Wall clock time and date at job start Wed Jan 15 2020 14:35:38 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032564396.mol2 39 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 14 H 14 N 4 O 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 8.347525 kcal Electronic energy + Delta-G solvation = -29394.736921 eV Core-core repulsion = 24791.498945 eV Total energy + Delta-G solvation = -4603.237976 eV Dipole moment from CM2 point charges = 20.91901 debye Charge on system = -1 No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.091 amu Computer time = 5.63 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 -1.68 9.48 71.98 0.68 -1.00 16 2 C 0.14 1.95 2.73 44.99 0.12 2.07 16 3 H 0.09 1.54 7.58 -2.39 -0.02 1.52 16 4 C 0.11 2.11 5.23 86.38 0.45 2.56 16 5 N -0.70 -18.71 5.38 -466.30 -2.51 -21.22 16 6 C 0.61 25.35 7.81 86.69 0.68 26.03 16 7 O -0.55 -28.01 15.72 13.48 0.21 -27.80 16 8 C -0.08 -3.80 6.69 41.98 0.28 -3.52 16 9 N -0.47 -17.93 10.83 -77.92 -0.84 -18.77 16 10 S 0.51 19.08 24.20 -56.49 -1.37 17.71 16 11 N -0.64 -34.53 12.18 -177.22 -2.16 -36.69 16 12 C 0.35 21.04 8.19 85.12 0.70 21.74 16 13 O -0.73 -52.58 17.64 -73.79 -1.30 -53.88 16 14 N -0.70 -6.85 4.47 -445.39 -1.99 -8.84 16 15 C 0.56 8.41 7.74 86.79 0.67 9.08 16 16 O -0.56 -14.14 16.01 -3.89 -0.06 -14.20 16 17 C -0.07 -0.72 5.87 -20.09 -0.12 -0.84 16 18 C -0.05 0.11 9.54 22.59 0.22 0.33 16 19 C -0.01 0.11 10.02 22.21 0.22 0.33 16 20 C -0.08 -0.20 6.31 -19.60 -0.12 -0.33 16 21 C 0.27 5.19 10.26 22.74 0.23 5.42 16 22 C -0.09 -1.58 9.64 22.70 0.22 -1.36 16 23 O -1.01 -57.14 18.54 -128.57 -2.38 -59.52 16 24 O -0.41 -10.42 15.05 -128.57 -1.93 -12.35 16 25 C 0.08 0.11 7.74 71.20 0.55 0.66 16 26 H 0.08 0.82 8.14 -2.39 -0.02 0.80 16 27 H 0.06 0.79 8.14 -2.38 -0.02 0.77 16 28 H 0.08 0.61 8.14 -2.39 -0.02 0.59 16 29 H 0.08 1.71 8.14 -2.39 -0.02 1.69 16 30 H 0.09 1.51 8.14 -2.39 -0.02 1.49 16 31 H 0.41 9.59 7.63 -92.71 -0.71 8.88 16 32 H 0.42 1.37 6.63 -92.71 -0.61 0.75 16 33 H 0.21 -1.89 6.39 -2.91 -0.02 -1.90 16 34 H 0.25 -4.77 8.06 -2.91 -0.02 -4.79 16 35 H 0.15 3.88 7.65 -2.91 -0.02 3.86 16 36 H 0.28 15.20 9.30 -74.06 -0.69 14.51 16 37 H 0.24 -2.00 8.14 -2.39 -0.02 -2.02 16 38 H 0.25 -2.31 8.14 -2.39 -0.02 -2.33 16 Total: -1.00 -138.77 357.51 -11.79 -150.56 The number of atoms in the molecule is 38 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 158.908 kcal (2) G-P(sol) polarization free energy of solvation -138.775 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 20.134 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -11.786 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -150.561 kcal (6) G-S(sol) free energy of system = (1) + (5) 8.348 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032564396.mol2 39 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1555 C 1.529986 1 0.000000 0 0.000000 0 1 0 0 0.1424 H 1.089959 1 109.471104 1 0.000000 0 2 1 0 0.0864 C 1.529992 1 109.472454 1 120.006371 1 2 1 3 0.1129 N 1.465025 1 109.473002 1 175.001774 1 4 2 1 -0.7043 C 1.347698 1 120.000363 1 179.974377 1 5 4 2 0.6060 O 1.215933 1 119.999799 1 0.025623 1 6 5 4 -0.5489 C 1.475139 1 119.999376 1 179.974377 1 6 5 4 -0.0807 N 1.311703 1 122.580652 1 -0.280513 1 8 6 5 -0.4703 S 1.561893 1 108.937816 1 179.887412 1 9 8 6 0.5078 N 1.693402 1 97.399290 1 0.321276 1 10 9 8 -0.6447 C 1.309282 1 106.296381 1 -0.187057 1 11 10 9 0.3548 O 1.357969 1 123.734111 1 179.974377 1 12 11 10 -0.7310 N 1.465049 1 109.470618 1 -119.996651 1 2 1 3 -0.6968 C 1.347738 1 119.998279 1 85.001179 1 14 2 1 0.5628 O 1.215552 1 120.001313 1 0.025623 1 15 14 2 -0.5607 C 1.478559 1 119.999964 1 179.974377 1 15 14 2 -0.0749 C 1.397166 1 120.127485 1 0.025623 1 17 15 14 -0.0509 C 1.380656 1 120.231739 1 180.025623 1 18 17 15 -0.0150 C 1.381421 1 120.269087 1 -0.026299 1 19 18 17 -0.0810 C 1.396002 1 119.894601 1 0.027500 1 20 19 18 0.2728 C 1.388445 1 120.256817 1 0.025623 1 21 20 19 -0.0865 Xx 1.570523 1 106.897986 1 180.025623 1 21 20 19 O 1.419994 1 126.476297 1 179.974377 1 23 21 20 -1.0105 O 1.420916 1 107.047834 1 0.225440 1 23 21 20 -0.4086 C 1.426421 1 108.820648 1 -0.367262 1 25 23 21 0.0769 H 1.089937 1 109.472580 1 -60.004021 1 1 2 3 0.0809 H 1.090041 1 109.472572 1 59.996809 1 1 2 3 0.0569 H 1.090025 1 109.467249 1 179.974377 1 1 2 3 0.0822 H 1.089975 1 109.468272 1 -64.998729 1 4 2 1 0.0818 H 1.089995 1 109.474596 1 54.998687 1 4 2 1 0.0919 H 0.969996 1 119.998941 1 0.025623 1 5 4 2 0.4124 H 0.969927 1 120.004202 1 -95.001911 1 14 2 1 0.4196 H 1.080028 1 119.885303 1 0.025623 1 18 17 15 0.2053 H 1.079940 1 119.864934 1 179.974377 1 19 18 17 0.2503 H 1.079989 1 120.194913 1 179.974377 1 22 21 20 0.1495 H 0.967003 1 114.002572 1 180.025623 1 24 23 21 0.2767 H 1.090037 1 109.683829 1 -119.724630 1 26 25 23 0.2419 H 1.089906 1 109.275591 1 120.234813 1 26 25 23 0.2477 0 0.000000 0 0.000000 0 0.000000 0 0 0 0