Wall clock time and date at job start Wed Jan 15 2020 11:51:22 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300031614912.mol2 40 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 15 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 = 124.388287 kcal Electronic energy + Delta-G solvation = -31842.974283 eV Core-core repulsion = 27116.542071 eV Total energy + Delta-G solvation = -4726.432212 eV Dipole moment from CM2 point charges = 16.71315 debye Charge on system = -1 No. of doubly occupied orbitals = 65 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 362.091 amu Computer time = 6.20 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 -0.50 -12.42 15.15 -12.94 -0.20 -12.61 16 2 C 0.60 12.78 7.67 -12.49 -0.10 12.68 16 3 C -0.03 -0.69 6.58 -83.92 -0.55 -1.24 16 4 N -0.50 -9.06 7.31 24.03 0.18 -8.89 16 5 S 0.42 7.54 24.20 -107.50 -2.60 4.94 16 6 N -0.58 -14.46 12.18 28.50 0.35 -14.12 16 7 C 0.38 10.43 8.19 -17.49 -0.14 10.29 16 8 O -0.62 -20.58 17.64 -37.32 -0.66 -21.24 16 9 N -0.61 -9.51 2.95 -173.72 -0.51 -10.02 16 10 C 0.10 1.30 6.60 -3.60 -0.02 1.28 16 11 C 0.10 1.10 6.59 -3.60 -0.02 1.07 16 12 N -0.60 -6.03 2.95 -173.59 -0.51 -6.55 16 13 C 0.56 6.11 7.46 -12.32 -0.09 6.01 16 14 O -0.53 -7.37 16.15 5.32 0.09 -7.29 16 15 C -0.09 -0.80 5.53 -104.97 -0.58 -1.38 16 16 C -0.09 -0.49 7.43 -39.09 -0.29 -0.78 16 17 C -0.10 -0.49 10.02 -39.68 -0.40 -0.89 16 18 C -0.06 -0.46 6.31 -104.22 -0.66 -1.12 16 19 C 0.25 2.71 10.26 -38.85 -0.40 2.31 16 20 C -0.07 -0.70 9.64 -38.92 -0.38 -1.07 16 21 O -0.59 -9.86 18.54 -56.57 -1.05 -10.91 16 22 O -0.46 -7.27 15.05 -56.57 -0.85 -8.12 16 23 C 0.09 0.88 7.74 35.94 0.28 1.16 16 24 C 0.06 0.52 5.03 -3.60 -0.02 0.50 16 25 C 0.05 0.62 6.34 -3.60 -0.02 0.60 16 26 H 0.11 1.52 6.99 -51.92 -0.36 1.15 16 27 H 0.07 0.85 8.14 -51.93 -0.42 0.43 16 28 H 0.11 1.13 6.99 -51.92 -0.36 0.77 16 29 H 0.08 0.86 8.14 -51.93 -0.42 0.43 16 30 H 0.17 0.62 5.30 -52.49 -0.28 0.34 16 31 H 0.17 0.24 8.06 -52.49 -0.42 -0.18 16 32 H 0.17 1.75 7.95 -52.49 -0.42 1.34 16 33 H 0.35 4.74 9.30 45.56 0.42 5.17 16 34 H 0.07 0.57 8.14 -51.93 -0.42 0.14 16 35 H 0.07 0.59 8.14 -51.93 -0.42 0.17 16 36 H 0.08 0.68 8.14 -51.93 -0.42 0.26 16 37 H 0.12 0.68 3.57 -53.21 -0.19 0.49 16 38 H 0.17 2.33 3.63 -92.79 -0.34 1.99 16 39 H 0.06 0.74 8.14 -51.93 -0.42 0.31 16 LS Contribution 344.16 15.07 5.19 5.19 Total: -1.00 -38.91 344.16 -8.46 -47.37 The number of atoms in the molecule is 39 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 171.763 kcal (2) G-P(sol) polarization free energy of solvation -38.912 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 132.851 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.463 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.375 kcal (6) G-S(sol) free energy of system = (1) + (5) 124.388 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300031614912.mol2 40 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.4962 C 1.215936 1 0.000000 0 0.000000 0 1 0 0 0.6031 C 1.475076 1 120.000528 1 0.000000 0 2 1 0 -0.0306 N 1.311714 1 122.579393 1 -176.588573 1 3 2 1 -0.5002 S 1.561952 1 108.938217 1 179.883815 1 4 3 2 0.4208 N 1.693519 1 97.398358 1 0.326863 1 5 4 3 -0.5793 C 1.309224 1 106.294371 1 -0.190698 1 6 5 4 0.3795 O 1.357929 1 123.734079 1 180.025623 1 7 6 5 -0.6247 N 1.347690 1 119.999166 1 179.974377 1 2 1 3 -0.6105 C 1.469685 1 120.596176 1 -6.653180 1 9 2 1 0.1002 C 1.533674 1 108.635438 1 124.791057 1 10 9 2 0.1006 N 1.469613 1 108.634109 1 49.430160 1 11 10 9 -0.5966 C 1.347756 1 120.595159 1 124.749368 1 12 11 10 0.5641 O 1.215550 1 120.001693 1 -0.578161 1 13 12 11 -0.5251 C 1.478642 1 119.998372 1 179.416364 1 13 12 11 -0.0936 C 1.397125 1 120.125938 1 -31.360053 1 15 13 12 -0.0883 C 1.380683 1 120.227954 1 179.974377 1 16 15 13 -0.1027 C 1.381462 1 120.271667 1 -0.025743 1 17 16 15 -0.0564 C 1.395936 1 119.889584 1 0.025623 1 18 17 16 0.2484 C 1.388524 1 120.259105 1 -0.252436 1 19 18 17 -0.0717 Xx 1.570504 1 106.899400 1 179.974377 1 19 18 17 O 1.419977 1 126.481385 1 180.025623 1 21 19 18 -0.5851 O 1.420914 1 107.046978 1 0.025623 1 21 19 18 -0.4637 C 1.426436 1 108.819453 1 -0.025623 1 23 21 19 0.0894 C 1.469622 1 118.809968 1 -55.231782 1 12 11 10 0.0597 C 1.469613 1 120.596380 1 173.368799 1 9 2 1 0.0509 H 1.090086 1 109.609446 1 5.047445 1 10 9 2 0.1077 H 1.090051 1 109.611956 1 -115.458306 1 10 9 2 0.0703 H 1.090108 1 109.607569 1 169.171514 1 11 10 9 0.1064 H 1.089923 1 109.613303 1 -70.321454 1 11 10 9 0.0799 H 1.079977 1 119.890029 1 -0.025623 1 16 15 13 0.1733 H 1.079990 1 119.867813 1 179.974377 1 17 16 15 0.1699 H 1.080023 1 120.194929 1 -179.724848 1 20 19 18 0.1729 H 0.966968 1 114.006455 1 179.974377 1 22 21 19 0.3479 H 1.089937 1 109.499600 1 -119.987962 1 24 23 21 0.0704 H 1.090069 1 109.464158 1 119.967050 1 24 23 21 0.0726 H 1.090051 1 109.612367 1 -64.518123 1 25 12 11 0.0836 H 1.089938 1 109.754448 1 175.058417 1 25 12 11 0.1153 H 1.089986 1 109.607219 1 -5.054746 1 26 9 2 0.1746 H 1.089931 1 109.615819 1 115.462808 1 26 9 2 0.0633 0 0.000000 0 0.000000 0 0.000000 0 0 0 0