Wall clock time and date at job start Wed Jan 15 2020 13:14:33 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032087195.mol2 43 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. C 16 H 16 N 4 O 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 23.579463 kcal Electronic energy + Delta-G solvation = -32905.235146 eV Core-core repulsion = 28018.893916 eV Total energy + Delta-G solvation = -4886.341230 eV Dipole moment from CM2 point charges = 39.01626 debye Charge on system = -1 No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 2.56 seconds In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.58 -20.23 16.34 -3.87 -0.06 -20.30 16 2 C 0.55 11.08 7.77 86.79 0.67 11.75 16 3 N -0.68 -9.13 5.30 -465.97 -2.47 -11.60 16 4 C 0.11 2.84 5.06 86.38 0.44 3.27 16 5 C 0.13 2.51 2.95 45.34 0.13 2.65 16 6 C -0.11 -0.81 6.19 31.87 0.20 -0.62 16 7 C -0.12 -1.23 7.09 32.08 0.23 -1.00 16 8 C 0.09 2.03 6.21 86.86 0.54 2.57 16 9 N -0.60 -19.31 3.06 -791.77 -2.43 -21.74 16 10 C 0.61 29.43 7.65 86.69 0.66 30.09 16 11 O -0.55 -31.61 14.53 13.48 0.20 -31.42 16 12 C -0.08 -4.30 6.62 41.98 0.28 -4.03 16 13 N -0.46 -19.14 7.97 -77.91 -0.62 -19.76 16 14 S 0.50 20.50 24.20 -56.49 -1.37 19.13 16 15 N -0.64 -37.01 12.18 -177.23 -2.16 -39.17 16 16 C 0.35 22.76 8.19 85.12 0.70 23.45 16 17 O -0.73 -56.55 17.64 -73.69 -1.30 -57.85 16 18 C -0.07 -0.76 5.87 -20.09 -0.12 -0.88 16 19 C -0.04 0.25 9.54 22.59 0.22 0.46 16 20 C -0.01 0.08 10.02 22.21 0.22 0.30 16 21 C -0.08 -0.01 6.31 -19.60 -0.12 -0.14 16 22 C 0.27 5.28 10.26 22.74 0.23 5.51 16 23 C -0.10 -1.95 9.64 22.69 0.22 -1.73 16 24 O -1.02 -59.88 18.54 -128.57 -2.38 -62.27 16 25 O -0.41 -10.29 15.05 -128.57 -1.93 -12.22 16 26 C 0.08 -0.06 7.74 71.20 0.55 0.49 16 27 H 0.43 0.16 6.41 -92.71 -0.59 -0.43 16 28 H 0.04 1.37 6.59 -2.39 -0.02 1.35 16 29 H 0.06 1.77 8.04 -2.39 -0.02 1.75 16 30 H 0.09 1.68 8.14 -2.39 -0.02 1.66 16 31 H 0.09 0.59 7.79 -2.39 -0.02 0.57 16 32 H 0.14 -0.38 8.14 -2.38 -0.02 -0.39 16 33 H 0.09 0.80 8.14 -2.39 -0.02 0.78 16 34 H 0.11 0.62 8.14 -2.39 -0.02 0.60 16 35 H 0.09 2.48 5.74 -2.39 -0.01 2.46 16 36 H 0.06 1.48 8.14 -2.39 -0.02 1.46 16 37 H 0.22 -3.57 6.39 -2.91 -0.02 -3.59 16 38 H 0.26 -6.77 8.06 -2.91 -0.02 -6.80 16 39 H 0.14 4.21 7.65 -2.91 -0.02 4.19 16 40 H 0.28 15.62 9.30 -74.06 -0.69 14.93 16 41 H 0.25 -2.80 8.14 -2.39 -0.02 -2.82 16 42 H 0.25 -3.01 8.14 -2.39 -0.02 -3.03 16 Total: -1.00 -161.30 374.90 -11.03 -172.33 The number of atoms in the molecule is 42 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 195.908 kcal (2) G-P(sol) polarization free energy of solvation -161.298 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 34.610 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.031 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -172.329 kcal (6) G-S(sol) free energy of system = (1) + (5) 23.579 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032087195.mol2 43 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5789 C 1.215497 1 0.000000 0 0.000000 0 1 0 0 0.5516 N 1.347793 1 119.995664 1 0.000000 0 2 1 0 -0.6787 C 1.464942 1 120.002594 1 0.025623 1 3 2 1 0.1129 C 1.530014 1 109.470486 1 174.969633 1 4 3 2 0.1254 C 1.543213 1 109.884418 1 -66.060384 1 5 4 3 -0.1132 C 1.553991 1 102.832156 1 -141.519140 1 6 5 4 -0.1180 C 1.549219 1 101.662785 1 35.338137 1 7 6 5 0.0860 N 1.470227 1 109.884325 1 175.971377 1 5 4 3 -0.6018 C 1.347824 1 125.650356 1 -61.671661 1 9 5 4 0.6106 O 1.215923 1 119.999467 1 4.724885 1 10 9 5 -0.5516 C 1.475110 1 119.997328 1 -175.271626 1 10 9 5 -0.0822 N 1.311706 1 122.584980 1 -0.288839 1 12 10 9 -0.4564 S 1.561963 1 108.935972 1 179.852634 1 13 12 10 0.5029 N 1.693352 1 97.398824 1 0.357331 1 14 13 12 -0.6436 C 1.309237 1 106.300201 1 -0.209122 1 15 14 13 0.3547 O 1.357882 1 123.735684 1 180.025623 1 16 15 14 -0.7335 C 1.478567 1 120.001692 1 180.025623 1 2 1 3 -0.0728 C 1.397205 1 120.123296 1 180.025623 1 18 2 1 -0.0413 C 1.380726 1 120.229344 1 179.974377 1 19 18 2 -0.0067 C 1.381455 1 120.265747 1 -0.025623 1 20 19 18 -0.0781 C 1.395967 1 119.895205 1 0.025623 1 21 20 19 0.2749 C 1.388468 1 120.256026 1 -0.025623 1 22 21 20 -0.0959 Xx 1.570530 1 106.901421 1 179.974377 1 22 21 20 O 1.420006 1 126.478335 1 180.025623 1 24 22 21 -1.0208 O 1.420937 1 107.043837 1 0.025623 1 24 22 21 -0.4131 C 1.426388 1 108.823798 1 -0.025623 1 26 24 22 0.0767 H 0.970039 1 119.998312 1 179.974377 1 3 2 1 0.4273 H 1.090016 1 109.473782 1 -65.033121 1 4 3 2 0.0355 H 1.089954 1 109.474927 1 54.970976 1 4 3 2 0.0635 H 1.090033 1 109.876414 1 54.959015 1 5 4 3 0.0941 H 1.090013 1 110.719587 1 -23.243000 1 6 5 4 0.0879 H 1.090050 1 110.718795 1 100.026960 1 6 5 4 0.1365 H 1.090015 1 110.893967 1 -82.728907 1 7 6 5 0.0860 H 1.090001 1 111.071503 1 153.482128 1 7 6 5 0.1130 H 1.089959 1 110.364029 1 -155.767089 1 8 7 6 0.0905 H 1.090028 1 110.362075 1 81.915137 1 8 7 6 0.0618 H 1.079999 1 119.891286 1 0.254996 1 19 18 2 0.2208 H 1.079919 1 119.863808 1 179.974377 1 20 19 18 0.2632 H 1.079994 1 120.195923 1 179.974377 1 23 22 21 0.1382 H 0.966989 1 113.997398 1 179.974377 1 25 24 22 0.2751 H 1.089877 1 109.504974 1 -119.984142 1 27 26 24 0.2476 H 1.090017 1 109.464423 1 119.967487 1 27 26 24 0.2500 0 0.000000 0 0.000000 0 0.000000 0 0 0 0