684150 2.667434 4.475168 2.698087 2.469094 0.000000 5.953555 3.095847 4.451657 3.696232 3.912018 2.089713 3.873359 2.451768 4.402525 3.204523 3.365924 2.593262 1.088133 4.540310 2.151626 4.972416 3.310145 4.363568 3.719954 3.584106 1.761484 0.000000 8.912250 6.217636 2.072974 4.093811 5.770292 2.864261 2.107307 4.072688 7.326015 4.536631 2.542356 2.791366 4.163172 1.096036 5.319447 3.188185 6.191719 7.406091 3.588227 2.488010 4.294300 4.513241 0.000000 8.951243 6.509041 2.034624 4.701981 6.083836 3.678585 2.089526 4.466348 7.738402 4.969532 3.245997 3.270887 5.143197 1.086424 5.970817 2.566736 6.824673 7.657635 4.034365 3.645438 5.496674 5.589148 1.791383 0.000000 9.092386 6.370133 4.264280 2.558227 3.931408 4.270495 2.114012 3.410306 8.406630 3.066936 4.875232 3.057237 5.455316 3.027206 6.348500 1.091559 7.577203 7.951735 5.753653 5.350983 6.147945 5.336204 3.368823 3.023128 0.000000 8.599722 6.206961 3.538549 3.983311 4.884862 4.290802 2.083153 3.867242 8.020570 4.062195 4.516733 3.257720 5.646051 2.625492 6.263276 1.090403 7.332763 7.576321 5.195594 5.207114 6.351530 5.841331 3.441250 2.232598 1.784536 0.000000 7.599072 5.100809 4.159521 2.883161 3.209954 3.901164 2.104769 2.584995 7.288195 2.597727 4.669312 2.616837 4.965084 3.392345 5.471701 1.089406 6.689838 6.652556 5.290299 5.442425 5.865023 4.925030 4.106735 3.528481 1.777864 1.766847 0.000000 4.775184 3.604926 5.096570 7.159933 7.161849 3.836155 6.064289 5.346680 2.128081 6.529949 3.839869 5.034249 2.891225 6.092764 2.164279 7.357927 1.081973 3.186603 3.139811 4.023626 2.562892 3.705984 6.246876 7.031000 8.067739 7.837279 7.361866 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.698,.7878,1.1222;-1.8801,.7661,.0274;1.9343,-2.6164,.8962;3.2703,1.8839,-.9327;1.7258,3.3175,-.3901;.9938,-1.0501,-.6159;2.7762,-.4391,.7178;1.2563,1.1876,-.1702;-3.6315,-1.085,-.4505;2.1289,2.1452,-.4946;1.0957,-2.469,-.2208;1.7282,-.0829,-.038;-.0558,-.7376,-1.5973;3.122,-1.8582,.7242;-1.4159,-.5868,-.9864;3.4872,.4842,1.6024;-2.472,-1.4387,-1.109;-3.4569,.0317,.1723;.1075,-2.8305,.0691;1.4667,-3.039,-1.0814;-.0923,-1.5682,-2.3071;.2375,.1547,-2.1467;3.6155,-2.1318,-.2154;3.7744,-2.0661,1.5677;4.3941,.8594,1.1245;3.7464,-.0465,2.5189;2.8457,1.325,1.8637;-2.4516,-2.3535,-1.6864; 0.5579978 0.2105414 0.1756685 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= 472 RedAO= T EigKep= 3.61D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 484 484 484 484 484 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87376610305 -1668.87376610 1 1.664159809914e+03 -7.213376251535e+03 2.240327141938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 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. PT518.900S 2023-05-19T16:03:22.000 -101.58109 -88.90400 -19.16765 -19.14353 -19.14122 -14.56682 -14.38132 -14.37874 -14.34505 -14.33835 -10.32242 -10.29987 -10.27736 -10.27455 -10.23884 -10.22696 -10.21990 -10.20955 -9.49541 -7.98964 -7.26029 -7.25015 -7.24972 -5.95257 -5.94884 -5.94543 -1.23138 -1.10484 -1.04245 -1.02533 -0.99975 -0.96240 -0.93885 -0.88197 -0.83365 -0.77998 -0.76519 -0.74410 -0.72779 -0.69241 -0.65010 -0.60119 -0.58858 -0.57257 -0.56766 -0.56424 -0.53826 -0.53148 -0.51869 -0.51279 -0.50243 -0.49165 -0.47518 -0.46697 -0.45722 -0.44905 -0.44250 -0.43504 -0.41810 -0.40367 -0.39706 -0.38487 -0.37636 -0.35785 -0.34265 -0.33964 -0.31853 -0.31573 -0.31112 -0.30768 -0.30359 -0.28497 -0.27232 -0.26674 -0.25815 -0.07078 -0.05077 -0.01097 -0.00763 -0.00207 0.00702 0.01465 0.01668 0.01917 0.02080 0.03462 0.03735 0.04271 0.04844 0.05277 0.05613 0.05849 0.06084 0.06973 0.07442 0.07638 0.07999 0.08728 0.08931 0.09267 0.10046 0.10602 0.10836 0.11262 0.12079 0.12149 0.12639 0.13272 0.13455 0.13639 0.14115 0.14503 0.14793 0.15383 0.15527 0.16077 0.16098 0.16536 0.16990 0.17322 0.17876 0.18178 0.18293 0.18471 0.19245 0.19451 0.19690 0.20590 0.20923 0.21189 0.21451 0.21791 0.22054 0.22798 0.22922 0.23118 0.23469 0.23791 0.24544 0.24802 0.25142 0.25755 0.25905 0.26517 0.26810 0.27303 0.27552 0.28023 0.28408 0.28961 0.29088 0.29797 0.30352 0.30525 0.31189 0.31535 0.32000 0.32491 0.32931 0.32968 0.33485 0.33985 0.34552 0.34878 0.35387 0.35665 0.35939 0.36570 0.37164 0.37744 0.38112 0.38667 0.39401 0.39627 0.40696 0.41299 0.41741 0.43171 0.44239 0.45505 0.46497 0.46884 0.47658 0.47953 0.48925 0.49798 0.50308 0.51112 0.52224 0.54367 0.55058 0.55157 0.56441 0.56623 0.57427 0.59029 0.60053 0.61147 0.62383 0.63759 0.64479 0.65504 0.66209 0.66497 0.67603 0.68197 0.68252 0.69870 0.70314 0.70684 0.71637 0.71996 0.72819 0.73176 0.73423 0.74638 0.76716 0.76922 0.77588 0.78488 0.80652 0.81317 0.82569 0.83800 0.84618 0.84820 0.85676 0.86282 0.86689 0.87824 0.88463 0.89164 0.90185 0.90717 0.91449 0.92349 0.93304 0.94138 0.94664 0.95378 0.96621 0.97482 0.97944 1.00334 1.00837 1.01786 1.03237 1.03820 1.04913 1.05488 1.07951 1.10941 1.11442 1.11880 1.14660 1.14811 1.16280 1.17579 1.18879 1.19455 1.20284 1.21089 1.21408 1.22049 1.23086 1.24190 1.26359 1.27245 1.29385 1.29809 1.32136 1.34543 1.35059 1.36419 1.38212 1.41717 1.42885 1.43150 1.44413 1.46159 1.46553 1.48682 1.49900 1.50788 1.52576 1.53530 1.54786 1.56348 1.57560 1.59336 1.60631 1.61665 1.62494 1.63725 1.65453 1.65708 1.67198 1.68987 1.69448 1.70512 1.71476 1.72037 1.73235 1.74380 1.74668 1.76143 1.77564 1.78044 1.79300 1.80461 1.82231 1.83024 1.83505 1.84001 1.86611 1.87861 1.90569 1.90805 1.91391 1.92136 1.93789 1.96680 1.97546 1.98868 2.00308 2.02587 2.04050 2.05925 2.10090 2.11192 2.13136 2.14121 2.14533 2.18479 2.19545 2.21356 2.22443 2.22944 2.25215 2.27452 2.28864 2.31587 2.36167 2.36811 2.38617 2.39965 2.40581 2.43406 2.44273 2.45345 2.45781 2.46266 2.49252 2.49467 2.49839 2.53100 2.54824 2.56517 2.57492 2.59193 2.59980 2.62066 2.63567 2.65946 2.66994 2.69806 2.71807 2.71903 2.73785 2.74142 2.75443 2.79876 2.81421 2.81882 2.83080 2.84031 2.84481 2.86282 2.86751 2.87347 2.89093 2.90040 2.90620 2.92791 2.94895 2.97377 2.99687 3.00976 3.01864 3.03189 3.04384 3.05399 3.10042 3.14725 3.15537 3.16645 3.21410 3.24712 3.26744 3.28332 3.30083 3.34540 3.41034 3.49778 3.51499 3.54963 3.55779 3.62104 3.63276 3.67986 3.70102 3.72423 3.74924 3.77521 3.78057 3.78729 3.82519 3.83893 3.86147 3.86531 3.91819 3.97776 3.99518 4.02319 4.04329 4.07027 4.13345 4.27523 4.39001 4.44978 4.53110 4.80050 4.81192 4.87660 4.93509 5.02959 5.06417 5.07557 5.09497 5.13248 5.16787 5.19723 5.38599 5.66926 5.83442 6.20529 7.95910 9.76436 17.28368 17.46816 17.49783 23.66201 23.71257 23.77601 23.83660 23.85140 23.91459 23.94659 24.11379 25.80522 25.96607 26.52924 35.34339 35.45342 35.57911 35.60611 35.64962 49.89424 49.90384 49.98365 189.12334 215.75528 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.530028 0.174080 -0.181117 -0.175927 -0.166938 0.111349 -0.114803 -0.002177 -0.029076 -0.186746 -0.086649 -0.415833 -1.239406 -0.092110 0.916962 -0.251854 -0.310232 -0.576327 0.220944 0.205918 0.225915 0.248705 0.211555 0.211107 0.212539 0.181883 0.202145 0.176065 -0.00000 3.8508 -10.6603 0.1058 11.3350 -128.5343 -135.6459 -110.5825 -25.2949 13.0797 13.0953 -3.6134 -10.7250 14.3384 -25.2949 13.0797 13.0953 136.0202 -91.3068 2.2903 -31.6496 -41.4000 62.5707 15.9327 -6.2358 -5.0067 14.6860 -5567.0985 -2024.8342 -643.4081 -373.6210 135.3673 -170.4139 97.7400 20.1848 12.0630 -1282.2774 -953.8968 -397.5112 54.6436 27.2800 -14.1759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-327 VALENTIN 2023-05-19T00:00:00.000 0 Wavefunction Thiamethoxam/ CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.8737661 RMSD=9.444e-09 Dipole=0.46383,4.3988075,0.568103 Quadrupole=-12.9871959,-0.4368747,13.4240706,19.5598524,-7.7131807,4.3164632 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -4.4518147991 -1.6873432978 -1.0935997363 0 -1.663655588 -1.1333454306 -0.0646530275 0 1.176446575 3.1682692295 -0.4835172099 0 3.6504370104 -1.081904484 0.6108711373 0 2.4652619853 -2.757152146 -0.1130357025 0 0.7244947766 1.2197415605 0.7905242889 0 2.5230808533 1.2608363969 -0.6559635299 0 1.4885921163 -0.7981530682 0.0037785221 0 -3.776811462 0.1446865363 0.7246874285 0 2.5816654109 -1.5492664679 0.1608785067 0 0.4617788603 2.6618929787 0.6144177801 0 1.6349207323 0.5546369491 0.0574547675 0 -0.1628845115 0.5228256098 1.7335865883 0 2.5187379548 2.7073341621 -0.4528194793 0 -1.4797477999 0.1326632168 1.1340734236 0 3.3830886355 0.6759791444 -1.6849722363 0 -2.7002646537 0.6735721714 1.4061587493 0 -3.3758301259 -0.794308076 -0.064439223 0 -0.5988598131 2.8081871703 0.4028593651 0 0.7338446398 3.1762545397 1.5443034453 0 -0.3567509022 1.2088369957 2.5622887733 0 0.3656536618 -0.3396970284 2.1345049743 0 2.9847895027 2.9561042146 0.5074947158 0 3.0538286989 3.1870580986 -1.2675960407 0 4.3788259553 0.4698417935 -1.288091171 0 3.4557512618 1.3795082621 -2.5148791683 0 2.9474113935 -0.249963591 -2.0586317639 0 -2.866550076 1.4732628374 2.115743227 Gaussian 16 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4518,-1.6873,-1.0936;-1.6637,-1.1333,-.0647;1.1764,3.1683,-.4835;3.6504,-1.0819,.6109;2.4653,-2.7572,-.113;.7245,1.2197,.7905;2.5231,1.2608,-.656;1.4886,-.7982,.0038;-3.7768,.1447,.7247;2.5817,-1.5493,.1609;.4618,2.6619,.6144;1.6349,.5546,.0575;-.1629,.5228,1.7336;2.5187,2.7073,-.4528;-1.4797,.1327,1.1341;3.3831,.676,-1.685;-2.7003,.6736,1.4062;-3.3758,-.7943,-.0644;-.5989,2.8082,.4029;.7338,3.1763,1.5443;-.3568,1.2088,2.5623;.3657,-.3397,2.1345;2.9848,2.9561,.5075;3.0538,3.1871,-1.2676;4.3788,.4698,-1.2881;3.4558,1.3795,-2.5149;2.9474,-.25,-2.0586;-2.8666,1.4733,2.1157; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/octanol/CON #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 Thiamethoxam/ CONF7 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 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 472 A 472 759 490 75 75 1640.0439846646 28 28 28 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 -0.0311642368 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.023157 0.000000 7.458317 5.171607 0.000000 8.301702 5.357104 5.038084 0.000000 7.067669 4.437009 6.075271 2.176037 0.000000 6.228583 3.460001 2.371540 3.727062 4.434228 0.000000 7.585015 4.859065 2.341252 2.892099 4.054916 2.308447 0.000000 6.106008 3.170757 4.008416 2.263327 2.192078 2.296674 2.396845 0.000000 2.667983 2.592653 5.927611 7.528712 6.934402 4.628373 6.545275 5.397512 0.000000 7.145812 4.271605 4.964376 1.250277 1.244012 3.393073 2.927002 1.335538 6.604361 0.000000 6.780603 4.402550 1.404503 4.917680 5.823159 1.476426 2.797462 3.660484 4.930937 4.736400 0.000000 6.587849 3.707398 2.708122 2.654589 3.418549 1.344853 1.340340 1.361739 5.468099 2.309422 2.475277 0.000000 5.592205 2.868603 3.702395 4.286848 4.590798 1.470544 3.670016 2.732141 3.771118 3.781472 2.493662 2.458157 0.000000 8.265131 5.691565 1.419560 4.095181 5.475301 2.641618 1.460699 3.682136 6.898379 4.301074 2.317788 2.382356 4.091888 0.000000 4.136198 1.753153 4.345903 5.297897 5.046723 2.481623 4.527653 3.309838 2.333290 4.502341 3.230568 3.322398 1.498590 5.013487 0.000000 8.204921 5.600778 3.538965 2.903881 3.885844 3.673130 1.463055 2.934972 7.573170 3.000194 4.214866 2.471208 4.927872 2.528182 5.647069 0.000000 3.858839 2.550058 4.982297 6.636685 6.384394 3.522256 5.646288 4.656089 1.379520 5.864343 3.818219 4.541694 2.562856 5.901693 1.362452 6.823656 0.000000 1.736210 1.745419 6.049865 7.064502 6.162262 4.647582 6.274605 4.864902 1.290433 6.009366 5.208974 5.190581 3.910340 6.867188 2.427105 7.104284 2.184884 0.000000 6.106918 4.109506 2.016689 5.764773 6.374009 2.103500 3.641691 4.185978 4.158989 5.400157 1.091381 3.191797 2.680259 3.234466 2.910166 4.976069 3.158970 4.572516 0.000000 7.583151 5.187427 2.075576 5.244971 6.399210 2.096715 3.422188 4.328831 5.496198 5.259169 1.096939 3.145717 2.807247 2.719233 3.785727 4.868069 4.251542 5.936569 1.792894 0.000000 6.206684 3.754283 3.932811 5.011295 5.554295 2.075659 4.318945 3.738887 4.025669 4.691289 2.564286 3.266332 1.093135 4.427732 2.111651 5.684150 2.667434 4.475168 2.698087 2.469094 0.000000 5.953555 3.095847 4.451657 3.696232 3.912018 2.089713 3.873359 2.451768 4.402525 3.204523 3.365924 2.593262 1.088133 4.540310 2.151626 4.972416 3.310145 4.363568 3.719954 3.584106 1.761484 0.000000 8.912250 6.217636 2.072974 4.093811 5.770292 2.864261 2.107307 4.072688 7.326015 4.536631 2.542356 2.791366 4.163172 1.096036 5.319447 3.188185 6.191719 7.406091 3.588227 2.488010 4.294300 4.513241 0.000000 8.951243 6.509041 2.034624 4.701981 6.083836 3.678585 2.089526 4.466348 7.738402 4.969532 3.245997 3.270887 5.143197 1.086424 5.970817 2.566736 6.824673 7.657635 4.034365 3.645438 5.496674 5.589148 1.791383 0.000000 9.092386 6.370133 4.264280 2.558227 3.931408 4.270495 2.114012 3.410306 8.406630 3.066936 4.875232 3.057237 5.455316 3.027206 6.348500 1.091559 7.577203 7.951735 5.753653 5.350983 6.147945 5.336204 3.368823 3.023128 0.000000 8.599722 6.206961 3.538549 3.983311 4.884862 4.290802 2.083153 3.867242 8.020570 4.062195 4.516733 3.257720 5.646051 2.625492 6.263276 1.090403 7.332763 7.576321 5.195594 5.207114 6.351530 5.841331 3.441250 2.232598 1.784536 0.000000 7.599072 5.100809 4.159521 2.883161 3.209954 3.901164 2.104769 2.584995 7.288195 2.597727 4.669312 2.616837 4.965084 3.392345 5.471701 1.089406 6.689838 6.652556 5.290299 5.442425 5.865023 4.925030 4.106735 3.528481 1.777864 1.766847 0.000000 4.775184 3.604926 5.096570 7.159933 7.161849 3.836155 6.064289 5.346680 2.128081 6.529949 3.839869 5.034249 2.891225 6.092764 2.164279 7.357927 1.081973 3.186603 3.139811 4.023626 2.562892 3.705984 6.246876 7.031000 8.067739 7.837279 7.361866 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.698,.7878,1.1222;-1.8801,.7661,.0274;1.9343,-2.6164,.8962;3.2703,1.8839,-.9327;1.7258,3.3175,-.3901;.9938,-1.0501,-.6159;2.7762,-.4391,.7178;1.2563,1.1876,-.1702;-3.6315,-1.085,-.4505;2.1289,2.1452,-.4946;1.0957,-2.469,-.2208;1.7282,-.0829,-.038;-.0558,-.7376,-1.5973;3.122,-1.8582,.7242;-1.4159,-.5868,-.9864;3.4872,.4842,1.6024;-2.472,-1.4387,-1.109;-3.4569,.0317,.1723;.1075,-2.8305,.0691;1.4667,-3.039,-1.0814;-.0923,-1.5682,-2.3071;.2375,.1547,-2.1467;3.6155,-2.1318,-.2154;3.7744,-2.0661,1.5677;4.3941,.8594,1.1245;3.7464,-.0465,2.5189;2.8457,1.325,1.8637;-2.4516,-2.3535,-1.6864; 0.5579978 0.2105414 0.1756685 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= 472 RedAO= T EigKep= 3.61D-06 NBF= 472 NBsUse= 472 1.00D-06 EigRej= -1.00D+00 NBFU= 472 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= 484 484 484 484 484 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87376610305 -1668.87376610 1 1.664159809914e+03 -7.213376251535e+03 2.240327141938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246235588 LenY= 4245994998 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9863 311.02 0.0091 0.000 72 76 0.28889 73 76 0.60362 73 77 -0.11608 74 76 -0.10194 -1668.72727178 2 Singlet-A 4.5027 275.36 0.0932 0.000 74 76 -0.24735 75 76 0.65160 3 Singlet-A 4.6350 267.49 0.0426 0.000 74 76 0.64187 75 76 0.26030 4 Singlet-A 4.9869 248.62 0.2759 0.000 72 76 0.53401 73 76 -0.28969 74 77 0.10457 75 77 -0.28356 5 Singlet-A 5.1221 242.06 0.1107 0.000 67 76 0.16198 70 76 0.16702 72 76 0.20199 73 76 -0.11918 74 77 -0.30876 75 77 0.51057 6 Singlet-A 5.1899 238.89 0.0218 0.000 66 76 -0.15719 67 76 0.40166 70 76 0.35685 72 76 -0.22350 74 77 -0.11187 75 77 -0.26018 7 Singlet-A 5.2162 237.69 0.0928 0.000 67 76 0.19852 74 77 0.58879 75 77 0.26481 8 Singlet-A 5.3981 229.68 0.0052 0.000 70 77 -0.13848 73 77 0.67260 9 Singlet-A 5.5711 222.55 0.0075 0.000 67 76 0.13034 67 77 0.10756 70 76 -0.20670 70 77 -0.40248 71 76 -0.12070 71 77 -0.10818 72 77 0.40384 73 77 -0.13199 74 77 -0.15164 10 Singlet-A 5.6666 218.80 0.0027 0.000 71 76 0.21744 72 77 0.11176 74 78 0.10864 75 78 0.60106 75 80 -0.18336 PT16935.600S 2023-05-19T16:15:12.000 -101.58109 -88.90400 -19.16765 -19.14353 -19.14122 -14.56682 -14.38132 -14.37874 -14.34505 -14.33835 -10.32242 -10.29987 -10.27736 -10.27455 -10.23884 -10.22696 -10.21990 -10.20955 -9.49541 -7.98964 -7.26029 -7.25015 -7.24972 -5.95257 -5.94884 -5.94543 -1.23138 -1.10484 -1.04245 -1.02533 -0.99975 -0.96240 -0.93885 -0.88197 -0.83365 -0.77998 -0.76519 -0.74410 -0.72779 -0.69241 -0.65010 -0.60119 -0.58858 -0.57257 -0.56766 -0.56424 -0.53826 -0.53148 -0.51869 -0.51279 -0.50243 -0.49165 -0.47518 -0.46697 -0.45722 -0.44905 -0.44250 -0.43504 -0.41810 -0.40367 -0.39706 -0.38487 -0.37636 -0.35785 -0.34265 -0.33964 -0.31853 -0.31573 -0.31112 -0.30768 -0.30359 -0.28497 -0.27232 -0.26674 -0.25815 -0.07078 -0.05077 -0.01097 -0.00763 -0.00207 0.00702 0.01465 0.01668 0.01917 0.02080 0.03462 0.03735 0.04271 0.04844 0.05277 0.05613 0.05849 0.06084 0.06973 0.07442 0.07638 0.07999 0.08728 0.08931 0.09267 0.10046 0.10602 0.10836 0.11262 0.12079 0.12149 0.12639 0.13272 0.13455 0.13639 0.14115 0.14503 0.14793 0.15383 0.15527 0.16077 0.16098 0.16536 0.16990 0.17322 0.17876 0.18178 0.18293 0.18471 0.19245 0.19451 0.19690 0.20590 0.20923 0.21189 0.21451 0.21791 0.22054 0.22798 0.22922 0.23118 0.23469 0.23791 0.24544 0.24802 0.25142 0.25755 0.25905 0.26517 0.26810 0.27303 0.27552 0.28023 0.28408 0.28961 0.29088 0.29797 0.30352 0.30525 0.31189 0.31535 0.32000 0.32491 0.32931 0.32968 0.33485 0.33985 0.34552 0.34878 0.35387 0.35665 0.35939 0.36570 0.37164 0.37744 0.38112 0.38667 0.39401 0.39627 0.40696 0.41299 0.41741 0.43171 0.44239 0.45505 0.46497 0.46884 0.47658 0.47953 0.48925 0.49798 0.50308 0.51112 0.52224 0.54367 0.55058 0.55157 0.56441 0.56623 0.57427 0.59029 0.60053 0.61147 0.62383 0.63759 0.64479 0.65504 0.66209 0.66497 0.67603 0.68197 0.68252 0.69870 0.70314 0.70684 0.71637 0.71996 0.72819 0.73176 0.73423 0.74638 0.76716 0.76922 0.77588 0.78488 0.80652 0.81317 0.82569 0.83800 0.84618 0.84820 0.85676 0.86282 0.86689 0.87824 0.88463 0.89164 0.90185 0.90717 0.91449 0.92349 0.93304 0.94138 0.94664 0.95378 0.96621 0.97482 0.97944 1.00334 1.00837 1.01786 1.03237 1.03820 1.04913 1.05488 1.07951 1.10941 1.11442 1.11880 1.14660 1.14811 1.16280 1.17579 1.18879 1.19455 1.20284 1.21089 1.21408 1.22049 1.23086 1.24190 1.26359 1.27245 1.29385 1.29809 1.32136 1.34543 1.35059 1.36419 1.38212 1.41717 1.42885 1.43150 1.44413 1.46159 1.46553 1.48682 1.49900 1.50788 1.52576 1.53530 1.54786 1.56348 1.57560 1.59336 1.60631 1.61665 1.62494 1.63725 1.65453 1.65708 1.67198 1.68987 1.69448 1.70512 1.71476 1.72037 1.73235 1.74380 1.74668 1.76143 1.77564 1.78044 1.79300 1.80461 1.82231 1.83024 1.83505 1.84001 1.86611 1.87861 1.90569 1.90805 1.91391 1.92136 1.93789 1.96680 1.97546 1.98868 2.00308 2.02587 2.04050 2.05925 2.10090 2.11192 2.13136 2.14121 2.14533 2.18479 2.19545 2.21356 2.22443 2.22944 2.25215 2.27452 2.28864 2.31587 2.36167 2.36811 2.38617 2.39965 2.40581 2.43406 2.44273 2.45345 2.45781 2.46266 2.49252 2.49467 2.49839 2.53100 2.54824 2.56517 2.57492 2.59193 2.59980 2.62066 2.63567 2.65946 2.66994 2.69806 2.71807 2.71903 2.73785 2.74142 2.75443 2.79876 2.81421 2.81882 2.83080 2.84031 2.84481 2.86282 2.86751 2.87347 2.89093 2.90040 2.90620 2.92791 2.94895 2.97377 2.99687 3.00976 3.01864 3.03189 3.04384 3.05399 3.10042 3.14725 3.15537 3.16645 3.21410 3.24712 3.26744 3.28332 3.30083 3.34540 3.41034 3.49778 3.51499 3.54963 3.55779 3.62104 3.63276 3.67986 3.70102 3.72423 3.74924 3.77521 3.78057 3.78729 3.82519 3.83893 3.86147 3.86531 3.91819 3.97776 3.99518 4.02319 4.04329 4.07027 4.13345 4.27523 4.39001 4.44978 4.53110 4.80050 4.81192 4.87660 4.93509 5.02959 5.06417 5.07557 5.09497 5.13248 5.16787 5.19723 5.38599 5.66926 5.83442 6.20529 7.95910 9.76436 17.28368 17.46816 17.49783 23.66201 23.71257 23.77601 23.83660 23.85140 23.91459 23.94659 24.11379 25.80522 25.96607 26.52924 35.34339 35.45342 35.57911 35.60611 35.64962 49.89424 49.90384 49.98365 189.12334 215.75528 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H 0.530028 0.174080 -0.181117 -0.175927 -0.166938 0.111349 -0.114803 -0.002177 -0.029076 -0.186746 -0.086649 -0.415833 -1.239406 -0.092110 0.916962 -0.251854 -0.310232 -0.576327 0.220944 0.205918 0.225915 0.248705 0.211555 0.211107 0.212539 0.181883 0.202145 0.176065 -0.00000 3.8508 -10.6603 0.1058 11.3350 -128.5343 -135.6459 -110.5825 -25.2949 13.0797 13.0953 -3.6134 -10.7250 14.3384 -25.2949 13.0797 13.0953 136.0202 -91.3068 2.2903 -31.6496 -41.4000 62.5707 15.9327 -6.2358 -5.0067 14.6860 -5567.0985 -2024.8342 -643.4081 -373.6210 135.3673 -170.4139 97.7400 20.1848 12.0630 -1282.2774 -953.8968 -397.5112 54.6436 27.2800 -14.1759 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-327 VALENTIN 2023-05-19T00:00:00.000 0 Electronic spectrum Thiamethoxam/ CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.8737661 RMSD=9.428e-09 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -4.4518147991 -1.6873432978 -1.0935997363 0 -1.663655588 -1.1333454306 -0.0646530275 0 1.176446575 3.1682692295 -0.4835172099 0 3.6504370104 -1.081904484 0.6108711373 0 2.4652619853 -2.757152146 -0.1130357025 0 0.7244947766 1.2197415605 0.7905242889 0 2.5230808533 1.2608363969 -0.6559635299 0 1.4885921163 -0.7981530682 0.0037785221 0 -3.776811462 0.1446865363 0.7246874285 0 2.5816654109 -1.5492664679 0.1608785067 0 0.4617788603 2.6618929787 0.6144177801 0 1.6349207323 0.5546369491 0.0574547675 0 -0.1628845115 0.5228256098 1.7335865883 0 2.5187379548 2.7073341621 -0.4528194793 0 -1.4797477999 0.1326632168 1.1340734236 0 3.3830886355 0.6759791444 -1.6849722363 0 -2.7002646537 0.6735721714 1.4061587493 0 -3.3758301259 -0.794308076 -0.064439223 0 -0.5988598131 2.8081871703 0.4028593651 0 0.7338446398 3.1762545397 1.5443034453 0 -0.3567509022 1.2088369957 2.5622887733 0 0.3656536618 -0.3396970284 2.1345049743 0 2.9847895027 2.9561042146 0.5074947158 0 3.0538286989 3.1870580986 -1.2675960407 0 4.3788259553 0.4698417935 -1.288091171 0 3.4557512618 1.3795082621 -2.5148791683 0 2.9474113935 -0.249963591 -2.0586317639 0 -2.866550076 1.4732628374 2.115743227 Gaussian 16 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C8H10ClN5O3S)] 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4518,-1.6873,-1.0936;-1.6637,-1.1333,-.0647;1.1764,3.1683,-.4835;3.6504,-1.0819,.6109;2.4653,-2.7572,-.113;.7245,1.2197,.7905;2.5231,1.2608,-.656;1.4886,-.7982,.0038;-3.7768,.1447,.7247;2.5817,-1.5493,.1609;.4618,2.6619,.6144;1.6349,.5546,.0575;-.1629,.5228,1.7336;2.5187,2.7073,-.4528;-1.4797,.1327,1.1341;3.3831,.676,-1.685;-2.7003,.6736,1.4062;-3.3758,-.7943,-.0644;-.5989,2.8082,.4029;.7338,3.1763,1.5443;-.3568,1.2088,2.5623;.3657,-.3397,2.1345;2.9848,2.9561,.5075;3.0538,3.1871,-1.2676;4.3788,.4698,-1.2881;3.4558,1.3795,-2.5149;2.9474,-.25,-2.0586;-2.8666,1.4733,2.1157; oldchk=/home/valentin/Almacen/Insecticides/G4/Thiamethoxam/gaussian/octanol/CON #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 Thiamethoxam/ CONF7 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 35 32 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 916 A 808 A 808 1185 916 75 75 1640.0439846646 28 28 28 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 -0.0311642368 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.023157 0.000000 7.458317 5.171607 0.000000 8.301702 5.357104 5.038084 0.000000 7.067669 4.437009 6.075271 2.176037 0.000000 6.228583 3.460001 2.371540 3.727062 4.434228 0.000000 7.585015 4.859065 2.341252 2.892099 4.054916 2.308447 0.000000 6.106008 3.170757 4.008416 2.263327 2.192078 2.296674 2.396845 0.000000 2.667983 2.592653 5.927611 7.528712 6.934402 4.628373 6.545275 5.397512 0.000000 7.145812 4.271605 4.964376 1.250277 1.244012 3.393073 2.927002 1.335538 6.604361 0.000000 6.780603 4.402550 1.404503 4.917680 5.823159 1.476426 2.797462 3.660484 4.930937 4.736400 0.000000 6.587849 3.707398 2.708122 2.654589 3.418549 1.344853 1.340340 1.361739 5.468099 2.309422 2.475277 0.000000 5.592205 2.868603 3.702395 4.286848 4.590798 1.470544 3.670016 2.732141 3.771118 3.781472 2.493662 2.458157 0.000000 8.265131 5.691565 1.419560 4.095181 5.475301 2.641618 1.460699 3.682136 6.898379 4.301074 2.317788 2.382356 4.091888 0.000000 4.136198 1.753153 4.345903 5.297897 5.046723 2.481623 4.527653 3.309838 2.333290 4.502341 3.230568 3.322398 1.498590 5.013487 0.000000 8.204921 5.600778 3.538965 2.903881 3.885844 3.673130 1.463055 2.934972 7.573170 3.000194 4.214866 2.471208 4.927872 2.528182 5.647069 0.000000 3.858839 2.550058 4.982297 6.636685 6.384394 3.522256 5.646288 4.656089 1.379520 5.864343 3.818219 4.541694 2.562856 5.901693 1.362452 6.823656 0.000000 1.736210 1.745419 6.049865 7.064502 6.162262 4.647582 6.274605 4.864902 1.290433 6.009366 5.208974 5.190581 3.910340 6.867188 2.427105 7.104284 2.184884 0.000000 6.106918 4.109506 2.016689 5.764773 6.374009 2.103500 3.641691 4.185978 4.158989 5.400157 1.091381 3.191797 2.680259 3.234466 2.910166 4.976069 3.158970 4.572516 0.000000 7.583151 5.187427 2.075576 5.244971 6.399210 2.096715 3.422188 4.328831 5.496198 5.259169 1.096939 3.145717 2.807247 2.719233 3.785727 4.868069 4.251542 5.936569 1.792894 0.000000 6.206684 3.754283 3.932811 5.011295 5.554295 2.075659 4.318945 3.738887 4.025669 4.691289 2.564286 3.266332 1.093135 4.427732 2.111651 5.684150 2.667434 4.475168 2.698087 2.469094 0.000000 5.953555 3.095847 4.451657 3.696232 3.912018 2.089713 3.873359 2.451768 4.402525 3.204523 3.365924 2.593262 1.088133 4.540310 2.151626 4.972416 3.310145 4.363568 3.719954 3.584106 1.761484 0.000000 8.912250 6.217636 2.072974 4.093811 5.770292 2.864261 2.107307 4.072688 7.326015 4.536631 2.542356 2.791366 4.163172 1.096036 5.319447 3.188185 6.191719 7.406091 3.588227 2.488010 4.294300 4.513241 0.000000 8.951243 6.509041 2.034624 4.701981 6.083836 3.678585 2.089526 4.466348 7.738402 4.969532 3.245997 3.270887 5.143197 1.086424 5.970817 2.566736 6.824673 7.657635 4.034365 3.645438 5.496674 5.589148 1.791383 0.000000 9.092386 6.370133 4.264280 2.558227 3.931408 4.270495 2.114012 3.410306 8.406630 3.066936 4.875232 3.057237 5.455316 3.027206 6.348500 1.091559 7.577203 7.951735 5.753653 5.350983 6.147945 5.336204 3.368823 3.023128 0.000000 8.599722 6.206961 3.538549 3.983311 4.884862 4.290802 2.083153 3.867242 8.020570 4.062195 4.516733 3.257720 5.646051 2.625492 6.263276 1.090403 7.332763 7.576321 5.195594 5.207114 6.351530 5.841331 3.441250 2.232598 1.784536 0.000000 7.599072 5.100809 4.159521 2.883161 3.209954 3.901164 2.104769 2.584995 7.288195 2.597727 4.669312 2.616837 4.965084 3.392345 5.471701 1.089406 6.689838 6.652556 5.290299 5.442425 5.865023 4.925030 4.106735 3.528481 1.777864 1.766847 0.000000 4.775184 3.604926 5.096570 7.159933 7.161849 3.836155 6.064289 5.346680 2.128081 6.529949 3.839869 5.034249 2.891225 6.092764 2.164279 7.357927 1.081973 3.186603 3.139811 4.023626 2.562892 3.705984 6.246876 7.031000 8.067739 7.837279 7.361866 0.000000 C8H10ClN5O3S 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 0 281.63529999999986 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;1;6;7;8;9;10;3;4;5;2;19;20;21;22;23;24;25;26;27;28/rA:28nCl0S0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.698,.7878,1.1222;-1.8801,.7661,.0274;1.9343,-2.6164,.8962;3.2703,1.8839,-.9327;1.7258,3.3175,-.3901;.9938,-1.0501,-.6159;2.7762,-.4391,.7178;1.2563,1.1876,-.1702;-3.6315,-1.085,-.4505;2.1289,2.1452,-.4946;1.0957,-2.469,-.2208;1.7282,-.0829,-.038;-.0558,-.7376,-1.5973;3.122,-1.8582,.7242;-1.4159,-.5868,-.9864;3.4872,.4842,1.6024;-2.472,-1.4387,-1.109;-3.4569,.0317,.1723;.1075,-2.8305,.0691;1.4667,-3.039,-1.0814;-.0923,-1.5682,-2.3071;.2375,.1547,-2.1467;3.6155,-2.1318,-.2154;3.7744,-2.0661,1.5677;4.3941,.8594,1.1245;3.7464,-.0465,2.5189;2.8457,1.325,1.8637;-2.4516,-2.3535,-1.6864; 0.5579978 0.2105414 0.1756685 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= 808 RedAO= T EigKep= 2.16D-06 NBF= 808 NBsUse= 808 1.00D-06 EigRej= -1.00D+00 NBFU= 808 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= 901 895 901 901 901 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1668.87642643135 -1668.94338553007 -0.066959098725 -1668.94285131415 0.000534215922 -1668.94407776512 -0.001226450975 -1668.94410813888 -0.000030373754 -1668.94411400162 -0.000005862746 -1668.94411519672 -0.000001195094 -1668.94411525416 -0.000000057445 -1668.94411527430 -0.000000020139 -1668.94411527579 -0.000000001489 -1668.94411527577 0.000000000020 -1668.94411527603 -0.000000000256 -1668.94411528 12 1.663794785982e+03 -7.213552245882e+03 2.240797811045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245024496 LenY= 4244184524 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. PT18155S 2023-05-19T16:27:51.000 -101.57873 -88.90182 -19.16698 -19.14185 -19.13964 -14.56423 -14.37924 -14.37660 -14.34275 -14.33651 -10.31882 -10.29650 -10.27471 -10.27181 -10.23619 -10.22444 -10.21793 -10.20727 -9.49297 -7.98598 -7.25707 -7.24814 -7.24772 -5.94871 -5.94518 -5.94251 -1.22504 -1.10084 -1.03721 -1.02122 -0.99483 -0.95915 -0.93445 -0.87816 -0.82940 -0.77618 -0.76215 -0.74082 -0.72489 -0.68972 -0.64743 -0.59828 -0.58574 -0.56963 -0.56565 -0.56242 -0.53543 -0.52910 -0.51672 -0.51070 -0.50043 -0.48967 -0.47276 -0.46513 -0.45531 -0.44714 -0.44033 -0.43335 -0.41602 -0.40202 -0.39549 -0.38390 -0.37403 -0.35706 -0.34121 -0.33802 -0.31706 -0.31483 -0.31004 -0.30611 -0.30213 -0.28369 -0.27132 -0.26569 -0.25692 -0.06840 -0.05119 -0.01372 -0.00721 -0.00261 0.00559 0.01215 0.01493 0.01786 0.01889 0.03332 0.03558 0.04115 0.04655 0.05125 0.05382 0.05657 0.05922 0.06828 0.07269 0.07395 0.07780 0.08417 0.08663 0.08974 0.09741 0.10282 0.10540 0.10978 0.11694 0.11828 0.12246 0.12916 0.13010 0.13177 0.13572 0.14109 0.14328 0.14759 0.15041 0.15476 0.15753 0.16229 0.16527 0.16843 0.17276 0.17426 0.17709 0.17953 0.18623 0.18900 0.19194 0.19454 0.20173 0.20436 0.20714 0.21194 0.21391 0.21915 0.21949 0.22374 0.22610 0.22768 0.23658 0.23877 0.24225 0.24689 0.25042 0.25513 0.25846 0.26210 0.26366 0.26778 0.26856 0.27234 0.27834 0.28147 0.28549 0.29016 0.29244 0.29758 0.30204 0.30632 0.31006 0.31247 0.31367 0.31990 0.32430 0.32680 0.32905 0.33337 0.33812 0.34072 0.34318 0.35025 0.35441 0.35690 0.35857 0.36203 0.36607 0.36817 0.37209 0.37764 0.38263 0.38847 0.39141 0.39741 0.40119 0.40215 0.41891 0.42653 0.42939 0.43253 0.43384 0.43842 0.44080 0.45053 0.45163 0.46235 0.46980 0.47159 0.47523 0.48237 0.48303 0.49337 0.49570 0.50655 0.51685 0.52326 0.52781 0.53463 0.54127 0.54870 0.55130 0.55871 0.56360 0.56418 0.56920 0.57895 0.58358 0.58569 0.59522 0.59763 0.60398 0.61307 0.61547 0.62264 0.62827 0.63552 0.63996 0.64564 0.65127 0.65351 0.65766 0.66373 0.66723 0.67373 0.68054 0.68296 0.69082 0.69842 0.70647 0.71350 0.71400 0.72359 0.72771 0.72987 0.73960 0.74244 0.75065 0.75255 0.75734 0.75904 0.76757 0.77744 0.78392 0.79244 0.79895 0.80567 0.80803 0.81340 0.82160 0.82412 0.82940 0.83290 0.84333 0.85673 0.86291 0.87127 0.87751 0.88484 0.89551 0.89628 0.91082 0.91777 0.91996 0.92598 0.92781 0.94488 0.95001 0.96017 0.96997 0.97091 0.97834 0.98574 0.99102 0.99371 1.00239 1.01462 1.02032 1.03001 1.03566 1.04245 1.04949 1.06170 1.06839 1.07121 1.07487 1.07986 1.08620 1.08725 1.09609 1.09925 1.10740 1.11054 1.11411 1.12335 1.13006 1.13290 1.14014 1.14665 1.14857 1.15350 1.15757 1.16191 1.16874 1.17279 1.17457 1.17828 1.18292 1.19381 1.19763 1.20007 1.20278 1.21381 1.21552 1.22776 1.23452 1.23983 1.25052 1.25381 1.26240 1.26589 1.27508 1.27984 1.28990 1.30384 1.30640 1.31609 1.32538 1.33054 1.33529 1.34711 1.35641 1.36246 1.37188 1.38275 1.38438 1.39392 1.40631 1.40701 1.41750 1.43182 1.44519 1.44845 1.46258 1.47195 1.47677 1.47905 1.48982 1.49582 1.50143 1.50746 1.51261 1.51966 1.52672 1.53415 1.53679 1.55035 1.55525 1.56565 1.57336 1.58006 1.58549 1.59641 1.60618 1.62201 1.62812 1.63545 1.64493 1.66152 1.67161 1.68361 1.68750 1.71158 1.71813 1.73083 1.74820 1.75424 1.76250 1.78123 1.79139 1.80939 1.81469 1.83425 1.83964 1.84970 1.85784 1.87095 1.87433 1.89607 1.90370 1.91305 1.92116 1.92980 1.93773 1.94218 1.94690 1.95417 1.97166 1.97928 1.98335 2.00132 2.00604 2.03364 2.04563 2.05326 2.05356 2.05897 2.06616 2.07684 2.08439 2.09667 2.10899 2.12164 2.12686 2.14473 2.15159 2.16548 2.16963 2.17724 2.19172 2.20588 2.21027 2.22725 2.22951 2.23823 2.25030 2.25111 2.28155 2.28923 2.29666 2.32118 2.33397 2.34915 2.35740 2.38036 2.39643 2.42720 2.43466 2.45122 2.46769 2.47589 2.48273 2.49390 2.50527 2.50903 2.53483 2.55022 2.55294 2.59274 2.60099 2.62306 2.63292 2.64518 2.66158 2.67377 2.69413 2.70388 2.71703 2.73483 2.74899 2.77447 2.78903 2.79747 2.80127 2.81303 2.83606 2.84058 2.85239 2.85989 2.87820 2.88127 2.89095 2.89651 2.90305 2.91421 2.92961 2.94440 2.94603 2.95187 2.98371 2.99495 2.99784 3.01886 3.02716 3.03293 3.04058 3.05476 3.05822 3.07292 3.08821 3.09369 3.10953 3.11656 3.13498 3.14068 3.15567 3.17112 3.18044 3.20022 3.21011 3.21675 3.22916 3.23952 3.24456 3.25186 3.26269 3.27600 3.27859 3.29174 3.31767 3.32335 3.32875 3.34085 3.35056 3.35733 3.36696 3.37962 3.39251 3.40940 3.41088 3.42771 3.43208 3.44553 3.46030 3.46884 3.48888 3.50768 3.51680 3.53223 3.53897 3.54518 3.54878 3.57857 3.57996 3.58494 3.59866 3.62377 3.63132 3.64754 3.65281 3.66695 3.68012 3.68734 3.71376 3.73418 3.74132 3.76275 3.76652 3.78867 3.79801 3.81997 3.83336 3.84267 3.86840 3.89855 3.91314 3.92676 3.92879 3.94727 3.95124 3.97553 3.98499 3.99825 4.01190 4.03446 4.04025 4.05826 4.08751 4.09535 4.11702 4.12057 4.13445 4.15248 4.16324 4.17608 4.18921 4.21080 4.21954 4.22995 4.24848 4.25774 4.27045 4.28229 4.30390 4.30741 4.32514 4.33592 4.34006 4.34776 4.36382 4.36980 4.38749 4.41166 4.42515 4.43001 4.45805 4.46879 4.49055 4.49166 4.50755 4.51624 4.52314 4.53639 4.55245 4.55723 4.57288 4.58002 4.59889 4.61193 4.62109 4.64689 4.65552 4.68014 4.70019 4.71485 4.74111 4.75404 4.76981 4.78275 4.79091 4.80350 4.84123 4.85680 4.87974 4.89381 4.90337 4.92112 4.94239 4.97956 5.02042 5.04281 5.04636 5.04802 5.06770 5.07613 5.08114 5.09631 5.12160 5.13276 5.13443 5.14194 5.15436 5.15548 5.18229 5.20877 5.24624 5.25411 5.26158 5.26383 5.28225 5.32420 5.34128 5.37728 5.41629 5.42710 5.46387 5.48137 5.49785 5.50153 5.56226 5.58751 5.60206 5.61139 5.62838 5.63567 5.68836 5.71028 5.71978 5.72311 5.77292 5.79881 5.81260 5.83071 5.84784 5.85404 5.88709 5.90043 5.92924 5.94798 5.98835 6.06007 6.14144 6.16784 6.18688 6.28404 6.30964 6.34328 6.39540 6.45195 6.48524 6.54180 6.61715 7.12543 7.15611 7.16752 7.21042 7.22991 7.27349 7.30691 7.31141 7.32704 7.34917 7.36925 7.38142 7.40834 7.42240 7.44890 7.47095 7.49621 7.50535 7.55449 7.57628 7.60090 7.62276 7.66287 7.73868 7.75573 7.79379 7.84647 7.87942 7.94707 7.96997 8.02926 8.05941 8.08549 8.10466 8.15232 8.20392 8.20613 8.22164 8.28619 8.35525 8.37894 8.43055 8.46489 8.64476 10.01481 10.16004 10.39215 10.39963 10.42118 10.49153 10.52153 10.55437 10.56596 10.58901 10.65069 10.68993 10.71656 10.79248 10.81217 10.92032 10.94437 10.98207 11.03235 11.17935 11.30961 11.33612 11.41423 11.47404 11.56131 11.76027 14.32260 14.34751 14.38906 14.40471 14.46148 14.47840 14.56064 14.59036 14.61018 14.66326 14.84558 14.89686 15.08842 15.10761 15.41825 17.43504 17.94115 17.99918 24.29040 24.34050 24.37270 24.40244 24.52116 24.70781 25.22097 25.53812 25.93140 26.41920 28.04657 36.06292 36.14891 36.17047 36.25802 36.28693 50.22509 50.30698 50.45047 189.59249 216.03197 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 Cl S O O O N N N N N C C C C C C C C H H H H H H H H H H -0.396879 -0.098424 -0.708757 -0.500443 -0.576876 -0.591529 -0.743273 -0.426317 -0.789928 0.313160 0.330012 1.284732 -0.697869 0.360151 0.977550 -0.162430 0.013190 0.638076 0.178899 0.165805 0.188328 0.206478 0.171055 0.175124 0.162623 0.163708 0.176576 0.187258 -0.00000 3.7925 -10.6251 0.1568 11.2828 -127.9512 -134.7278 -110.2230 -25.1116 12.9442 12.6347 -3.6505 -10.4271 14.0777 -25.1116 12.9442 12.6347 133.4119 -89.7575 2.3927 -31.2472 -41.5040 60.7328 15.6067 -6.4299 -4.1086 14.2016 -5539.6940 -2008.3407 -642.4446 -366.1616 130.5045 -169.5762 93.0220 19.3493 10.6015 -1278.4020 -951.6931 -396.6157 51.8438 28.1074 -14.2476 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-327 VALENTIN 2023-05-19T00:00:00.000 0 Single Point Thiamethoxam/ CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1668.9441153 RMSD=3.675e-09 Dipole=0.4437611,4.3827915,0.5466154 Quadrupole=-12.9176942,-0.2159228,13.133617,19.3425777,-7.5779668,4.0815589 PG=C01 [X(C8H10Cl1N5O3S1)] 0 -4.4518147991 -1.6873432978 -1.0935997363 0 -1.663655588 -1.1333454306 -0.0646530275 0 1.176446575 3.1682692295 -0.4835172099 0 3.6504370104 -1.081904484 0.6108711373 0 2.4652619853 -2.757152146 -0.1130357025 0 0.7244947766 1.2197415605 0.7905242889 0 2.5230808533 1.2608363969 -0.6559635299 0 1.4885921163 -0.7981530682 0.0037785221 0 -3.776811462 0.1446865363 0.7246874285 0 2.5816654109 -1.5492664679 0.1608785067 0 0.4617788603 2.6618929787 0.6144177801 0 1.6349207323 0.5546369491 0.0574547675 0 -0.1628845115 0.5228256098 1.7335865883 0 2.5187379548 2.7073341621 -0.4528194793 0 -1.4797477999 0.1326632168 1.1340734236 0 3.3830886355 0.6759791444 -1.6849722363 0 -2.7002646537 0.6735721714 1.4061587493 0 -3.3758301259 -0.794308076 -0.064439223 0 -0.5988598131 2.8081871703 0.4028593651 0 0.7338446398 3.1762545397 1.5443034453 0 -0.3567509022 1.2088369957 2.5622887733 0 0.3656536618 -0.3396970284 2.1345049743 0 2.9847895027 2.9561042146 0.5074947158 0 3.0538286989 3.1870580986 -1.2675960407 0 4.3788259553 0.4698417935 -1.288091171 0 3.4557512618 1.3795082621 -2.5148791683 0 2.9474113935 -0.249963591 -2.0586317639 0 -2.866550076 1.4732628374 2.115743227