Gaussian 16 GINC-HAMILTON06 ALCAMI Optimization Mecarbam CONF1045 octanol EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 87 87 562 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C10H20NO5PS2)] C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.21446099999986 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5505,.2586,1.928;-3.5217,-.7392,-.4766;-1.6777,-.4224,-.0396;-.8518,.5986,-.9483;-.654,-1.6412,-.1803;2.9074,.3908,-1.0697;.4258,2.6407,1.8549;2.4651,-.7542,.797;1.8391,1.4562,.563;.2574,.321,2.1802;.8535,1.5547,1.5312;-1.4007,1.8915,-1.2881;-.9214,-2.8884,.4903;2.2326,2.686,-.129;2.4053,.2554,.1399;-1.3862,2.0617,-2.7843;.2317,-3.822,.2336;3.5712,-.7359,-1.6708;2.5943,-1.622,-2.4025;.698,-.6277,1.9101;.3833,.4377,3.259;-.7853,2.6442,-.7957;-2.4177,1.9918,-.9019;-1.8562,-3.3066,.111;-1.0427,-2.7092,1.562;1.9583,3.5397,.4784;1.7395,2.7746,-1.0962;3.3096,2.7099,-.2707;-.3787,1.9653,-3.1905;-1.7521,3.0584,-3.0333;-2.0326,1.3338,-3.275;.0395,-4.7662,.7439;1.1693,-3.42,.617;.3469,-4.0357,-.829;4.1334,-1.2883,-.9185;4.2842,-.2926,-2.3634;1.867,-2.0765,-1.731;2.057,-1.0708,-3.1739;3.144,-2.4277,-2.8903; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476238/Gau-56091.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476238/" chk=opt-b3lyp-pople.chk #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 Mecarbam CONF1045 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.086 1.8265 1.9214 1.5969 1.5979 1.4451 1.4411 1.3166 1.4392 1.2112 1.2061 1.3852 1.465 1.3934 1.516 1.0804 1.0924 1.5059 1.0898 1.0924 1.5056 1.0921 1.0933 1.0831 1.0893 1.0866 1.0906 1.0906 1.0902 1.0903 1.0898 1.09 1.5083 1.0896 1.0883 1.0892 1.0897 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 101.639 109.0764 107.2476 107.0393 118.1847 117.9739 96.1001 120.6246 120.0182 118.6253 117.4903 124.2448 118.0886 110.9692 109.8237 104.7192 116.5676 106.8865 107.0832 120.1197 118.4512 121.4064 109.3334 107.2937 110.6449 111.4279 110.4765 107.6121 108.3713 109.1828 109.5679 111.0299 110.7146 107.9555 109.1919 111.4791 110.2596 108.6189 107.8723 109.333 124.5923 110.2031 125.1714 111.6543 109.0821 111.4689 107.8015 108.73 107.9685 108.7945 111.7289 111.6373 107.8447 107.7591 108.9257 111.3369 110.2744 104.4211 111.7961 110.7846 107.928 112.2405 111.4447 108.9374 108.5592 107.7013 107.7933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 174.3039 -56.5976 45.6143 78.244 -52.0945 -166.7752 -76.0438 47.6404 173.9726 69.3674 -53.9884 179.5269 -125.7122 113.3084 -3.8175 -177.431 61.5117 -56.5271 0.3941 178.3852 87.4742 -37.2241 -152.9344 -5.893 172.3486 179.0376 -2.7208 21.3941 -98.6228 139.7447 -163.2252 76.7579 -44.8746 156.5798 -25.4433 -18.4623 159.5146 56.559 -121.7111 -176.7356 4.9943 -57.0632 124.6667 -58.0172 -177.056 63.8123 60.4152 -58.6236 -177.7553 179.9868 60.948 -58.1837 179.626 60.6735 -61.5829 -60.4655 -179.4181 58.3256 59.4348 -59.5178 178.2258 -64.1087 57.9011 176.7087 59.7307 -178.2595 -59.4519 -179.8463 -57.8365 60.9712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 581 A 562 A 886 581 2202.6059315371 39 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= 562 RedAO= T EigKep= 9.06D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Berny optimization. local minimum Step number 39 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00426 0.00471 0.00578 0.00648 0.00695 0.00814 0.01125 0.01295 0.01622 0.01685 0.01979 0.02809 0.03123 0.04595 0.05089 0.05404 0.05525 0.05654 0.05705 0.05712 0.05762 0.05780 0.05828 0.05925 0.05968 0.05979 0.06038 0.07094 0.07442 0.07596 0.07623 0.09355 0.11141 0.11260 0.11412 0.11770 0.11792 0.13117 0.13591 0.13770 0.13978 0.14450 0.15538 0.15900 0.15946 0.15967 0.15982 0.15992 0.16007 0.16064 0.16082 0.16199 0.16222 0.16869 0.17027 0.17117 0.20720 0.21484 0.22184 0.22311 0.22956 0.23642 0.24823 0.25190 0.25372 0.25855 0.26692 0.29477 0.30219 0.30805 0.31573 0.31725 0.32121 0.32333 0.34079 0.34446 0.34499 0.34548 0.34576 0.34691 0.34748 0.34758 0.34772 0.34792 0.34820 0.34884 0.34904 0.34983 0.35030 0.35060 0.35304 0.35398 0.35666 0.35968 0.36265 0.38139 0.39281 0.40355 0.42666 0.44207 0.46455 0.49208 0.49910 0.52508 0.54852 0.63312 0.97304 1.01849 1.17361 2.56665 -6.48041713e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4.01494 3.50665 3.68873 3.03735 3.03390 2.76736 2.76321 2.51244 2.76607 2.31302 2.29217 2.62536 2.79303 2.66184 2.87201 2.04453 2.06118 2.85467 2.06423 2.06437 2.85466 2.06472 2.06624 2.05741 2.06124 2.04909 2.06138 2.06745 2.06484 2.06713 2.06414 2.06469 2.86207 2.06078 2.05896 2.06016 2.06400 2.06790 1.77042 1.92035 1.87213 1.86707 2.05254 2.05946 1.66869 2.13255 2.13562 2.04908 2.01958 2.16902 2.09314 1.94383 1.90678 1.81955 2.01117 1.86506 1.90691 2.08146 2.08104 2.11976 1.87653 1.88026 1.90380 1.95616 1.94411 1.90120 1.86914 1.89475 1.89337 1.95256 1.94883 1.90335 1.89714 1.92928 1.90854 1.90361 1.90875 1.91630 2.17661 1.93250 2.17366 1.93795 1.90276 1.93114 1.89664 1.90128 1.89321 1.90399 1.93455 1.93437 1.89581 1.89240 1.90185 1.93521 1.89566 1.80526 1.95924 1.95427 1.90730 1.94157 1.93443 1.89919 1.89846 1.89705 1.89217 3.05716 -0.97404 0.80004 1.48064 -0.76086 -2.79748 -1.25253 0.92137 3.11536 1.18150 -0.99319 3.10111 -2.74724 1.42443 -0.63678 3.12287 1.01174 -1.05440 0.02249 3.13443 1.46274 -0.69788 -2.72279 -0.08910 3.00593 3.11055 -0.07760 0.87088 -1.21790 2.95360 -2.32607 1.86834 -0.24335 2.66503 -0.50615 -0.41621 2.69580 1.15485 -1.94020 -2.94395 0.24419 -0.82186 2.36628 -1.00604 -3.09508 1.10746 1.05708 -1.03196 -3.11261 -3.09095 1.10320 -0.97745 3.12708 1.04039 -1.07372 -1.08200 3.11449 1.00038 1.05679 -1.02991 3.13917 -1.08988 1.02471 3.10383 1.03389 -3.13470 -1.05558 -3.09635 -0.98176 1.09736 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 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0.00009 0.00012 0.00011 0.00011 0.00010 0.00010 0.00010 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00005 -0.00006 -0.00005 -0.00003 -0.00004 -0.00003 4.01491 3.50662 3.68873 3.03734 3.03393 2.76733 2.76321 2.51242 2.76608 2.31303 2.29218 2.62537 2.79303 2.66184 2.87202 2.04453 2.06118 2.85468 2.06423 2.06437 2.85467 2.06472 2.06624 2.05741 2.06124 2.04909 2.06138 2.06745 2.06484 2.06713 2.06415 2.06469 2.86207 2.06078 2.05896 2.06017 2.06400 2.06790 1.77044 1.92034 1.87215 1.86708 2.05255 2.05946 1.66867 2.13259 2.13557 2.04909 2.01957 2.16901 2.09316 1.94383 1.90679 1.81956 2.01116 1.86505 1.90690 2.08147 2.08103 2.11976 1.87653 1.88029 1.90380 1.95614 1.94412 1.90120 1.86914 1.89476 1.89337 1.95255 1.94884 1.90335 1.89716 1.92927 1.90854 1.90362 1.90875 1.91629 2.17661 1.93250 2.17367 1.93794 1.90276 1.93115 1.89665 1.90128 1.89322 1.90400 1.93454 1.93436 1.89581 1.89240 1.90186 1.93519 1.89566 1.80527 1.95925 1.95428 1.90731 1.94157 1.93442 1.89919 1.89846 1.89705 1.89218 3.05716 -0.97403 0.80004 1.48073 -0.76076 -2.79738 -1.25262 0.92128 3.11526 1.18142 -0.99325 3.10105 -2.74746 1.42422 -0.63700 3.12261 1.01149 -1.05465 0.02254 3.13455 1.46280 -0.69782 -2.72273 -0.08913 3.00588 3.11040 -0.07778 0.87104 -1.21776 2.95376 -2.32579 1.86860 -0.24307 2.66521 -0.50591 -0.41614 2.69592 1.15490 -1.94012 -2.94389 0.24427 -0.82182 2.36635 -1.00594 -3.09497 1.10755 1.05719 -1.03184 -3.11250 -3.09084 1.10331 -0.97735 3.12705 1.04036 -1.07375 -1.08203 3.11446 1.00035 1.05676 -1.02994 3.13914 -1.08991 1.02468 3.10380 1.03384 -3.13476 -1.05563 -3.09638 -0.98179 1.09733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001283 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.187683e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.1246 1.8556 1.952 1.6073 1.6055 1.4644 1.4622 1.3295 1.4637 1.224 1.213 1.3893 1.478 1.4086 1.5198 1.0819 1.0907 1.5106 1.0923 1.0924 1.5106 1.0926 1.0934 1.0887 1.0908 1.0843 1.0908 1.094 1.0927 1.0939 1.0923 1.0926 1.5145 1.0905 1.0896 1.0902 1.0922 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 101.4378 110.0281 107.2654 106.9754 117.6021 117.9981 95.6088 122.1862 122.3618 117.4036 115.7135 124.2755 119.9281 111.3734 109.2502 104.2525 115.2313 106.8599 109.2578 119.2591 119.2349 121.453 107.5175 107.7312 109.0795 112.0795 111.3893 108.9308 107.0937 108.5611 108.4824 111.8735 111.6597 109.0539 108.6981 110.5399 109.3512 109.0688 109.3631 109.7959 124.7107 110.7241 124.5417 111.0363 109.02 110.6464 108.6697 108.9354 108.4732 109.0907 110.8414 110.8312 108.6217 108.4264 108.9681 110.8795 108.6136 103.4338 112.2562 111.9715 109.2804 111.2437 110.8344 108.8153 108.7736 108.6928 108.4133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 175.1624 -55.8083 45.839 84.8342 -43.5943 -160.2836 -71.7645 52.7907 178.4967 67.6948 -56.9053 177.6807 -157.405 81.614 -36.485 178.9275 57.9686 -60.4126 1.2885 179.5899 83.809 -39.9856 -156.0043 -5.1051 172.2274 178.2215 -4.4461 49.8979 -69.7804 169.2285 -133.2737 107.0479 -13.9431 152.6947 -29.0005 -23.8468 154.458 66.1679 -111.1651 -168.676 13.9909 -47.0891 135.5778 -57.6418 -177.3348 63.4526 60.566 -59.1269 -178.3395 -177.0982 63.2089 -56.0038 179.1687 59.6099 -61.5195 -61.9943 178.4469 57.3175 60.5494 -59.0094 179.8612 -62.4456 58.7118 177.8365 59.2376 -179.605 -60.4803 -177.4078 -56.2504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0496843361 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5505,.2586,1.928;-3.5217,-.7392,-.4766;-1.6776,-.4224,-.0396;-.8519,.5986,-.9483;-.654,-1.6412,-.1803;2.9075,.3908,-1.0697;.4258,2.6407,1.8549;2.4651,-.7542,.797;1.8391,1.4562,.563;.2574,.321,2.1802;.8535,1.5547,1.5312;-1.4007,1.8915,-1.2881;-.9214,-2.8884,.4903;2.2326,2.686,-.129;2.4053,.2554,.1399;-1.3862,2.0617,-2.7843;.2317,-3.822,.2336;3.5712,-.7359,-1.6708;2.5943,-1.622,-2.4025;.698,-.6277,1.9101;.3833,.4377,3.259;-.7853,2.6442,-.7957;-2.4177,1.9918,-.9019;-1.8562,-3.3066,.111;-1.0427,-2.7092,1.562;1.9583,3.5397,.4784;1.7395,2.7746,-1.0962;3.3096,2.7099,-.2707;-.3787,1.9653,-3.1905;-1.7521,3.0584,-3.0333;-2.0326,1.3338,-3.275;.0395,-4.7662,.7439;1.1693,-3.42,.617;.3469,-4.0357,-.829;4.1334,-1.2883,-.9185;4.2841,-.2926,-2.3634;1.867,-2.0765,-1.731;2.057,-1.0708,-3.1739;3.144,-2.4277,-2.8903; 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1.775008 1.773547 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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0.3425193 0.2638976 0.2334241 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= 572 572 572 572 572 MxSgAt= 39 MxSgA2= 39. 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= 562 RedAO= T EigKep= 9.95D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 2.59425828e+00 9.44539916e-01 6.70249869e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007930943 0.001967173 0.009923718 -0.015830261 -0.002665256 -0.005384365 0.004558544 -0.000259270 0.001198979 0.006167654 -0.001915621 -0.002074789 0.006176296 0.001673858 -0.004207105 0.001263788 0.009504930 -0.009559359 -0.005510829 0.016106144 0.004702799 0.000921894 -0.012766133 0.007696797 -0.000651216 0.002903812 0.000497378 0.005112662 -0.003385766 0.004339252 0.002657811 -0.010249134 0.000171197 -0.003020152 0.011254538 -0.001874572 -0.001803287 -0.010136630 0.005088514 0.002392163 0.008026652 -0.003505167 -0.001263618 0.000791240 0.002399900 0.000003756 0.000583412 -0.003340624 0.002751144 -0.002259014 -0.000371544 0.007000547 -0.007406124 -0.005219344 -0.002971599 -0.003537940 -0.001275513 0.000392331 0.000189255 -0.002810740 -0.000530602 0.001481742 0.000092798 0.002071691 -0.000705987 0.001357574 -0.000064733 -0.001356819 0.000546956 -0.000734762 0.000457081 -0.001185225 0.000368992 0.001450968 0.000657220 -0.001563335 0.000251067 0.002028788 -0.000840744 -0.001757525 -0.001222759 0.001300393 -0.002120448 -0.000662204 0.002080038 -0.001008403 0.000396286 -0.000911412 0.002534231 -0.000380631 -0.000827333 -0.001999898 0.000008438 -0.000839290 -0.002240332 0.001292916 0.001080069 0.001956150 0.000322209 -0.000248822 0.000785143 -0.002063795 -0.001075456 0.000576265 0.002766233 0.000425673 0.002099977 -0.000635367 -0.000900048 0.000622870 0.002364289 -0.000962560 0.002289606 -0.000953543 0.001755553 -0.001735813 -0.001125596 0.016106144 0.004264680 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1962.20554170375 -1962.20554253791 -0.000000834165 -1962.20554254344 -0.000000005527 -1962.20554254630 -0.000000002857 -1962.20554254684 -0.000000000546 -1962.20554254664 0.000000000204 -1962.20554254661 0.000000000030 -1962.20554255 7 1.957223195558e+03 -9.071143107437e+03 2.932992753385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414891295 LenY= 1414553153 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) PT216448.800S Thu Sep 5 01:22:09 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.283873 -0.306153 -0.201323 0.032482 0.094745 -0.023813 -0.285044 -0.327109 0.122692 -0.380392 -0.341951 -0.133863 -0.272500 -0.269679 -0.158861 -0.555749 -0.543050 -0.125333 -0.437101 0.267563 0.271390 0.211733 0.210248 0.212579 0.210086 0.199269 0.199520 0.188989 0.159996 0.166028 0.171195 0.166827 0.168051 0.166499 0.183564 0.181219 0.165928 0.161873 0.165572 -0.00000 -88.87039 -88.81661 -77.19633 -19.18027 -19.16404 -19.16402 -19.12483 -19.12060 -14.38010 -10.34943 -10.30700 -10.23344 -10.23273 -10.22984 -10.21907 -10.20248 -10.16145 -10.16051 -10.15731 -7.95659 -7.90446 -6.67856 -5.92035 -5.91667 -5.91050 -5.86881 -5.86117 -5.86099 -4.84053 -4.84047 -4.83862 -1.13497 -1.08793 -1.07278 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2.19679 2.21000 2.21819 2.25039 2.27862 2.30350 2.31090 2.32341 2.34625 2.35300 2.35581 2.37085 2.45346 2.46512 2.47445 2.48154 2.48880 2.49660 2.50225 2.51251 2.51567 2.52860 2.53643 2.53925 2.55528 2.58088 2.59077 2.59192 2.59923 2.61102 2.61481 2.62150 2.62658 2.63634 2.64009 2.64675 2.66757 2.67861 2.68646 2.69415 2.69583 2.70822 2.72429 2.73346 2.77004 2.77485 2.78577 2.80320 2.81225 2.82871 2.83995 2.85389 2.86022 2.86517 2.87333 2.88891 2.89374 2.90601 2.91862 2.92626 2.93027 2.93699 2.95212 2.96460 2.97043 2.99387 3.01020 3.02603 3.07263 3.09821 3.11136 3.11896 3.13767 3.15127 3.19434 3.23121 3.26303 3.27694 3.31567 3.32010 3.33554 3.34379 3.37252 3.43147 3.44272 3.44875 3.58594 3.61269 3.65638 3.77891 3.78490 3.81260 3.81375 3.82308 3.82493 3.82870 3.82904 3.83263 3.84587 3.84854 3.86048 3.88182 3.92660 4.00056 4.01858 4.02094 4.03470 4.13824 4.17024 4.24183 4.24861 4.26500 4.84369 4.92335 5.09002 5.10521 5.10703 5.14343 5.18596 5.21056 5.22177 5.23459 5.25320 5.42620 5.46458 5.54868 5.66687 5.81546 5.92030 7.20307 7.94447 7.99753 13.95688 14.00413 14.05485 17.35060 17.36005 17.37160 17.44957 17.46956 17.52547 23.82909 23.83261 23.86293 23.87738 23.88836 23.89251 23.96145 23.98662 24.00883 24.02608 35.54470 49.91954 49.92993 49.94770 50.01696 50.03431 163.34385 189.13804 189.19452 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.307371 -0.274863 -0.294070 -0.007109 0.041356 -0.034500 -0.307797 -0.297534 0.099888 -0.444046 -0.151810 -0.117325 -0.205299 -0.306133 -0.111959 -0.628623 -0.511447 -0.146243 -0.450634 0.266837 0.268698 0.211092 0.201431 0.212736 0.208998 0.194513 0.202139 0.188457 0.168163 0.173975 0.170777 0.167424 0.168118 0.166919 0.185108 0.185887 0.171840 0.161696 0.165969 -0.00000 1.96103188e+00 1.93774906e+00 1.25382007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9844 4.9253 0.3187 7.0146 -137.5434 -141.9226 -132.0610 -2.5553 17.2099 -4.7608 -0.3677 -4.7469 5.1147 -2.5553 17.2099 -4.7608 106.3730 96.5285 -7.6852 5.8738 44.4411 -22.1373 9.9136 -5.0470 26.8832 3.5034 -3473.3936 -2518.5170 -1745.2740 -78.9234 106.5734 84.4296 -57.6963 67.0870 3.5256 -955.7734 -910.4383 -705.0265 -21.6650 86.1805 -21.9120 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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)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1962.2055425 5.828E-9 5.761E-6 -8.0298192,5.1585443,2.8712749,0.2656938,-4.920967,-10.9268071 C01 [X(C10H20N1O5P1S2)] 2.4590968 -0.3431854 -1.2047012 0.000008680 -0.000002190 0.000000582 -0.000003505 -0.000007899 0.000005833 -0.000003886 0.000006592 0.000011723 -0.000005294 -0.000002003 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6043,.2297,1.864;-3.4309,-1.0014,-.6485;-1.6014,-.6267,-.0803;-.7101,.3254,-1.0197;-.5559,-1.8448,-.0544;2.5099,.594,-1.2831;.4693,2.6967,2.0995;2.3393,-.6544,.5845;1.7006,1.5783,.5752;.2136,.3419,2.2194;.8131,1.6142,1.6434;-1.1698,1.6472,-1.4509;-.791,-3.0617,.7215;2.0668,2.8902,.0014;2.1933,.3943,-.0074;-.4092,2.0062,-2.7057;.3853,-3.9777,.478;3.0479,-.5442,-2.0299;1.9306,-1.4176,-2.5616;.6949,-.5761,1.9095;.27,.429,3.3052;-.9743,2.3493,-.6372;-2.246,1.6085,-1.6347;-1.7309,-3.5093,.3901;-.8781,-2.7886,1.7767;2.3679,3.5533,.8108;1.2167,3.3298,-.5219;2.8955,2.763,-.6862;.667,1.9933,-2.5284;-.6998,3.012,-3.0234;-.6442,1.3071,-3.5119;.2497,-4.8958,1.0571;1.3184,-3.5033,.7899;.4582,-4.2438,-.5791;3.7298,-1.0951,-1.3813;3.6155,-.0747,-2.8327;1.3425,-1.8449,-1.7491;1.2665,-.8452,-3.2129;2.3678,-2.2337,-3.145; Gaussian 16 GINC-HAMILTON06 ALCAMI Optimization Mecarbam CONF1045 octanol EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6043,.2297,1.864;-3.4309,-1.0014,-.6485;-1.6014,-.6267,-.0803;-.7101,.3254,-1.0197;-.5559,-1.8448,-.0544;2.5099,.594,-1.2831;.4693,2.6967,2.0995;2.3393,-.6544,.5845;1.7006,1.5783,.5752;.2136,.3419,2.2194;.8131,1.6142,1.6434;-1.1698,1.6472,-1.4509;-.791,-3.0617,.7215;2.0668,2.8902,.0014;2.1933,.3943,-.0074;-.4092,2.0062,-2.7057;.3853,-3.9777,.478;3.0479,-.5442,-2.0299;1.9306,-1.4176,-2.5616;.6949,-.5761,1.9095;.27,.429,3.3052;-.9743,2.3493,-.6372;-2.246,1.6085,-1.6347;-1.7309,-3.5093,.3901;-.8781,-2.7886,1.7767;2.3679,3.5533,.8108;1.2167,3.3298,-.5219;2.8955,2.763,-.6862;.667,1.9933,-2.5284;-.6998,3.012,-3.0234;-.6442,1.3071,-3.5119;.2497,-4.8958,1.0571;1.3184,-3.5033,.7899;.4582,-4.2438,-.5791;3.7298,-1.0951,-1.3813;3.6155,-.0747,-2.8327;1.3425,-1.8449,-1.7491;1.2665,-.8452,-3.2129;2.3678,-2.2337,-3.145; Optimization Mecarbam CONF1045 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.1246 1.8556 1.952 1.6073 1.6055 1.4644 1.4622 1.3295 1.4637 1.224 1.213 1.3893 1.478 1.4086 1.5198 1.0819 1.0907 1.5106 1.0923 1.0924 1.5106 1.0926 1.0934 1.0887 1.0908 1.0843 1.0908 1.094 1.0927 1.0939 1.0923 1.0926 1.5145 1.0905 1.0896 1.0902 1.0922 1.0943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 101.4378 110.0281 107.2654 106.9754 117.6021 117.9981 95.6088 122.1862 122.3618 117.4036 115.7135 124.2755 119.9281 111.3734 109.2502 104.2525 115.2313 106.8599 109.2578 119.2591 119.2349 121.453 107.5175 107.7312 109.0795 112.0795 111.3893 108.9308 107.0937 108.5611 108.4824 111.8735 111.6597 109.0539 108.6981 110.5399 109.3512 109.0688 109.3631 109.7959 124.7107 110.7241 124.5417 111.0363 109.02 110.6464 108.6697 108.9354 108.4732 109.0907 110.8414 110.8312 108.6217 108.4264 108.9681 110.8795 108.6136 103.4338 112.2562 111.9715 109.2804 111.2437 110.8344 108.8153 108.7736 108.6928 108.4133 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 175.1624 -55.8083 45.839 84.8342 -43.5943 -160.2836 -71.7645 52.7907 178.4967 67.6948 -56.9053 177.6807 -157.405 81.614 -36.485 178.9275 57.9686 -60.4126 1.2885 179.5899 83.809 -39.9856 -156.0043 -5.1051 172.2274 178.2215 -4.4461 49.8979 -69.7804 169.2285 -133.2737 107.0479 -13.9431 152.6947 -29.0005 -23.8468 154.458 66.1679 -111.1651 -168.676 13.9909 -47.0891 135.5778 -57.6418 -177.3348 63.4526 60.566 -59.1269 -178.3395 -177.0982 63.2089 -56.0038 179.1687 59.6099 -61.5195 -61.9943 178.4469 57.3175 60.5494 -59.0094 179.8612 -62.4456 58.7118 177.8365 59.2376 -179.605 -60.4803 -177.4078 -56.2504 62.8743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00242 0.00271 0.00294 0.00301 0.00311 0.00480 0.00635 0.00692 0.01134 0.01245 0.01603 0.02267 0.03261 0.04283 0.04321 0.04329 0.04378 0.04451 0.04462 0.04493 0.04512 0.04533 0.04593 0.04689 0.05834 0.05921 0.06021 0.06122 0.06288 0.06368 0.06661 0.07980 0.08968 0.09422 0.09497 0.09528 0.09798 0.10782 0.11008 0.11796 0.12249 0.12429 0.12437 0.12459 0.12563 0.12609 0.12886 0.13111 0.13272 0.13407 0.14034 0.14224 0.15177 0.16532 0.16623 0.16649 0.17141 0.17709 0.17740 0.18279 0.19566 0.19791 0.20682 0.22711 0.23101 0.23803 0.24047 0.24648 0.25567 0.26394 0.26594 0.27409 0.27801 0.28468 0.29851 0.30379 0.31556 0.31736 0.33040 0.33063 0.33169 0.33354 0.33510 0.33558 0.33623 0.33684 0.33777 0.33872 0.33944 0.34154 0.34258 0.34285 0.34480 0.34620 0.34751 0.34816 0.35261 0.35535 0.35834 0.36064 0.36833 0.39237 0.39684 0.46348 0.51428 0.52693 0.78133 0.82188 0.91632 1.42277 Angle between quadratic step and forces= 81.54 degrees. 1 2 0.00053704 0.00000016 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4.01494 3.50665 3.68873 3.03735 3.03390 2.76736 2.76321 2.51244 2.76607 2.31302 2.29217 2.62536 2.79303 2.66184 2.87201 2.04453 2.06118 2.85467 2.06423 2.06437 2.85466 2.06472 2.06624 2.05741 2.06124 2.04909 2.06138 2.06745 2.06484 2.06713 2.06414 2.06469 2.86207 2.06078 2.05896 2.06016 2.06400 2.06790 1.77042 1.92035 1.87213 1.86707 2.05254 2.05946 1.66869 2.13255 2.13562 2.04908 2.01958 2.16902 2.09314 1.94383 1.90678 1.81955 2.01117 1.86506 1.90691 2.08146 2.08104 2.11976 1.87653 1.88026 1.90380 1.95616 1.94411 1.90120 1.86914 1.89475 1.89337 1.95256 1.94883 1.90335 1.89714 1.92928 1.90854 1.90361 1.90875 1.91630 2.17661 1.93250 2.17366 1.93795 1.90276 1.93114 1.89664 1.90128 1.89321 1.90399 1.93455 1.93437 1.89581 1.89240 1.90185 1.93521 1.89566 1.80526 1.95924 1.95427 1.90730 1.94157 1.93443 1.89919 1.89846 1.89705 1.89217 3.05716 -0.97404 0.80004 1.48064 -0.76086 -2.79748 -1.25253 0.92137 3.11536 1.18150 -0.99319 3.10111 -2.74724 1.42443 -0.63678 3.12287 1.01174 -1.05440 0.02249 3.13443 1.46274 -0.69788 -2.72279 -0.08910 3.00593 3.11055 -0.07760 0.87088 -1.21790 2.95360 -2.32607 1.86834 -0.24335 2.66503 -0.50615 -0.41621 2.69580 1.15485 -1.94020 -2.94395 0.24419 -0.82186 2.36628 -1.00604 -3.09508 1.10746 1.05708 -1.03196 -3.11261 -3.09095 1.10320 -0.97745 3.12708 1.04039 -1.07372 -1.08200 3.11449 1.00038 1.05679 -1.02991 3.13917 -1.08988 1.02471 3.10383 1.03389 -3.13470 -1.05558 -3.09635 -0.98176 1.09736 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 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0.00018 0.00017 0.00021 0.00021 0.00020 0.00019 0.00019 0.00018 -0.00013 -0.00014 -0.00012 -0.00012 -0.00012 -0.00010 -0.00012 -0.00013 -0.00011 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 4.01491 3.50663 3.68874 3.03735 3.03395 2.76733 2.76321 2.51248 2.76606 2.31301 2.29218 2.62541 2.79304 2.66179 2.87202 2.04453 2.06118 2.85469 2.06424 2.06438 2.85467 2.06472 2.06625 2.05742 2.06124 2.04908 2.06137 2.06745 2.06484 2.06713 2.06415 2.06469 2.86208 2.06078 2.05897 2.06017 2.06401 2.06790 1.77047 1.92034 1.87220 1.86705 2.05253 2.05946 1.66868 2.13258 2.13552 2.04907 2.01952 2.16902 2.09321 1.94380 1.90679 1.81956 2.01116 1.86506 1.90692 2.08145 2.08105 2.11976 1.87653 1.88030 1.90379 1.95613 1.94412 1.90119 1.86915 1.89477 1.89336 1.95255 1.94883 1.90335 1.89717 1.92924 1.90855 1.90361 1.90876 1.91629 2.17657 1.93252 2.17369 1.93793 1.90275 1.93115 1.89666 1.90128 1.89322 1.90401 1.93453 1.93436 1.89581 1.89240 1.90185 1.93521 1.89566 1.80527 1.95925 1.95426 1.90731 1.94157 1.93442 1.89918 1.89846 1.89705 1.89218 3.05710 -0.97409 0.80000 1.48083 -0.76064 -2.79729 -1.25244 0.92148 3.11546 1.18172 -0.99293 3.10139 -2.74775 1.42393 -0.63729 3.12241 1.01128 -1.05486 0.02265 3.13468 1.46270 -0.69793 -2.72284 -0.08919 3.00576 3.11016 -0.07807 0.87146 -1.21731 2.95421 -2.32520 1.86921 -0.24245 2.66551 -0.50558 -0.41603 2.69606 1.15506 -1.93991 -2.94376 0.24446 -0.82165 2.36657 -1.00586 -3.09490 1.10763 1.05729 -1.03175 -3.11241 -3.09075 1.10339 -0.97727 3.12695 1.04025 -1.07384 -1.08212 3.11437 1.00028 1.05666 -1.03003 3.13906 -1.08985 1.02474 3.10387 1.03392 -3.13467 -1.05555 -3.09631 -0.98172 1.09740 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001826 0.000537 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.171121e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 581 A 562 A 562 886 581 87 87 2218.7752172399 39 39 39 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 -0.0540106298 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.341400 0.000000 2.124615 1.951990 0.000000 3.020671 3.049752 1.607297 0.000000 3.013851 3.054529 1.605472 2.380201 0.000000 5.192636 6.183895 4.454142 3.241841 4.105632 0.000000 3.231262 6.036436 4.481572 4.091834 5.129886 4.475233 0.000000 4.239173 5.910636 3.996458 3.582159 3.194866 2.252896 4.125803 0.000000 3.794968 5.872316 4.024280 3.150320 4.147961 2.253258 2.256219 2.322267 0.000000 1.855641 4.828182 3.085617 3.368237 3.247147 4.195763 2.371711 2.860823 2.538384 0.000000 2.794427 5.486813 3.717855 3.327597 4.089137 3.533361 1.223998 2.932063 1.389282 1.519802 0.000000 3.631339 3.573670 2.689891 1.464424 3.810697 3.831160 4.048865 4.664140 3.514132 4.133862 3.675307 0.000000 3.577761 3.618158 2.688639 3.809287 1.462227 5.317713 6.053636 3.951249 5.268655 3.851919 5.028562 5.199680 0.000000 4.901475 6.766976 5.082476 3.915634 5.413163 2.668187 2.644127 3.602580 1.478010 3.853313 2.428253 3.759054 6.641611 0.000000 4.236850 5.830137 3.930333 3.075561 3.545929 1.329528 3.565474 1.212963 1.408585 2.980064 2.473536 3.868398 4.623938 2.499199 0.000000 5.046425 4.733704 3.904637 2.399638 4.677724 3.541065 4.933404 5.045628 3.924114 5.235893 4.534614 1.510627 6.129837 3.773738 4.080747 0.000000 4.856153 4.969009 3.935470 4.686142 2.391363 5.340056 6.869117 3.856695 5.710426 4.660602 5.728038 6.146484 1.510623 7.086879 4.755939 6.824569 0.000000 6.115887 6.640145 5.042153 3.987326 4.310580 1.463740 5.848470 2.710962 3.620307 5.184130 4.811044 4.788169 5.352079 4.109026 2.387796 4.348846 5.016811 0.000000 5.898763 5.707794 4.388321 3.519784 3.556836 2.452877 6.386642 3.263038 4.343721 5.376088 5.303100 4.498865 4.570417 5.014528 3.142610 4.149463 4.263983 1.514545 0.000000 2.436755 4.873042 3.038914 3.371485 2.651590 3.854391 3.286149 2.113248 2.726437 1.081919 2.209568 4.439938 3.130040 4.187931 2.619430 5.402586 3.703493 4.588742 4.714445 0.000000 2.372698 5.601286 4.009784 4.435739 4.139930 5.108510 2.576097 3.585766 3.289439 1.090730 2.112122 5.116424 4.470552 4.494571 3.830584 6.251406 5.236901 6.093171 6.370771 1.771628 0.000000 3.338474 4.154731 3.091910 2.076561 4.254998 3.954437 3.113515 4.636187 3.036311 3.687917 2.989364 1.092343 5.581950 3.154186 3.775235 2.171577 6.566821 5.146778 5.131394 4.222564 4.558335 0.000000 3.814930 3.031186 2.797846 2.093748 4.156858 4.875581 4.743480 5.574083 4.523261 4.744230 4.483729 1.092419 5.429528 4.787497 4.881608 2.163115 6.526385 5.728481 5.240333 5.097360 5.667807 1.777882 0.000000 4.021089 3.202859 2.923598 4.211261 2.085422 6.133620 6.802803 4.975463 6.139504 4.686097 5.856015 5.503988 1.092600 7.451747 5.549391 6.461554 2.169235 6.122534 5.147291 4.098413 5.292624 5.995907 5.527876 0.000000 3.105662 3.948671 2.940241 4.188623 2.085026 5.681787 5.657597 4.040782 5.211810 3.344812 4.718264 5.493487 1.093408 6.638768 4.769393 6.580368 2.167211 5.911078 5.346879 2.717906 3.742631 5.677445 5.730861 1.780261 0.000000 5.285246 7.516702 5.832857 4.821195 6.199749 3.627991 2.449364 4.213901 2.097996 4.115675 2.621307 4.611302 7.331099 1.088734 3.267965 4.740439 7.794776 5.032041 6.022835 4.588986 4.514973 3.836225 5.572297 8.176715 7.189551 0.000000 4.822992 6.354203 4.877629 3.603752 5.489780 3.120356 2.798395 4.284652 2.122627 4.177176 2.791962 3.064333 6.813853 1.090760 3.136246 3.027377 7.422388 4.542603 5.216184 4.630414 4.894674 2.403211 4.023902 7.502978 6.863442 1.775120 0.000000 5.759251 7.361731 5.663858 4.364990 5.791613 2.282441 3.694735 3.688133 2.102947 4.636485 3.329187 4.284495 7.035511 1.084330 2.562155 3.946203 7.286545 3.572955 4.682473 4.767606 5.317137 3.892162 5.354211 7.867917 7.150230 1.773117 1.779508 0.000000 5.249986 5.412469 4.243025 2.637128 4.727260 2.627689 4.685231 4.415500 3.297387 5.047227 4.191578 2.157531 6.183871 3.027243 3.352902 1.090836 6.691104 3.515030 3.637563 5.128148 6.052741 2.529297 3.071255 6.674301 6.617187 4.059180 2.472824 2.992056 0.000000 5.696083 5.404238 4.765975 3.351494 5.694186 4.379146 5.263971 5.974502 4.557043 5.953995 5.101121 2.134517 7.135946 4.101015 4.931381 1.094050 7.892600 5.260988 5.172385 6.257237 6.903842 2.491633 2.507769 7.432507 7.531155 4.940062 3.167253 4.295406 1.775086 0.000000 5.566278 4.614546 4.053636 2.679451 4.679409 3.927355 5.887175 5.434076 4.719749 5.875007 5.366158 2.154048 6.085219 4.711662 4.600712 1.092666 6.701424 4.388024 3.867400 5.893384 6.933991 3.075580 2.486145 6.293226 6.693168 5.727478 4.061406 4.757505 1.776909 1.774383 0.000000 5.509931 5.623352 4.790104 5.700442 3.345570 6.381462 7.666904 4.751792 6.652173 5.365241 6.560545 7.149552 2.135288 8.064677 5.735478 7.888617 1.093878 6.024639 5.293238 4.425413 5.779912 7.540536 7.468628 2.507988 2.496012 8.714102 8.431467 8.288329 7.777487 8.948994 7.755708 0.000000 4.861220 5.557397 4.190139 4.695558 2.641282 4.743914 6.393469 3.033251 5.100462 4.248501 5.212693 6.143324 2.156204 6.485296 4.073330 6.749699 1.092298 4.438320 3.994670 3.195387 4.784183 6.445588 6.686897 3.075477 2.511858 7.134272 6.958653 6.628128 6.453499 7.814272 6.745185 1.775600 0.000000 5.498718 5.063949 4.192178 4.736769 2.656890 5.301841 7.439545 4.216241 6.064100 5.377813 6.275502 6.173744 2.156294 7.336207 4.984930 6.658646 1.092586 4.743263 3.753081 4.438637 6.079359 6.747187 6.532793 2.504260 3.074647 8.147073 7.611793 7.419388 6.537945 7.743517 6.374126 1.773656 1.778395 0.000000 6.382731 7.198672 5.507560 4.675545 4.548558 2.085845 6.092991 2.447837 3.884887 5.233899 4.999600 5.615281 5.359696 4.534328 2.542924 5.338845 4.790859 1.090518 2.175819 4.506559 6.021261 5.877530 6.563824 6.227819 5.837246 5.316723 5.160803 4.007950 4.498241 6.259818 5.426014 5.701092 4.040809 4.610994 0.000000 7.028363 7.435106 5.924205 4.707174 5.315309 2.017596 6.473483 3.693518 4.244170 6.104972 5.544506 5.270071 6.400902 4.384236 3.197659 4.532572 6.052202 1.089556 2.171588 5.591967 7.008546 5.635746 6.214942 7.125131 6.986009 5.290925 4.762842 3.630167 3.614168 5.308966 4.529370 7.050026 5.491390 5.694644 1.777924 0.000000 5.103227 4.970781 3.596630 3.075007 2.544812 2.743741 6.016742 2.802977 4.153209 4.669715 4.873920 4.312325 3.483738 5.100095 2.961671 4.337600 3.228850 2.163074 1.090189 3.926196 5.645097 4.918878 4.981696 4.097900 4.272371 6.061825 5.319800 4.977376 3.974327 5.420725 4.121868 4.286867 3.032736 2.811712 2.529123 3.078017 0.000000 5.930617 5.354052 4.252726 3.176078 3.781054 2.709521 6.434497 3.950663 4.517938 5.659354 5.462451 3.905472 4.962413 4.992646 3.559626 3.346004 4.920598 2.159516 1.092224 5.161261 6.715835 4.675484 4.566121 5.391066 5.768187 6.062232 4.967443 4.696517 2.980753 4.333604 2.893523 5.972796 4.805281 4.375012 3.079813 2.501222 1.774229 0.000000 6.850987 6.432408 5.265837 4.532028 4.272078 3.388586 7.444330 4.050173 5.368070 6.328599 6.336564 5.517838 5.060922 6.020420 4.096482 5.087394 4.483085 2.135498 1.094285 5.576195 7.286637 6.201789 6.191228 5.560885 5.921690 7.009836 6.257698 5.593827 4.597837 6.078012 4.663055 5.406537 4.265703 3.777643 2.502406 2.513098 1.775008 1.773547 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4387,-1.7963,-1.0914;-3.2551,-.662,1.4735;-1.6465,-.3198,.4221;-.2463,-.2411,1.2073;-1.5048,1.1096,-.295;2.5433,1.1915,.3854;1.6138,-2.8194,-1.3687;1.4208,1.2972,-1.5651;2.1862,-.7315,-.7335;.0408,-1.1675,-2.0183;1.3366,-1.6272,-1.3707;.2025,-1.3032,2.1102;-2.5037,1.6162,-1.235;3.3163,-1.3337,.0046;1.9893,.6629,-.7016;1.2029,-.6956,3.0652;-2.0446,2.9864,-1.6753;2.4328,2.6404,.5611;1.1077,3.0078,1.1959;-.0522,-.0984,-2.1555;-.0204,-1.6615,-2.9888;.6451,-2.0937,1.4999;-.6613,-1.708,2.6425;-3.4707,1.6544,-.7278;-2.5698,.9226,-2.0777;3.8223,-2.0421,-.6493;2.9579,-1.8597,.8904;4.0111,-.5541,.2964;2.0381,-.248,2.5248;1.5907,-1.4799,3.722;.7291,.0708,3.6834;-2.7637,3.391,-2.3935;-1.065,2.9323,-2.1554;-1.9857,3.6686,-.8239;2.5737,3.1203,-.408;3.2756,2.8819,1.208;.2712,2.7199,.5589;.994,2.5208,2.167;1.077,4.0912,1.3468; 0.3425193 0.2638976 0.2334241 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= 562 RedAO= T EigKep= 9.95D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.20554254656 -1962.20554255 1 1.957223195101e+03 -9.071143113890e+03 2.932992760295e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414891295 LenY= 1414553153 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 840000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.13D-14 1.00D-09 XBig12= 1.78D+02 4.67D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.13D-14 1.00D-09 XBig12= 3.60D+01 8.13D-01. 117 vectors produced by pass 2 Test12= 4.13D-14 1.00D-09 XBig12= 4.68D-01 7.29D-02. 117 vectors produced by pass 3 Test12= 4.13D-14 1.00D-09 XBig12= 2.62D-03 4.66D-03. 117 vectors produced by pass 4 Test12= 4.13D-14 1.00D-09 XBig12= 1.40D-05 2.82D-04. 94 vectors produced by pass 5 Test12= 4.13D-14 1.00D-09 XBig12= 2.29D-08 1.04D-05. 35 vectors produced by pass 6 Test12= 4.13D-14 1.00D-09 XBig12= 3.52D-11 4.80D-07. 3 vectors produced by pass 7 Test12= 4.13D-14 1.00D-09 XBig12= 4.98D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 717 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.166 -5.162 281.125 -7.994 9.409 269.920 308.430 0.030 307.798 -16.794 10.259 301.054 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50805.400S Thu Sep 5 03:08:26 2024 -88.87039 -88.81661 -77.19633 -19.18027 -19.16404 -19.16402 -19.12483 -19.12060 -14.38010 -10.34943 -10.30700 -10.23344 -10.23273 -10.22984 -10.21907 -10.20248 -10.16145 -10.16051 -10.15731 -7.95659 -7.90446 -6.67856 -5.92035 -5.91667 -5.91050 -5.86881 -5.86117 -5.86099 -4.84053 -4.84047 -4.83862 -1.13497 -1.08793 -1.07278 -1.04434 -1.04168 -0.95490 -0.81847 -0.78832 -0.77768 -0.76013 -0.74291 -0.72120 -0.69412 -0.66873 -0.65317 -0.62253 -0.62124 -0.57237 -0.55651 -0.53460 -0.52853 -0.51480 -0.50856 -0.50119 -0.48473 -0.48066 -0.47766 -0.46728 -0.45762 -0.44455 -0.44057 -0.42909 -0.42559 -0.41546 -0.41283 -0.40689 -0.39693 -0.39487 -0.38944 -0.38644 -0.38082 -0.37864 -0.36658 -0.36115 -0.35719 -0.34546 -0.34082 -0.32262 -0.31639 -0.31103 -0.30503 -0.29599 -0.28660 -0.27580 -0.25476 -0.25070 -0.04922 -0.01786 -0.00285 0.00692 0.01155 0.01478 0.01588 0.01892 0.02651 0.02820 0.03453 0.03561 0.03780 0.03946 0.05210 0.05258 0.05803 0.06161 0.06300 0.06428 0.06672 0.07414 0.08039 0.08380 0.08703 0.08882 0.09133 0.09459 0.09582 0.09879 0.10094 0.10473 0.10799 0.11473 0.11545 0.11690 0.12438 0.12856 0.12906 0.13180 0.13562 0.13910 0.14226 0.14579 0.14811 0.15151 0.15349 0.15809 0.16188 0.16486 0.16686 0.17162 0.17382 0.17725 0.17989 0.18568 0.18964 0.19196 0.19461 0.19802 0.20248 0.20426 0.20781 0.21095 0.21239 0.21456 0.21923 0.22026 0.22438 0.22680 0.22911 0.23156 0.23411 0.24310 0.24449 0.24602 0.25347 0.25878 0.26223 0.26250 0.26756 0.26971 0.27070 0.28243 0.28434 0.29000 0.29695 0.29911 0.30263 0.30689 0.31268 0.31479 0.32097 0.32700 0.32956 0.33536 0.33632 0.34258 0.34323 0.34670 0.35186 0.35319 0.35696 0.35998 0.36278 0.37187 0.37446 0.37530 0.38386 0.38753 0.39315 0.39774 0.40301 0.40731 0.41349 0.41909 0.42199 0.42486 0.43753 0.44406 0.44766 0.45582 0.45605 0.46682 0.48153 0.48722 0.49611 0.50669 0.51791 0.52365 0.53179 0.53794 0.54283 0.54931 0.55194 0.56081 0.57042 0.57625 0.58056 0.58287 0.59486 0.59859 0.60642 0.61256 0.62099 0.62685 0.63822 0.64090 0.64669 0.65184 0.66058 0.66717 0.67186 0.67703 0.68002 0.68793 0.68997 0.70130 0.70490 0.70831 0.71474 0.72048 0.72544 0.72647 0.73357 0.74228 0.74759 0.74898 0.75504 0.75917 0.76297 0.77366 0.78536 0.79585 0.80450 0.80977 0.81776 0.82810 0.83854 0.84476 0.84857 0.85995 0.86236 0.88377 0.88943 0.89548 0.89928 0.90887 0.92838 0.93777 0.93931 0.95821 0.96344 0.96631 0.97992 0.98743 1.01481 1.01786 1.03351 1.04332 1.05820 1.06537 1.06896 1.08105 1.09715 1.10964 1.11542 1.12402 1.14666 1.15606 1.16813 1.18316 1.19181 1.20309 1.21316 1.22595 1.23193 1.23966 1.24514 1.26062 1.26556 1.27464 1.28561 1.28892 1.29316 1.29753 1.31776 1.33257 1.34395 1.35256 1.36423 1.37501 1.38762 1.39623 1.42098 1.43672 1.47344 1.49028 1.49518 1.49981 1.51384 1.51793 1.52526 1.53466 1.54560 1.54682 1.55558 1.56593 1.57091 1.57373 1.57976 1.58697 1.59121 1.59446 1.60219 1.61514 1.62213 1.62888 1.63244 1.63551 1.64178 1.64415 1.65165 1.65757 1.66474 1.67111 1.68375 1.69248 1.70162 1.70854 1.71028 1.72537 1.73218 1.73827 1.74009 1.74701 1.76136 1.76832 1.77301 1.78273 1.78821 1.80625 1.81319 1.82178 1.82820 1.84813 1.85230 1.86170 1.86317 1.87204 1.88060 1.88700 1.89932 1.90680 1.92232 1.93781 1.95523 1.95860 1.98175 1.99883 2.00723 2.01875 2.03603 2.04363 2.06276 2.06931 2.08363 2.09884 2.10578 2.12892 2.13953 2.14916 2.16373 2.16755 2.19069 2.19679 2.21000 2.21819 2.25039 2.27862 2.30350 2.31090 2.32341 2.34625 2.35300 2.35581 2.37085 2.45346 2.46512 2.47445 2.48154 2.48880 2.49660 2.50225 2.51251 2.51567 2.52860 2.53643 2.53925 2.55528 2.58088 2.59077 2.59192 2.59923 2.61102 2.61481 2.62150 2.62658 2.63634 2.64009 2.64675 2.66757 2.67861 2.68646 2.69415 2.69583 2.70822 2.72429 2.73346 2.77004 2.77485 2.78577 2.80320 2.81225 2.82871 2.83995 2.85389 2.86022 2.86517 2.87333 2.88891 2.89374 2.90601 2.91862 2.92626 2.93027 2.93699 2.95212 2.96460 2.97043 2.99387 3.01020 3.02603 3.07263 3.09821 3.11136 3.11896 3.13767 3.15127 3.19434 3.23121 3.26303 3.27694 3.31567 3.32010 3.33554 3.34379 3.37252 3.43147 3.44272 3.44875 3.58594 3.61269 3.65638 3.77891 3.78490 3.81260 3.81375 3.82308 3.82493 3.82870 3.82904 3.83263 3.84587 3.84854 3.86048 3.88182 3.92660 4.00056 4.01858 4.02094 4.03470 4.13824 4.17024 4.24183 4.24861 4.26500 4.84369 4.92335 5.09002 5.10521 5.10703 5.14343 5.18596 5.21056 5.22177 5.23459 5.25320 5.42620 5.46458 5.54868 5.66687 5.81546 5.92030 7.20307 7.94447 7.99753 13.95688 14.00413 14.05485 17.35060 17.36005 17.37160 17.44957 17.46956 17.52547 23.82909 23.83261 23.86293 23.87738 23.88836 23.89251 23.96145 23.98662 24.00883 24.02608 35.54470 49.91954 49.92993 49.94770 50.01696 50.03431 163.34385 189.13804 189.19452 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.307371 -0.274864 -0.294070 -0.007109 0.041356 -0.034500 -0.307797 -0.297534 0.099888 -0.444045 -0.151810 -0.117325 -0.205299 -0.306133 -0.111959 -0.628623 -0.511447 -0.146243 -0.450634 0.266837 0.268698 0.211092 0.201431 0.212736 0.208998 0.194513 0.202139 0.188457 0.168163 0.173975 0.170777 0.167424 0.168118 0.166919 0.185108 0.185887 0.171840 0.161696 0.165969 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S P O O O O O N C C C C C C C C C C 0.307371 -0.274864 -0.294070 -0.007109 0.041356 -0.034500 -0.307797 -0.297534 0.099888 0.091489 -0.151810 0.295197 0.216436 0.278975 -0.111959 -0.115708 -0.008986 0.224752 0.048871 0.00000 1.96103245e+00 1.93774998e+00 1.25381215e-01 2.84165835e+02 -5.16233597e+00 2.81125034e+02 -7.99358883e+00 9.40924878e+00 2.69920413e+02 -13.6854 -6.7905 -0.0022 -0.0012 0.0003 6.1203 37.7324 41.1461 49.5216 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6512 39.9119 49.3905 59.8573 66.7108 74.6483 76.4148 82.9805 93.5339 105.0323 118.3343 126.0084 141.3938 170.2011 176.1609 184.2411 203.5095 225.8507 235.8034 255.9597 268.6046 273.3260 294.0140 306.7902 322.0451 324.4783 351.8934 358.7969 383.7731 407.3103 425.0061 466.9904 478.6767 484.2838 548.9592 602.2420 629.0261 692.8052 761.6309 775.7760 783.5804 800.5182 802.0166 828.4508 831.8479 845.7285 872.7974 909.3579 943.1441 970.8844 975.6394 1010.2352 1026.4177 1046.1800 1079.3626 1113.8153 1118.2784 1122.6694 1142.4649 1169.8408 1171.8112 1176.8159 1189.1301 1201.1509 1258.5444 1306.6968 1312.7425 1323.4602 1327.7717 1347.9117 1395.8786 1399.6340 1401.2328 1421.3720 1421.5111 1426.2228 1460.3661 1468.3061 1470.0375 1470.2375 1474.8725 1479.5059 1482.9573 1486.3575 1489.4222 1500.7285 1502.9968 1509.1465 1520.7416 1680.1512 1734.9126 3034.9067 3036.3715 3037.7754 3044.9705 3051.5535 3070.6922 3079.6628 3089.7772 3094.5592 3099.6753 3102.6324 3103.6568 3105.1393 3117.5203 3124.1155 3127.7521 3137.8003 3143.8472 3191.4582 3206.0094 2.9749 4.6286 2.9173 3.4981 3.3205 3.8741 2.3639 3.8479 3.5945 5.4606 5.6830 5.0802 5.0882 4.9669 2.0808 1.5108 1.8856 3.2266 2.9926 1.8866 1.4167 1.8198 4.3938 2.5601 3.6784 3.6753 5.8707 3.4232 5.9519 4.2089 3.7274 6.3078 5.9279 4.6892 4.3169 5.3943 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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) 0 1-A -1962.2055425 3.556E-9 5.758E-6 0.3118487 0.3354001 -1961.8701425 -1961.8691983 -1961.9475039 -8.029824,5.1585452,2.8712787,0.2656922,-4.9209659,-10.9268086 C01 [X(C10H20N1O5P1S2)] 2.459098 -0.343186 -1.2047009 -0.2610267 -0.1445142 -0.1675048 -0.0801591 -0.4023241 -0.1012222 -0.113305 -0.1047991 -0.5912887 -1.3823635 -0.238116 -0.3669548 -0.258 -0.6362515 -0.0970017 -0.4570873 -0.1355898 -0.7354908 3.1658053 0.2047968 0.2945695 0.328907 2.5661736 0.0491135 0.6171764 0.1575368 2.5816998 -1.1024177 -0.3001457 0.2834231 -0.3283204 -1.7894507 0.774908 0.1295901 0.6610909 -1.3725434 -1.2083579 0.5884579 -0.0249903 0.4678053 -2.1767424 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Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6043,.2297,1.864;-3.4309,-1.0014,-.6485;-1.6014,-.6267,-.0803;-.7101,.3254,-1.0197;-.5559,-1.8448,-.0544;2.5099,.594,-1.2831;.4693,2.6967,2.0995;2.3393,-.6544,.5845;1.7006,1.5783,.5752;.2136,.3419,2.2194;.8131,1.6142,1.6434;-1.1698,1.6472,-1.4509;-.791,-3.0617,.7215;2.0668,2.8902,.0014;2.1933,.3943,-.0074;-.4092,2.0062,-2.7057;.3853,-3.9777,.478;3.0479,-.5442,-2.0299;1.9306,-1.4176,-2.5616;.6949,-.5761,1.9095;.27,.429,3.3052;-.9743,2.3493,-.6372;-2.246,1.6085,-1.6347;-1.7309,-3.5093,.3901;-.8781,-2.7886,1.7767;2.3679,3.5533,.8108;1.2167,3.3298,-.5219;2.8955,2.763,-.6862;.667,1.9933,-2.5284;-.6998,3.012,-3.0234;-.6442,1.3071,-3.5119;.2497,-4.8958,1.0571;1.3184,-3.5033,.7899;.4582,-4.2438,-.5791;3.7298,-1.0951,-1.3813;3.6155,-.0747,-2.8327;1.3425,-1.8449,-1.7491;1.2665,-.8452,-3.2129;2.3678,-2.2337,-3.145; oldchk=opt-b3lyp-pople.chk #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 Mecarbam CONF1045 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 581 A 562 A 562 886 581 87 87 2218.7752172399 39 39 39 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 -0.0540106298 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.341400 0.000000 2.124615 1.951990 0.000000 3.020671 3.049752 1.607297 0.000000 3.013851 3.054529 1.605472 2.380201 0.000000 5.192636 6.183895 4.454142 3.241841 4.105632 0.000000 3.231262 6.036436 4.481572 4.091834 5.129886 4.475233 0.000000 4.239173 5.910636 3.996458 3.582159 3.194866 2.252896 4.125803 0.000000 3.794968 5.872316 4.024280 3.150320 4.147961 2.253258 2.256219 2.322267 0.000000 1.855641 4.828182 3.085617 3.368237 3.247147 4.195763 2.371711 2.860823 2.538384 0.000000 2.794427 5.486813 3.717855 3.327597 4.089137 3.533361 1.223998 2.932063 1.389282 1.519802 0.000000 3.631339 3.573670 2.689891 1.464424 3.810697 3.831160 4.048865 4.664140 3.514132 4.133862 3.675307 0.000000 3.577761 3.618158 2.688639 3.809287 1.462227 5.317713 6.053636 3.951249 5.268655 3.851919 5.028562 5.199680 0.000000 4.901475 6.766976 5.082476 3.915634 5.413163 2.668187 2.644127 3.602580 1.478010 3.853313 2.428253 3.759054 6.641611 0.000000 4.236850 5.830137 3.930333 3.075561 3.545929 1.329528 3.565474 1.212963 1.408585 2.980064 2.473536 3.868398 4.623938 2.499199 0.000000 5.046425 4.733704 3.904637 2.399638 4.677724 3.541065 4.933404 5.045628 3.924114 5.235893 4.534614 1.510627 6.129837 3.773738 4.080747 0.000000 4.856153 4.969009 3.935470 4.686142 2.391363 5.340056 6.869117 3.856695 5.710426 4.660602 5.728038 6.146484 1.510623 7.086879 4.755939 6.824569 0.000000 6.115887 6.640145 5.042153 3.987326 4.310580 1.463740 5.848470 2.710962 3.620307 5.184130 4.811044 4.788169 5.352079 4.109026 2.387796 4.348846 5.016811 0.000000 5.898763 5.707794 4.388321 3.519784 3.556836 2.452877 6.386642 3.263038 4.343721 5.376088 5.303100 4.498865 4.570417 5.014528 3.142610 4.149463 4.263983 1.514545 0.000000 2.436755 4.873042 3.038914 3.371485 2.651590 3.854391 3.286149 2.113248 2.726437 1.081919 2.209568 4.439938 3.130040 4.187931 2.619430 5.402586 3.703493 4.588742 4.714445 0.000000 2.372698 5.601286 4.009784 4.435739 4.139930 5.108510 2.576097 3.585766 3.289439 1.090730 2.112122 5.116424 4.470552 4.494571 3.830584 6.251406 5.236901 6.093171 6.370771 1.771628 0.000000 3.338474 4.154731 3.091910 2.076561 4.254998 3.954437 3.113515 4.636187 3.036311 3.687917 2.989364 1.092343 5.581950 3.154186 3.775235 2.171577 6.566821 5.146778 5.131394 4.222564 4.558335 0.000000 3.814930 3.031186 2.797846 2.093748 4.156858 4.875581 4.743480 5.574083 4.523261 4.744230 4.483729 1.092419 5.429528 4.787497 4.881608 2.163115 6.526385 5.728481 5.240333 5.097360 5.667807 1.777882 0.000000 4.021089 3.202859 2.923598 4.211261 2.085422 6.133620 6.802803 4.975463 6.139504 4.686097 5.856015 5.503988 1.092600 7.451747 5.549391 6.461554 2.169235 6.122534 5.147291 4.098413 5.292624 5.995907 5.527876 0.000000 3.105662 3.948671 2.940241 4.188623 2.085026 5.681787 5.657597 4.040782 5.211810 3.344812 4.718264 5.493487 1.093408 6.638768 4.769393 6.580368 2.167211 5.911078 5.346879 2.717906 3.742631 5.677445 5.730861 1.780261 0.000000 5.285246 7.516702 5.832857 4.821195 6.199749 3.627991 2.449364 4.213901 2.097996 4.115675 2.621307 4.611302 7.331099 1.088734 3.267965 4.740439 7.794776 5.032041 6.022835 4.588986 4.514973 3.836225 5.572297 8.176715 7.189551 0.000000 4.822992 6.354203 4.877629 3.603752 5.489780 3.120356 2.798395 4.284652 2.122627 4.177176 2.791962 3.064333 6.813853 1.090760 3.136246 3.027377 7.422388 4.542603 5.216184 4.630414 4.894674 2.403211 4.023902 7.502978 6.863442 1.775120 0.000000 5.759251 7.361731 5.663858 4.364990 5.791613 2.282441 3.694735 3.688133 2.102947 4.636485 3.329187 4.284495 7.035511 1.084330 2.562155 3.946203 7.286545 3.572955 4.682473 4.767606 5.317137 3.892162 5.354211 7.867917 7.150230 1.773117 1.779508 0.000000 5.249986 5.412469 4.243025 2.637128 4.727260 2.627689 4.685231 4.415500 3.297387 5.047227 4.191578 2.157531 6.183871 3.027243 3.352902 1.090836 6.691104 3.515030 3.637563 5.128148 6.052741 2.529297 3.071255 6.674301 6.617187 4.059180 2.472824 2.992056 0.000000 5.696083 5.404238 4.765975 3.351494 5.694186 4.379146 5.263971 5.974502 4.557043 5.953995 5.101121 2.134517 7.135946 4.101015 4.931381 1.094050 7.892600 5.260988 5.172385 6.257237 6.903842 2.491633 2.507769 7.432507 7.531155 4.940062 3.167253 4.295406 1.775086 0.000000 5.566278 4.614546 4.053636 2.679451 4.679409 3.927355 5.887175 5.434076 4.719749 5.875007 5.366158 2.154048 6.085219 4.711662 4.600712 1.092666 6.701424 4.388024 3.867400 5.893384 6.933991 3.075580 2.486145 6.293226 6.693168 5.727478 4.061406 4.757505 1.776909 1.774383 0.000000 5.509931 5.623352 4.790104 5.700442 3.345570 6.381462 7.666904 4.751792 6.652173 5.365241 6.560545 7.149552 2.135288 8.064677 5.735478 7.888617 1.093878 6.024639 5.293238 4.425413 5.779912 7.540536 7.468628 2.507988 2.496012 8.714102 8.431467 8.288329 7.777487 8.948994 7.755708 0.000000 4.861220 5.557397 4.190139 4.695558 2.641282 4.743914 6.393469 3.033251 5.100462 4.248501 5.212693 6.143324 2.156204 6.485296 4.073330 6.749699 1.092298 4.438320 3.994670 3.195387 4.784183 6.445588 6.686897 3.075477 2.511858 7.134272 6.958653 6.628128 6.453499 7.814272 6.745185 1.775600 0.000000 5.498718 5.063949 4.192178 4.736769 2.656890 5.301841 7.439545 4.216241 6.064100 5.377813 6.275502 6.173744 2.156294 7.336207 4.984930 6.658646 1.092586 4.743263 3.753081 4.438637 6.079359 6.747187 6.532793 2.504260 3.074647 8.147073 7.611793 7.419388 6.537945 7.743517 6.374126 1.773656 1.778395 0.000000 6.382731 7.198672 5.507560 4.675545 4.548558 2.085845 6.092991 2.447837 3.884887 5.233899 4.999600 5.615281 5.359696 4.534328 2.542924 5.338845 4.790859 1.090518 2.175819 4.506559 6.021261 5.877530 6.563824 6.227819 5.837246 5.316723 5.160803 4.007950 4.498241 6.259818 5.426014 5.701092 4.040809 4.610994 0.000000 7.028363 7.435106 5.924205 4.707174 5.315309 2.017596 6.473483 3.693518 4.244170 6.104972 5.544506 5.270071 6.400902 4.384236 3.197659 4.532572 6.052202 1.089556 2.171588 5.591967 7.008546 5.635746 6.214942 7.125131 6.986009 5.290925 4.762842 3.630167 3.614168 5.308966 4.529370 7.050026 5.491390 5.694644 1.777924 0.000000 5.103227 4.970781 3.596630 3.075007 2.544812 2.743741 6.016742 2.802977 4.153209 4.669715 4.873920 4.312325 3.483738 5.100095 2.961671 4.337600 3.228850 2.163074 1.090189 3.926196 5.645097 4.918878 4.981696 4.097900 4.272371 6.061825 5.319800 4.977376 3.974327 5.420725 4.121868 4.286867 3.032736 2.811712 2.529123 3.078017 0.000000 5.930617 5.354052 4.252726 3.176078 3.781054 2.709521 6.434497 3.950663 4.517938 5.659354 5.462451 3.905472 4.962413 4.992646 3.559626 3.346004 4.920598 2.159516 1.092224 5.161261 6.715835 4.675484 4.566121 5.391066 5.768187 6.062232 4.967443 4.696517 2.980753 4.333604 2.893523 5.972796 4.805281 4.375012 3.079813 2.501222 1.774229 0.000000 6.850987 6.432408 5.265837 4.532028 4.272078 3.388586 7.444330 4.050173 5.368070 6.328599 6.336564 5.517838 5.060922 6.020420 4.096482 5.087394 4.483085 2.135498 1.094285 5.576195 7.286637 6.201789 6.191228 5.560885 5.921690 7.009836 6.257698 5.593827 4.597837 6.078012 4.663055 5.406537 4.265703 3.777643 2.502406 2.513098 1.775008 1.773547 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 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0.3425193 0.2638976 0.2334241 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= 562 RedAO= T EigKep= 9.95D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.20554254662 -1962.20554255 1 1.957223194828e+03 -9.071143109013e+03 2.932992755690e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414891295 LenY= 1414553153 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. PT470.900S Thu Sep 5 03:09:26 2024 -88.87039 -88.81661 -77.19633 -19.18027 -19.16404 -19.16402 -19.12483 -19.12060 -14.38010 -10.34943 -10.30700 -10.23344 -10.23273 -10.22984 -10.21907 -10.20248 -10.16145 -10.16051 -10.15731 -7.95659 -7.90446 -6.67856 -5.92035 -5.91667 -5.91050 -5.86881 -5.86117 -5.86099 -4.84053 -4.84047 -4.83862 -1.13497 -1.08793 -1.07278 -1.04434 -1.04168 -0.95490 -0.81847 -0.78832 -0.77768 -0.76013 -0.74291 -0.72120 -0.69412 -0.66873 -0.65317 -0.62253 -0.62124 -0.57237 -0.55651 -0.53460 -0.52853 -0.51480 -0.50856 -0.50119 -0.48473 -0.48066 -0.47766 -0.46728 -0.45762 -0.44455 -0.44057 -0.42909 -0.42559 -0.41546 -0.41283 -0.40689 -0.39693 -0.39487 -0.38944 -0.38644 -0.38082 -0.37864 -0.36658 -0.36115 -0.35719 -0.34546 -0.34082 -0.32262 -0.31639 -0.31103 -0.30503 -0.29599 -0.28660 -0.27580 -0.25476 -0.25070 -0.04922 -0.01786 -0.00285 0.00692 0.01155 0.01478 0.01588 0.01892 0.02651 0.02820 0.03453 0.03561 0.03780 0.03946 0.05210 0.05258 0.05803 0.06161 0.06300 0.06428 0.06672 0.07414 0.08039 0.08380 0.08703 0.08882 0.09133 0.09459 0.09582 0.09879 0.10094 0.10473 0.10799 0.11473 0.11545 0.11690 0.12438 0.12856 0.12906 0.13180 0.13562 0.13910 0.14226 0.14579 0.14811 0.15151 0.15349 0.15809 0.16188 0.16486 0.16686 0.17162 0.17381 0.17725 0.17989 0.18568 0.18964 0.19196 0.19461 0.19802 0.20248 0.20426 0.20781 0.21095 0.21239 0.21456 0.21923 0.22026 0.22438 0.22680 0.22911 0.23156 0.23411 0.24310 0.24449 0.24602 0.25347 0.25878 0.26223 0.26250 0.26756 0.26971 0.27070 0.28243 0.28434 0.29000 0.29695 0.29911 0.30263 0.30689 0.31268 0.31479 0.32097 0.32700 0.32956 0.33536 0.33632 0.34258 0.34323 0.34670 0.35186 0.35319 0.35696 0.35998 0.36278 0.37187 0.37446 0.37530 0.38386 0.38753 0.39315 0.39774 0.40301 0.40731 0.41349 0.41909 0.42199 0.42486 0.43753 0.44406 0.44766 0.45582 0.45605 0.46682 0.48153 0.48722 0.49611 0.50669 0.51791 0.52365 0.53179 0.53794 0.54283 0.54931 0.55194 0.56081 0.57042 0.57625 0.58056 0.58287 0.59486 0.59859 0.60642 0.61256 0.62099 0.62685 0.63822 0.64090 0.64669 0.65184 0.66058 0.66717 0.67186 0.67703 0.68002 0.68793 0.68997 0.70130 0.70490 0.70831 0.71474 0.72048 0.72544 0.72647 0.73357 0.74228 0.74759 0.74898 0.75504 0.75917 0.76297 0.77366 0.78536 0.79585 0.80450 0.80977 0.81776 0.82810 0.83854 0.84476 0.84857 0.85995 0.86236 0.88377 0.88943 0.89548 0.89928 0.90887 0.92838 0.93777 0.93931 0.95821 0.96344 0.96631 0.97992 0.98743 1.01481 1.01786 1.03351 1.04332 1.05820 1.06537 1.06896 1.08105 1.09715 1.10964 1.11542 1.12402 1.14666 1.15606 1.16813 1.18316 1.19181 1.20309 1.21316 1.22595 1.23193 1.23966 1.24514 1.26062 1.26556 1.27464 1.28561 1.28892 1.29316 1.29753 1.31776 1.33257 1.34395 1.35256 1.36423 1.37501 1.38762 1.39623 1.42098 1.43672 1.47344 1.49028 1.49518 1.49981 1.51384 1.51793 1.52526 1.53466 1.54560 1.54682 1.55558 1.56593 1.57091 1.57373 1.57976 1.58697 1.59121 1.59446 1.60219 1.61514 1.62213 1.62888 1.63244 1.63551 1.64178 1.64415 1.65165 1.65757 1.66474 1.67111 1.68375 1.69248 1.70162 1.70854 1.71028 1.72537 1.73218 1.73827 1.74009 1.74701 1.76136 1.76832 1.77301 1.78273 1.78821 1.80625 1.81319 1.82178 1.82820 1.84813 1.85230 1.86170 1.86317 1.87204 1.88060 1.88700 1.89932 1.90680 1.92232 1.93781 1.95523 1.95860 1.98175 1.99883 2.00723 2.01875 2.03603 2.04363 2.06276 2.06931 2.08363 2.09884 2.10578 2.12892 2.13953 2.14916 2.16373 2.16755 2.19069 2.19679 2.21000 2.21819 2.25039 2.27862 2.30350 2.31090 2.32341 2.34625 2.35300 2.35581 2.37085 2.45346 2.46512 2.47445 2.48154 2.48880 2.49660 2.50225 2.51251 2.51567 2.52860 2.53643 2.53925 2.55528 2.58088 2.59077 2.59192 2.59923 2.61102 2.61481 2.62150 2.62658 2.63634 2.64009 2.64675 2.66757 2.67861 2.68646 2.69415 2.69583 2.70822 2.72429 2.73346 2.77004 2.77485 2.78577 2.80320 2.81225 2.82871 2.83995 2.85389 2.86022 2.86517 2.87333 2.88891 2.89374 2.90601 2.91862 2.92626 2.93027 2.93699 2.95212 2.96460 2.97043 2.99387 3.01020 3.02603 3.07263 3.09821 3.11136 3.11896 3.13767 3.15127 3.19434 3.23121 3.26303 3.27694 3.31567 3.32010 3.33554 3.34379 3.37252 3.43147 3.44272 3.44875 3.58594 3.61269 3.65638 3.77891 3.78490 3.81260 3.81375 3.82308 3.82493 3.82870 3.82904 3.83263 3.84587 3.84854 3.86048 3.88182 3.92660 4.00056 4.01858 4.02094 4.03470 4.13824 4.17024 4.24183 4.24861 4.26500 4.84369 4.92335 5.09002 5.10521 5.10703 5.14343 5.18596 5.21056 5.22177 5.23459 5.25320 5.42620 5.46458 5.54868 5.66687 5.81546 5.92030 7.20307 7.94447 7.99753 13.95688 14.00413 14.05485 17.35060 17.36005 17.37160 17.44957 17.46956 17.52547 23.82909 23.83261 23.86293 23.87738 23.88836 23.89251 23.96145 23.98662 24.00883 24.02608 35.54470 49.91954 49.92993 49.94770 50.01696 50.03431 163.34385 189.13804 189.19452 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.307371 -0.274863 -0.294071 -0.007109 0.041356 -0.034499 -0.307796 -0.297534 0.099888 -0.444046 -0.151810 -0.117325 -0.205299 -0.306133 -0.111959 -0.628623 -0.511447 -0.146243 -0.450634 0.266837 0.268698 0.211092 0.201431 0.212736 0.208998 0.194513 0.202139 0.188457 0.168163 0.173975 0.170777 0.167424 0.168118 0.166919 0.185108 0.185887 0.171840 0.161696 0.165969 0.00000 4.9844 4.9253 0.3187 7.0146 -137.5434 -141.9226 -132.0610 -2.5553 17.2099 -4.7608 -0.3677 -4.7469 5.1146 -2.5553 17.2099 -4.7608 106.3730 96.5285 -7.6852 5.8738 44.4411 -22.1373 9.9136 -5.0470 26.8832 3.5034 -3473.3934 -2518.5169 -1745.2740 -78.9234 106.5733 84.4296 -57.6963 67.0870 3.5256 -955.7733 -910.4383 -705.0265 -21.6650 86.1805 -21.9120 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 ALCAMI 2024-09-05T00:00:00.000 0 Wavefunction MecarbamCONF1045 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.2055425 RMSD=5.116e-09 Dipole=2.4590958,-0.3431848,-1.204701 Quadrupole=-8.0298179,5.1585448,2.8712732,0.2656958,-4.9209686,-10.9268048 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.6042661119 0.22974835 1.8640270024 0 -3.4308856047 -1.0013661957 -0.6484954869 0 -1.6013858114 -0.6267218089 -0.0803083166 0 -0.7100592674 0.3254043659 -1.0196681962 0 -0.5558560433 -1.8448088884 -0.0543954395 0 2.5098757636 0.5939823033 -1.2831362908 0 0.4692706334 2.6967439455 2.0994717487 0 2.3392942931 -0.6543875748 0.5844860627 0 1.7005893945 1.5782995434 0.5751813903 0 0.2135686612 0.3419100212 2.2194144595 0 0.8130790679 1.6141604406 1.6434243021 0 -1.1698455836 1.6472135878 -1.4508933768 0 -0.7909589026 -3.0616900143 0.7215126207 0 2.0668354937 2.8902420824 0.0014365684 0 2.1933202062 0.3942609173 -0.0073821032 0 -0.4092180047 2.0061763801 -2.7057180707 0 0.3852907239 -3.9777350163 0.4780379036 0 3.0478633644 -0.544184703 -2.02991648 0 1.9306128976 -1.4176315045 -2.5616000069 0 0.6949183558 -0.5761412028 1.9095230989 0 0.2700435344 0.4289666025 3.3051966702 0 -0.9742774902 2.3492664139 -0.6372054372 0 -2.246003194 1.6085441063 -1.6346560907 0 -1.7309398398 -3.5093189872 0.3900915312 0 -0.8781413583 -2.788570538 1.7766642615 0 2.3679136602 3.5533366504 0.8107564113 0 1.2167479567 3.3298422149 -0.5218791423 0 2.8955262697 2.7629631694 -0.6861999907 0 0.6670356473 1.9932536134 -2.5284198189 0 -0.699778313 3.0119730246 -3.0233538518 0 -0.6441751317 1.3070893275 -3.5119390476 0 0.2496550599 -4.8957970379 1.0571176901 0 1.3184310613 -3.5032906386 0.7899140424 0 0.4582134896 -4.2438455197 -0.5791336244 0 3.7297791698 -1.0950863046 -1.3812811742 0 3.6154721351 -0.0746752668 -2.8327324166 0 1.3425466074 -1.8449324768 -1.7491324263 0 1.2664720517 -0.8452341194 -3.2129302899 0 2.3678059598 -2.2337266867 -3.1449606564 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6043,.2297,1.864;-3.4309,-1.0014,-.6485;-1.6014,-.6267,-.0803;-.7101,.3254,-1.0197;-.5559,-1.8448,-.0544;2.5099,.594,-1.2831;.4693,2.6967,2.0995;2.3393,-.6544,.5845;1.7006,1.5783,.5752;.2136,.3419,2.2194;.8131,1.6142,1.6434;-1.1698,1.6472,-1.4509;-.791,-3.0617,.7215;2.0668,2.8902,.0014;2.1933,.3943,-.0074;-.4092,2.0062,-2.7057;.3853,-3.9777,.478;3.0479,-.5442,-2.0299;1.9306,-1.4176,-2.5616;.6949,-.5761,1.9095;.27,.429,3.3052;-.9743,2.3493,-.6372;-2.246,1.6085,-1.6347;-1.7309,-3.5093,.3901;-.8781,-2.7886,1.7767;2.3679,3.5533,.8108;1.2167,3.3298,-.5219;2.8955,2.763,-.6862;.667,1.9933,-2.5284;-.6998,3.012,-3.0234;-.6442,1.3071,-3.5119;.2497,-4.8958,1.0571;1.3184,-3.5033,.7899;.4582,-4.2438,-.5791;3.7298,-1.0951,-1.3813;3.6155,-.0747,-2.8327;1.3425,-1.8449,-1.7491;1.2665,-.8452,-3.2129;2.3678,-2.2337,-3.145; oldchk=opt-b3lyp-pople.chk #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 Mecarbam CONF1045 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 581 A 562 A 562 886 581 87 87 2218.7752172399 39 39 39 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 -0.0540106298 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.341400 0.000000 2.124615 1.951990 0.000000 3.020671 3.049752 1.607297 0.000000 3.013851 3.054529 1.605472 2.380201 0.000000 5.192636 6.183895 4.454142 3.241841 4.105632 0.000000 3.231262 6.036436 4.481572 4.091834 5.129886 4.475233 0.000000 4.239173 5.910636 3.996458 3.582159 3.194866 2.252896 4.125803 0.000000 3.794968 5.872316 4.024280 3.150320 4.147961 2.253258 2.256219 2.322267 0.000000 1.855641 4.828182 3.085617 3.368237 3.247147 4.195763 2.371711 2.860823 2.538384 0.000000 2.794427 5.486813 3.717855 3.327597 4.089137 3.533361 1.223998 2.932063 1.389282 1.519802 0.000000 3.631339 3.573670 2.689891 1.464424 3.810697 3.831160 4.048865 4.664140 3.514132 4.133862 3.675307 0.000000 3.577761 3.618158 2.688639 3.809287 1.462227 5.317713 6.053636 3.951249 5.268655 3.851919 5.028562 5.199680 0.000000 4.901475 6.766976 5.082476 3.915634 5.413163 2.668187 2.644127 3.602580 1.478010 3.853313 2.428253 3.759054 6.641611 0.000000 4.236850 5.830137 3.930333 3.075561 3.545929 1.329528 3.565474 1.212963 1.408585 2.980064 2.473536 3.868398 4.623938 2.499199 0.000000 5.046425 4.733704 3.904637 2.399638 4.677724 3.541065 4.933404 5.045628 3.924114 5.235893 4.534614 1.510627 6.129837 3.773738 4.080747 0.000000 4.856153 4.969009 3.935470 4.686142 2.391363 5.340056 6.869117 3.856695 5.710426 4.660602 5.728038 6.146484 1.510623 7.086879 4.755939 6.824569 0.000000 6.115887 6.640145 5.042153 3.987326 4.310580 1.463740 5.848470 2.710962 3.620307 5.184130 4.811044 4.788169 5.352079 4.109026 2.387796 4.348846 5.016811 0.000000 5.898763 5.707794 4.388321 3.519784 3.556836 2.452877 6.386642 3.263038 4.343721 5.376088 5.303100 4.498865 4.570417 5.014528 3.142610 4.149463 4.263983 1.514545 0.000000 2.436755 4.873042 3.038914 3.371485 2.651590 3.854391 3.286149 2.113248 2.726437 1.081919 2.209568 4.439938 3.130040 4.187931 2.619430 5.402586 3.703493 4.588742 4.714445 0.000000 2.372698 5.601286 4.009784 4.435739 4.139930 5.108510 2.576097 3.585766 3.289439 1.090730 2.112122 5.116424 4.470552 4.494571 3.830584 6.251406 5.236901 6.093171 6.370771 1.771628 0.000000 3.338474 4.154731 3.091910 2.076561 4.254998 3.954437 3.113515 4.636187 3.036311 3.687917 2.989364 1.092343 5.581950 3.154186 3.775235 2.171577 6.566821 5.146778 5.131394 4.222564 4.558335 0.000000 3.814930 3.031186 2.797846 2.093748 4.156858 4.875581 4.743480 5.574083 4.523261 4.744230 4.483729 1.092419 5.429528 4.787497 4.881608 2.163115 6.526385 5.728481 5.240333 5.097360 5.667807 1.777882 0.000000 4.021089 3.202859 2.923598 4.211261 2.085422 6.133620 6.802803 4.975463 6.139504 4.686097 5.856015 5.503988 1.092600 7.451747 5.549391 6.461554 2.169235 6.122534 5.147291 4.098413 5.292624 5.995907 5.527876 0.000000 3.105662 3.948671 2.940241 4.188623 2.085026 5.681787 5.657597 4.040782 5.211810 3.344812 4.718264 5.493487 1.093408 6.638768 4.769393 6.580368 2.167211 5.911078 5.346879 2.717906 3.742631 5.677445 5.730861 1.780261 0.000000 5.285246 7.516702 5.832857 4.821195 6.199749 3.627991 2.449364 4.213901 2.097996 4.115675 2.621307 4.611302 7.331099 1.088734 3.267965 4.740439 7.794776 5.032041 6.022835 4.588986 4.514973 3.836225 5.572297 8.176715 7.189551 0.000000 4.822992 6.354203 4.877629 3.603752 5.489780 3.120356 2.798395 4.284652 2.122627 4.177176 2.791962 3.064333 6.813853 1.090760 3.136246 3.027377 7.422388 4.542603 5.216184 4.630414 4.894674 2.403211 4.023902 7.502978 6.863442 1.775120 0.000000 5.759251 7.361731 5.663858 4.364990 5.791613 2.282441 3.694735 3.688133 2.102947 4.636485 3.329187 4.284495 7.035511 1.084330 2.562155 3.946203 7.286545 3.572955 4.682473 4.767606 5.317137 3.892162 5.354211 7.867917 7.150230 1.773117 1.779508 0.000000 5.249986 5.412469 4.243025 2.637128 4.727260 2.627689 4.685231 4.415500 3.297387 5.047227 4.191578 2.157531 6.183871 3.027243 3.352902 1.090836 6.691104 3.515030 3.637563 5.128148 6.052741 2.529297 3.071255 6.674301 6.617187 4.059180 2.472824 2.992056 0.000000 5.696083 5.404238 4.765975 3.351494 5.694186 4.379146 5.263971 5.974502 4.557043 5.953995 5.101121 2.134517 7.135946 4.101015 4.931381 1.094050 7.892600 5.260988 5.172385 6.257237 6.903842 2.491633 2.507769 7.432507 7.531155 4.940062 3.167253 4.295406 1.775086 0.000000 5.566278 4.614546 4.053636 2.679451 4.679409 3.927355 5.887175 5.434076 4.719749 5.875007 5.366158 2.154048 6.085219 4.711662 4.600712 1.092666 6.701424 4.388024 3.867400 5.893384 6.933991 3.075580 2.486145 6.293226 6.693168 5.727478 4.061406 4.757505 1.776909 1.774383 0.000000 5.509931 5.623352 4.790104 5.700442 3.345570 6.381462 7.666904 4.751792 6.652173 5.365241 6.560545 7.149552 2.135288 8.064677 5.735478 7.888617 1.093878 6.024639 5.293238 4.425413 5.779912 7.540536 7.468628 2.507988 2.496012 8.714102 8.431467 8.288329 7.777487 8.948994 7.755708 0.000000 4.861220 5.557397 4.190139 4.695558 2.641282 4.743914 6.393469 3.033251 5.100462 4.248501 5.212693 6.143324 2.156204 6.485296 4.073330 6.749699 1.092298 4.438320 3.994670 3.195387 4.784183 6.445588 6.686897 3.075477 2.511858 7.134272 6.958653 6.628128 6.453499 7.814272 6.745185 1.775600 0.000000 5.498718 5.063949 4.192178 4.736769 2.656890 5.301841 7.439545 4.216241 6.064100 5.377813 6.275502 6.173744 2.156294 7.336207 4.984930 6.658646 1.092586 4.743263 3.753081 4.438637 6.079359 6.747187 6.532793 2.504260 3.074647 8.147073 7.611793 7.419388 6.537945 7.743517 6.374126 1.773656 1.778395 0.000000 6.382731 7.198672 5.507560 4.675545 4.548558 2.085845 6.092991 2.447837 3.884887 5.233899 4.999600 5.615281 5.359696 4.534328 2.542924 5.338845 4.790859 1.090518 2.175819 4.506559 6.021261 5.877530 6.563824 6.227819 5.837246 5.316723 5.160803 4.007950 4.498241 6.259818 5.426014 5.701092 4.040809 4.610994 0.000000 7.028363 7.435106 5.924205 4.707174 5.315309 2.017596 6.473483 3.693518 4.244170 6.104972 5.544506 5.270071 6.400902 4.384236 3.197659 4.532572 6.052202 1.089556 2.171588 5.591967 7.008546 5.635746 6.214942 7.125131 6.986009 5.290925 4.762842 3.630167 3.614168 5.308966 4.529370 7.050026 5.491390 5.694644 1.777924 0.000000 5.103227 4.970781 3.596630 3.075007 2.544812 2.743741 6.016742 2.802977 4.153209 4.669715 4.873920 4.312325 3.483738 5.100095 2.961671 4.337600 3.228850 2.163074 1.090189 3.926196 5.645097 4.918878 4.981696 4.097900 4.272371 6.061825 5.319800 4.977376 3.974327 5.420725 4.121868 4.286867 3.032736 2.811712 2.529123 3.078017 0.000000 5.930617 5.354052 4.252726 3.176078 3.781054 2.709521 6.434497 3.950663 4.517938 5.659354 5.462451 3.905472 4.962413 4.992646 3.559626 3.346004 4.920598 2.159516 1.092224 5.161261 6.715835 4.675484 4.566121 5.391066 5.768187 6.062232 4.967443 4.696517 2.980753 4.333604 2.893523 5.972796 4.805281 4.375012 3.079813 2.501222 1.774229 0.000000 6.850987 6.432408 5.265837 4.532028 4.272078 3.388586 7.444330 4.050173 5.368070 6.328599 6.336564 5.517838 5.060922 6.020420 4.096482 5.087394 4.483085 2.135498 1.094285 5.576195 7.286637 6.201789 6.191228 5.560885 5.921690 7.009836 6.257698 5.593827 4.597837 6.078012 4.663055 5.406537 4.265703 3.777643 2.502406 2.513098 1.775008 1.773547 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4387,-1.7963,-1.0914;-3.2551,-.662,1.4735;-1.6465,-.3198,.4221;-.2463,-.2411,1.2073;-1.5048,1.1096,-.295;2.5433,1.1915,.3854;1.6138,-2.8194,-1.3687;1.4208,1.2972,-1.5651;2.1862,-.7315,-.7335;.0408,-1.1675,-2.0183;1.3366,-1.6272,-1.3707;.2025,-1.3032,2.1102;-2.5037,1.6162,-1.235;3.3163,-1.3337,.0046;1.9893,.6629,-.7016;1.2029,-.6956,3.0652;-2.0446,2.9864,-1.6753;2.4328,2.6404,.5611;1.1077,3.0078,1.1959;-.0522,-.0984,-2.1555;-.0204,-1.6615,-2.9888;.6451,-2.0937,1.4999;-.6613,-1.708,2.6425;-3.4707,1.6544,-.7278;-2.5698,.9226,-2.0777;3.8223,-2.0421,-.6493;2.9579,-1.8597,.8904;4.0111,-.5541,.2964;2.0381,-.248,2.5248;1.5907,-1.4799,3.722;.7291,.0708,3.6834;-2.7637,3.391,-2.3935;-1.065,2.9323,-2.1554;-1.9857,3.6686,-.8239;2.5737,3.1203,-.408;3.2756,2.8819,1.208;.2712,2.7199,.5589;.994,2.5208,2.167;1.077,4.0912,1.3468; 0.3425193 0.2638976 0.2334241 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= 562 RedAO= T EigKep= 9.95D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.20554254662 -1962.20554255 1 1.957223194828e+03 -9.071143109013e+03 2.932992755690e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414891295 LenY= 1414553153 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 4.6551 266.34 0.0088 0.000 83 88 -0.12049 85 88 -0.26823 87 88 0.62884 -1962.03447249 2 Singlet-A 4.9860 248.67 0.0399 0.000 83 88 -0.10116 86 88 0.68943 3 Singlet-A 5.0613 244.96 0.0018 0.000 83 88 0.44253 85 88 0.43121 86 88 0.10306 87 88 0.28587 4 Singlet-A 5.2435 236.45 0.0021 0.000 83 88 -0.12196 87 89 0.66847 5 Singlet-A 5.4487 227.55 0.0104 0.000 83 88 0.14909 84 88 0.13775 85 88 -0.14318 86 89 0.63291 87 89 0.12695 6 Singlet-A 5.4791 226.29 0.0102 0.000 83 88 0.39975 84 88 0.26281 85 88 -0.39642 86 89 -0.26870 87 89 0.11248 7 Singlet-A 5.6515 219.38 0.0930 0.000 81 88 0.19076 82 88 0.22668 83 88 -0.19022 84 88 0.54182 85 88 0.20938 8 Singlet-A 5.8446 212.14 0.0370 0.000 85 89 -0.42243 87 90 0.49930 9 Singlet-A 5.9562 208.16 0.1112 0.000 81 88 0.32269 82 88 0.48561 83 88 0.12075 84 88 -0.28725 87 90 -0.11735 10 Singlet-A 6.0208 205.93 0.0013 0.000 85 89 0.37845 86 90 0.30278 86 92 0.17319 86 94 0.15273 86 95 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0.57042 0.57625 0.58056 0.58287 0.59486 0.59859 0.60642 0.61256 0.62099 0.62685 0.63822 0.64090 0.64669 0.65184 0.66058 0.66717 0.67186 0.67703 0.68002 0.68793 0.68997 0.70130 0.70490 0.70831 0.71474 0.72048 0.72544 0.72647 0.73357 0.74228 0.74759 0.74898 0.75504 0.75917 0.76297 0.77366 0.78536 0.79585 0.80450 0.80977 0.81776 0.82810 0.83854 0.84476 0.84857 0.85995 0.86236 0.88377 0.88943 0.89548 0.89928 0.90887 0.92838 0.93777 0.93931 0.95821 0.96344 0.96631 0.97992 0.98743 1.01481 1.01786 1.03351 1.04332 1.05820 1.06537 1.06896 1.08105 1.09715 1.10964 1.11542 1.12402 1.14666 1.15606 1.16813 1.18316 1.19181 1.20309 1.21316 1.22595 1.23193 1.23966 1.24514 1.26062 1.26556 1.27464 1.28561 1.28892 1.29316 1.29753 1.31776 1.33257 1.34395 1.35256 1.36423 1.37501 1.38762 1.39623 1.42098 1.43672 1.47344 1.49028 1.49518 1.49981 1.51384 1.51793 1.52526 1.53466 1.54560 1.54682 1.55558 1.56593 1.57091 1.57373 1.57976 1.58697 1.59121 1.59446 1.60219 1.61514 1.62213 1.62888 1.63244 1.63551 1.64178 1.64415 1.65165 1.65757 1.66474 1.67111 1.68375 1.69248 1.70162 1.70854 1.71028 1.72537 1.73218 1.73827 1.74009 1.74701 1.76136 1.76832 1.77301 1.78273 1.78821 1.80625 1.81319 1.82178 1.82820 1.84813 1.85230 1.86170 1.86317 1.87204 1.88060 1.88700 1.89932 1.90680 1.92232 1.93781 1.95523 1.95860 1.98175 1.99883 2.00723 2.01875 2.03603 2.04363 2.06276 2.06931 2.08363 2.09884 2.10578 2.12892 2.13953 2.14916 2.16373 2.16755 2.19069 2.19679 2.21000 2.21819 2.25039 2.27862 2.30350 2.31090 2.32341 2.34625 2.35300 2.35581 2.37085 2.45346 2.46512 2.47445 2.48154 2.48880 2.49660 2.50225 2.51251 2.51567 2.52860 2.53643 2.53925 2.55528 2.58088 2.59077 2.59192 2.59923 2.61102 2.61481 2.62150 2.62658 2.63634 2.64009 2.64675 2.66757 2.67861 2.68646 2.69415 2.69583 2.70822 2.72429 2.73346 2.77004 2.77485 2.78577 2.80320 2.81225 2.82871 2.83995 2.85389 2.86022 2.86517 2.87333 2.88891 2.89374 2.90601 2.91862 2.92626 2.93027 2.93699 2.95212 2.96460 2.97043 2.99387 3.01020 3.02603 3.07263 3.09821 3.11136 3.11896 3.13767 3.15127 3.19434 3.23121 3.26303 3.27694 3.31567 3.32010 3.33554 3.34379 3.37252 3.43147 3.44272 3.44875 3.58594 3.61269 3.65638 3.77891 3.78490 3.81260 3.81375 3.82308 3.82493 3.82870 3.82904 3.83263 3.84587 3.84854 3.86048 3.88182 3.92660 4.00056 4.01858 4.02094 4.03470 4.13824 4.17024 4.24183 4.24861 4.26500 4.84369 4.92335 5.09002 5.10521 5.10703 5.14343 5.18596 5.21056 5.22177 5.23459 5.25320 5.42620 5.46458 5.54868 5.66687 5.81546 5.92030 7.20307 7.94447 7.99753 13.95688 14.00413 14.05485 17.35060 17.36005 17.37160 17.44957 17.46956 17.52547 23.82909 23.83261 23.86293 23.87738 23.88836 23.89251 23.96145 23.98662 24.00883 24.02608 35.54470 49.91954 49.92993 49.94770 50.01696 50.03431 163.34385 189.13804 189.19452 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.307371 -0.274863 -0.294071 -0.007109 0.041356 -0.034499 -0.307796 -0.297534 0.099888 -0.444046 -0.151810 -0.117325 -0.205299 -0.306133 -0.111959 -0.628623 -0.511447 -0.146243 -0.450634 0.266837 0.268698 0.211092 0.201431 0.212736 0.208998 0.194513 0.202139 0.188457 0.168163 0.173975 0.170777 0.167424 0.168118 0.166919 0.185108 0.185887 0.171840 0.161696 0.165969 -0.00000 4.9844 4.9253 0.3187 7.0146 -137.5434 -141.9226 -132.0610 -2.5553 17.2099 -4.7608 -0.3677 -4.7469 5.1146 -2.5553 17.2099 -4.7608 106.3730 96.5285 -7.6852 5.8738 44.4411 -22.1373 9.9136 -5.0470 26.8832 3.5034 -3473.3934 -2518.5169 -1745.2740 -78.9234 106.5733 84.4296 -57.6963 67.0870 3.5256 -955.7733 -910.4383 -705.0265 -21.6650 86.1805 -21.9120 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 ALCAMI 2024-09-05T00:00:00.000 0 Electronic spectrum Mecarbam CONF1045 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.2055425 RMSD=5.112e-09 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.6042661119 0.22974835 1.8640270024 0 -3.4308856047 -1.0013661957 -0.6484954869 0 -1.6013858114 -0.6267218089 -0.0803083166 0 -0.7100592674 0.3254043659 -1.0196681962 0 -0.5558560433 -1.8448088884 -0.0543954395 0 2.5098757636 0.5939823033 -1.2831362908 0 0.4692706334 2.6967439455 2.0994717487 0 2.3392942931 -0.6543875748 0.5844860627 0 1.7005893945 1.5782995434 0.5751813903 0 0.2135686612 0.3419100212 2.2194144595 0 0.8130790679 1.6141604406 1.6434243021 0 -1.1698455836 1.6472135878 -1.4508933768 0 -0.7909589026 -3.0616900143 0.7215126207 0 2.0668354937 2.8902420824 0.0014365684 0 2.1933202062 0.3942609173 -0.0073821032 0 -0.4092180047 2.0061763801 -2.7057180707 0 0.3852907239 -3.9777350163 0.4780379036 0 3.0478633644 -0.544184703 -2.02991648 0 1.9306128976 -1.4176315045 -2.5616000069 0 0.6949183558 -0.5761412028 1.9095230989 0 0.2700435344 0.4289666025 3.3051966702 0 -0.9742774902 2.3492664139 -0.6372054372 0 -2.246003194 1.6085441063 -1.6346560907 0 -1.7309398398 -3.5093189872 0.3900915312 0 -0.8781413583 -2.788570538 1.7766642615 0 2.3679136602 3.5533366504 0.8107564113 0 1.2167479567 3.3298422149 -0.5218791423 0 2.8955262697 2.7629631694 -0.6861999907 0 0.6670356473 1.9932536134 -2.5284198189 0 -0.699778313 3.0119730246 -3.0233538518 0 -0.6441751317 1.3070893275 -3.5119390476 0 0.2496550599 -4.8957970379 1.0571176901 0 1.3184310613 -3.5032906386 0.7899140424 0 0.4582134896 -4.2438455197 -0.5791336244 0 3.7297791698 -1.0950863046 -1.3812811742 0 3.6154721351 -0.0746752668 -2.8327324166 0 1.3425466074 -1.8449324768 -1.7491324263 0 1.2664720517 -0.8452341194 -3.2129302899 0 2.3678059598 -2.2337266867 -3.1449606564 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6043,.2297,1.864;-3.4309,-1.0014,-.6485;-1.6014,-.6267,-.0803;-.7101,.3254,-1.0197;-.5559,-1.8448,-.0544;2.5099,.594,-1.2831;.4693,2.6967,2.0995;2.3393,-.6544,.5845;1.7006,1.5783,.5752;.2136,.3419,2.2194;.8131,1.6142,1.6434;-1.1698,1.6472,-1.4509;-.791,-3.0617,.7215;2.0668,2.8902,.0014;2.1933,.3943,-.0074;-.4092,2.0062,-2.7057;.3853,-3.9777,.478;3.0479,-.5442,-2.0299;1.9306,-1.4176,-2.5616;.6949,-.5761,1.9095;.27,.429,3.3052;-.9743,2.3493,-.6372;-2.246,1.6085,-1.6347;-1.7309,-3.5093,.3901;-.8781,-2.7886,1.7767;2.3679,3.5533,.8108;1.2167,3.3298,-.5219;2.8955,2.763,-.6862;.667,1.9933,-2.5284;-.6998,3.012,-3.0234;-.6442,1.3071,-3.5119;.2497,-4.8958,1.0571;1.3184,-3.5033,.7899;.4582,-4.2438,-.5791;3.7298,-1.0951,-1.3813;3.6155,-.0747,-2.8327;1.3425,-1.8449,-1.7491;1.2665,-.8452,-3.2129;2.3678,-2.2337,-3.145; oldchk=opt-b3lyp-pople.chk #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 Mecarbam CONF1045 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1059 A 945 A 945 1364 1059 87 87 2218.7752172399 39 39 39 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 -0.0540106298 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.341400 0.000000 2.124615 1.951990 0.000000 3.020671 3.049752 1.607297 0.000000 3.013851 3.054529 1.605472 2.380201 0.000000 5.192636 6.183895 4.454142 3.241841 4.105632 0.000000 3.231262 6.036436 4.481572 4.091834 5.129886 4.475233 0.000000 4.239173 5.910636 3.996458 3.582159 3.194866 2.252896 4.125803 0.000000 3.794968 5.872316 4.024280 3.150320 4.147961 2.253258 2.256219 2.322267 0.000000 1.855641 4.828182 3.085617 3.368237 3.247147 4.195763 2.371711 2.860823 2.538384 0.000000 2.794427 5.486813 3.717855 3.327597 4.089137 3.533361 1.223998 2.932063 1.389282 1.519802 0.000000 3.631339 3.573670 2.689891 1.464424 3.810697 3.831160 4.048865 4.664140 3.514132 4.133862 3.675307 0.000000 3.577761 3.618158 2.688639 3.809287 1.462227 5.317713 6.053636 3.951249 5.268655 3.851919 5.028562 5.199680 0.000000 4.901475 6.766976 5.082476 3.915634 5.413163 2.668187 2.644127 3.602580 1.478010 3.853313 2.428253 3.759054 6.641611 0.000000 4.236850 5.830137 3.930333 3.075561 3.545929 1.329528 3.565474 1.212963 1.408585 2.980064 2.473536 3.868398 4.623938 2.499199 0.000000 5.046425 4.733704 3.904637 2.399638 4.677724 3.541065 4.933404 5.045628 3.924114 5.235893 4.534614 1.510627 6.129837 3.773738 4.080747 0.000000 4.856153 4.969009 3.935470 4.686142 2.391363 5.340056 6.869117 3.856695 5.710426 4.660602 5.728038 6.146484 1.510623 7.086879 4.755939 6.824569 0.000000 6.115887 6.640145 5.042153 3.987326 4.310580 1.463740 5.848470 2.710962 3.620307 5.184130 4.811044 4.788169 5.352079 4.109026 2.387796 4.348846 5.016811 0.000000 5.898763 5.707794 4.388321 3.519784 3.556836 2.452877 6.386642 3.263038 4.343721 5.376088 5.303100 4.498865 4.570417 5.014528 3.142610 4.149463 4.263983 1.514545 0.000000 2.436755 4.873042 3.038914 3.371485 2.651590 3.854391 3.286149 2.113248 2.726437 1.081919 2.209568 4.439938 3.130040 4.187931 2.619430 5.402586 3.703493 4.588742 4.714445 0.000000 2.372698 5.601286 4.009784 4.435739 4.139930 5.108510 2.576097 3.585766 3.289439 1.090730 2.112122 5.116424 4.470552 4.494571 3.830584 6.251406 5.236901 6.093171 6.370771 1.771628 0.000000 3.338474 4.154731 3.091910 2.076561 4.254998 3.954437 3.113515 4.636187 3.036311 3.687917 2.989364 1.092343 5.581950 3.154186 3.775235 2.171577 6.566821 5.146778 5.131394 4.222564 4.558335 0.000000 3.814930 3.031186 2.797846 2.093748 4.156858 4.875581 4.743480 5.574083 4.523261 4.744230 4.483729 1.092419 5.429528 4.787497 4.881608 2.163115 6.526385 5.728481 5.240333 5.097360 5.667807 1.777882 0.000000 4.021089 3.202859 2.923598 4.211261 2.085422 6.133620 6.802803 4.975463 6.139504 4.686097 5.856015 5.503988 1.092600 7.451747 5.549391 6.461554 2.169235 6.122534 5.147291 4.098413 5.292624 5.995907 5.527876 0.000000 3.105662 3.948671 2.940241 4.188623 2.085026 5.681787 5.657597 4.040782 5.211810 3.344812 4.718264 5.493487 1.093408 6.638768 4.769393 6.580368 2.167211 5.911078 5.346879 2.717906 3.742631 5.677445 5.730861 1.780261 0.000000 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4.597837 6.078012 4.663055 5.406537 4.265703 3.777643 2.502406 2.513098 1.775008 1.773547 0.000000 C10H20NO5PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4387,-1.7963,-1.0914;-3.2551,-.662,1.4735;-1.6465,-.3198,.4221;-.2463,-.2411,1.2073;-1.5048,1.1096,-.295;2.5433,1.1915,.3854;1.6138,-2.8194,-1.3687;1.4208,1.2972,-1.5651;2.1862,-.7315,-.7335;.0408,-1.1675,-2.0183;1.3366,-1.6272,-1.3707;.2025,-1.3032,2.1102;-2.5037,1.6162,-1.235;3.3163,-1.3337,.0046;1.9893,.6629,-.7016;1.2029,-.6956,3.0652;-2.0446,2.9864,-1.6753;2.4328,2.6404,.5611;1.1077,3.0078,1.1959;-.0522,-.0984,-2.1555;-.0204,-1.6615,-2.9888;.6451,-2.0937,1.4999;-.6613,-1.708,2.6425;-3.4707,1.6544,-.7278;-2.5698,.9226,-2.0777;3.8223,-2.0421,-.6493;2.9579,-1.8597,.8904;4.0111,-.5541,.2964;2.0381,-.248,2.5248;1.5907,-1.4799,3.722;.7291,.0708,3.6834;-2.7637,3.391,-2.3935;-1.065,2.9323,-2.1554;-1.9857,3.6686,-.8239;2.5737,3.1203,-.408;3.2756,2.8819,1.208;.2712,2.7199,.5589;.994,2.5208,2.167;1.077,4.0912,1.3468; 0.3425193 0.2638976 0.2334241 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= 945 RedAO= T EigKep= 5.78D-06 NBF= 945 NBsUse= 945 1.00D-06 EigRej= -1.00D+00 NBFU= 945 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= 1043 1043 1043 1043 1043 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.21078411104 -1962.29888584596 -0.088101734917 -1962.29518720531 0.003698640646 -1962.30134436029 -0.006157154980 -1962.30143810055 -0.000093740263 -1962.30144805764 -0.000009957088 -1962.30144969887 -0.000001641225 -1962.30144979190 -0.000000093031 -1962.30144980807 -0.000000016172 -1962.30144980864 -0.000000000569 -1962.30144980884 -0.000000000200 -1962.30144981 11 1.956883988566e+03 -9.071513291978e+03 2.933606237655e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413316303 LenY= 1412193763 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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3.24759 3.24890 3.25680 3.26483 3.27429 3.28244 3.29988 3.31013 3.31363 3.32618 3.32846 3.33957 3.34079 3.34667 3.35683 3.37252 3.38107 3.39246 3.39542 3.40797 3.41570 3.42552 3.45059 3.45379 3.47134 3.48363 3.49200 3.52761 3.54136 3.54854 3.55609 3.56418 3.58896 3.60140 3.61376 3.63069 3.65951 3.66251 3.66988 3.67776 3.68521 3.69596 3.70150 3.70495 3.71928 3.73003 3.73687 3.74346 3.76884 3.78126 3.79465 3.80287 3.82919 3.83809 3.84761 3.85103 3.86344 3.87326 3.88736 3.89633 3.91476 3.92859 3.94593 3.95553 3.96032 3.98063 3.98640 3.99863 4.02549 4.03889 4.06790 4.07537 4.10018 4.11107 4.11480 4.11865 4.13075 4.14491 4.16871 4.17794 4.19247 4.21638 4.23210 4.24859 4.25575 4.26699 4.28922 4.29893 4.31678 4.31810 4.33092 4.33869 4.34548 4.35073 4.35683 4.36436 4.37166 4.37419 4.38173 4.38824 4.39390 4.39839 4.41198 4.42427 4.43037 4.44609 4.45290 4.46427 4.48582 4.49679 4.49793 4.50808 4.51481 4.52519 4.53340 4.54478 4.55123 4.55582 4.57061 4.57434 4.58835 4.60491 4.60904 4.62003 4.62443 4.62969 4.64331 4.64864 4.65652 4.66228 4.69414 4.70105 4.70447 4.71108 4.71785 4.72555 4.72974 4.73738 4.74333 4.75193 4.79626 4.81042 4.81258 4.83203 4.83750 4.85724 4.87452 4.87907 4.89912 4.93636 4.93970 4.98782 4.99563 5.10766 5.11918 5.14199 5.14348 5.14932 5.17526 5.19385 5.21839 5.23583 5.25095 5.26305 5.28110 5.29362 5.30699 5.31984 5.33598 5.34242 5.35599 5.38752 5.43620 5.46188 5.47495 5.49939 5.51456 5.52415 5.52770 5.54321 5.54910 5.55732 5.57402 5.57708 5.59870 5.61144 5.62475 5.63848 5.64861 5.65750 5.66275 5.68229 5.69423 5.71942 5.72696 5.75120 5.75862 5.76594 5.78121 5.79115 5.79672 5.80956 5.81497 5.83972 5.85081 5.85798 5.86402 5.87192 5.90010 5.90890 5.92519 5.92923 5.99554 6.02184 6.09427 6.11244 6.17859 6.29167 6.29588 6.35759 6.37267 6.39173 6.46412 6.59627 6.65286 6.84139 7.07660 7.13917 7.16333 7.21541 7.22583 7.23270 7.23731 7.24746 7.25716 7.30943 7.31402 7.33637 7.35513 7.39968 7.43229 7.43363 7.44116 7.45442 7.46281 7.46389 7.47884 7.50753 7.64998 7.66509 7.69230 7.73392 7.75217 7.76078 7.77191 7.89412 7.90388 7.91283 7.93114 7.95162 7.96062 7.97512 7.99232 7.99440 8.09079 8.09475 8.17090 8.19623 8.20300 8.22914 8.25729 8.26296 8.27659 8.28649 8.29467 8.32240 8.33829 8.37914 8.41234 8.47903 8.50411 10.54678 10.61641 10.87393 11.27680 11.38786 14.22831 14.31643 14.35036 14.40604 14.42782 14.44707 14.45296 14.45538 14.46822 14.47439 14.47796 14.49280 14.50033 14.52392 14.55660 14.60618 14.67181 14.71790 14.77005 14.79853 14.81513 14.82805 14.88746 14.96482 14.98476 15.08122 15.12893 15.24428 17.46598 17.49555 17.56314 17.80137 17.84190 17.93071 24.24367 24.25924 24.27904 24.30030 24.35950 24.51626 24.52016 24.52498 25.05946 25.20243 36.10373 50.18031 50.19201 50.25063 50.45556 50.52230 164.17628 189.34593 189.40598 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.545982 -0.814338 1.280112 -0.235602 -0.329849 -0.494990 -0.783266 -0.688089 -0.564137 -0.350189 0.903692 0.085768 -0.003435 -0.234790 0.872075 -0.758306 -0.597135 0.092862 -0.608849 0.253758 0.188220 0.194046 0.184721 0.193076 0.195372 0.170778 0.182284 0.191178 0.203141 0.166205 0.168320 0.164566 0.180458 0.162521 0.172906 0.161190 0.304552 0.177075 0.160081 -0.00000 5.0953 4.9348 0.3450 7.1017 -136.9888 -141.1758 -131.6306 -2.3453 17.1246 -4.4577 -0.3904 -4.5774 4.9678 -2.3453 17.1246 -4.4577 105.4595 93.8874 -7.8827 5.0083 43.2698 -21.8721 9.8729 -4.9802 26.4377 3.2626 -3461.2655 -2513.0285 -1743.3864 -74.2513 104.2028 84.3230 -55.2284 65.2870 4.5201 -954.2380 -908.1375 -704.4860 -19.7279 84.4120 -20.4316 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 ALCAMI 2024-09-05T00:00:00.000 0 Single Point Mecarbam CONF1045 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.3014498 RMSD=6.282e-09 Dipole=2.4924439,-0.3183145,-1.2218392 Quadrupole=-7.9452514,4.9689678,2.9762835,0.2558222,-5.0621131,-10.7119275 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.6042661119 0.22974835 1.8640270024 0 -3.4308856047 -1.0013661957 -0.6484954869 0 -1.6013858114 -0.6267218089 -0.0803083166 0 -0.7100592674 0.3254043659 -1.0196681962 0 -0.5558560433 -1.8448088884 -0.0543954395 0 2.5098757636 0.5939823033 -1.2831362908 0 0.4692706334 2.6967439455 2.0994717487 0 2.3392942931 -0.6543875748 0.5844860627 0 1.7005893945 1.5782995434 0.5751813903 0 0.2135686612 0.3419100212 2.2194144595 0 0.8130790679 1.6141604406 1.6434243021 0 -1.1698455836 1.6472135878 -1.4508933768 0 -0.7909589026 -3.0616900143 0.7215126207 0 2.0668354937 2.8902420824 0.0014365684 0 2.1933202062 0.3942609173 -0.0073821032 0 -0.4092180047 2.0061763801 -2.7057180707 0 0.3852907239 -3.9777350163 0.4780379036 0 3.0478633644 -0.544184703 -2.02991648 0 1.9306128976 -1.4176315045 -2.5616000069 0 0.6949183558 -0.5761412028 1.9095230989 0 0.2700435344 0.4289666025 3.3051966702 0 -0.9742774902 2.3492664139 -0.6372054372 0 -2.246003194 1.6085441063 -1.6346560907 0 -1.7309398398 -3.5093189872 0.3900915312 0 -0.8781413583 -2.788570538 1.7766642615 0 2.3679136602 3.5533366504 0.8107564113 0 1.2167479567 3.3298422149 -0.5218791423 0 2.8955262697 2.7629631694 -0.6861999907 0 0.6670356473 1.9932536134 -2.5284198189 0 -0.699778313 3.0119730246 -3.0233538518 0 -0.6441751317 1.3070893275 -3.5119390476 0 0.2496550599 -4.8957970379 1.0571176901 0 1.3184310613 -3.5032906386 0.7899140424 0 0.4582134896 -4.2438455197 -0.5791336244 0 3.7297791698 -1.0950863046 -1.3812811742 0 3.6154721351 -0.0746752668 -2.8327324166 0 1.3425466074 -1.8449324768 -1.7491324263 0 1.2664720517 -0.8452341194 -3.2129302899 0 2.3678059598 -2.2337266867 -3.1449606564