Wall clock time and date at job start Mon Jan 20 2020 12:22:07 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL250004913667.mol2 30 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 12 H 10 N 3 O 4 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 285.072585 kcal Electronic energy + Delta-G solvation = -21386.816340 eV Core-core repulsion = 17632.643284 eV Total energy + Delta-G solvation = -3754.173057 eV Dipole moment from CM2 point charges = 74.90920 debye Charge on system = -1 No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 292.058 amu Computer time = 11.27 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 C -0.16 -4.39 19.25 74.32 1.43 -2.96 16 2 C -0.24 -7.97 13.73 31.13 0.43 -7.54 16 3 C 0.15 5.29 6.22 70.18 0.44 5.72 16 4 O -0.40 -20.64 9.48 -129.99 -1.23 -21.87 16 5 C 0.11 6.22 3.21 29.85 0.10 6.31 16 6 C -0.14 -6.38 9.48 71.98 0.68 -5.70 16 7 C 0.48 37.11 7.16 87.66 0.63 37.74 16 8 O -0.68 -59.46 16.27 16.81 0.27 -59.19 16 9 N -1.09 -89.21 11.04 -173.53 -1.92 -91.13 16 10 S 2.64 239.86 4.47 -56.49 -0.25 239.61 16 11 O -1.09 -104.11 17.96 -127.64 -2.29 -106.41 16 12 O -1.06 -101.49 15.92 -127.65 -2.03 -103.52 16 13 C -0.62 -52.61 6.81 85.05 0.58 -52.04 16 14 N -0.36 -27.55 10.22 -192.18 -1.96 -29.52 16 15 C -0.12 -7.65 11.17 84.69 0.95 -6.71 16 16 C -0.08 -4.68 10.10 22.32 0.23 -4.46 16 17 C -0.22 -14.98 9.91 22.74 0.23 -14.76 16 18 C -0.22 -18.57 5.74 -21.26 -0.12 -18.69 16 19 C -0.17 -14.27 22.60 69.07 1.56 -12.71 16 20 N 1.00 -60.95 30.19 37.02 1.12 -59.83 16 21 H 0.26 4.20 7.80 -4.43 -0.03 4.17 16 22 H 0.11 2.68 7.87 -2.39 -0.02 2.66 16 23 H 0.08 2.53 8.09 -2.38 -0.02 2.51 16 24 H 0.11 5.11 7.79 -2.39 -0.02 5.09 16 25 H 0.12 3.45 7.87 -2.39 -0.02 3.43 16 26 H 0.03 1.73 8.14 -2.38 -0.02 1.71 16 27 H 0.07 3.36 8.14 -2.39 -0.02 3.34 16 28 H 0.17 8.79 8.06 -2.91 -0.02 8.77 16 29 H 0.17 7.55 8.06 -2.91 -0.02 7.53 16 30 H 0.13 7.84 8.06 -2.91 -0.02 7.82 16 Total: -1.00 -259.22 320.79 -1.40 -260.63 The number of atoms in the molecule is 30 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 545.700 kcal (2) G-P(sol) polarization free energy of solvation -259.225 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 286.475 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.403 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -260.627 kcal (6) G-S(sol) free energy of system = (1) + (5) 285.073 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL250004913667.mol2 30 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1627 C 1.174009 1 0.000000 0 0.000000 0 1 0 0 -0.2383 C 1.472027 1 179.974377 1 0.000000 0 2 1 0 0.1549 O 1.428985 1 109.470845 1 35.562271 1 3 2 1 -0.3989 C 1.429047 1 113.997463 1 180.025623 1 4 3 2 0.1140 C 1.529983 1 109.473351 1 89.995907 1 5 4 3 -0.1425 C 1.507044 1 109.468726 1 -150.001676 1 5 4 3 0.4829 O 1.212745 1 119.999966 1 -5.003588 1 7 5 4 -0.6821 N 1.347815 1 120.000406 1 174.997501 1 7 5 4 -1.0932 S 1.655907 1 119.999108 1 179.974377 1 9 7 5 2.6407 O 1.421043 1 106.404081 1 66.462435 1 10 9 7 -1.0864 O 1.420966 1 106.406236 1 -66.456758 1 10 9 7 -1.0633 C 1.762055 1 107.218373 1 180.025623 1 10 9 7 -0.6155 N 1.316697 1 119.717735 1 -30.000473 1 13 10 9 -0.3582 C 1.319519 1 121.879421 1 179.974377 1 14 13 10 -0.1203 C 1.383110 1 121.098936 1 0.025623 1 15 14 13 -0.0787 C 1.383819 1 119.311428 1 0.280302 1 16 15 14 -0.2168 C 1.396180 1 119.726139 1 149.981109 1 13 10 9 -0.2250 C 1.432065 1 120.564902 1 0.025623 1 18 13 10 -0.1719 N 9.561563 1 123.100393 1 -132.351390 1 3 1 2 1.0000 H 4.384456 1 5.443959 1 180.025623 1 4 1 2 0.2604 H 1.090004 1 109.470594 1 -84.439646 1 3 2 1 0.1129 H 1.090044 1 109.469789 1 155.556089 1 3 2 1 0.0840 H 1.090006 1 109.471460 1 -30.008557 1 5 4 3 0.1113 H 1.089957 1 109.471208 1 -60.003059 1 6 5 4 0.1164 H 1.090040 1 109.467995 1 60.001606 1 6 5 4 0.0343 H 1.090017 1 109.469618 1 180.025623 1 6 5 4 0.0705 H 1.079999 1 119.450872 1 180.025623 1 15 14 13 0.1736 H 1.080017 1 120.340714 1 179.974377 1 16 15 14 0.1695 H 1.080038 1 120.856566 1 179.722511 1 17 16 15 0.1284 0 0.000000 0 0.000000 0 0.000000 0 0 0 0