Wall clock time and date at job start Wed Jan 15 2020 13:40:36 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032218329.mol2 37 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 12 N 4 O 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 71.554304 kcal Electronic energy + Delta-G solvation = -28923.512792 eV Core-core repulsion = 24350.327145 eV Total energy + Delta-G solvation = -4573.185646 eV Dipole moment from CM2 point charges = 22.17672 debye Charge on system = -1 No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 348.076 amu Computer time = 34.06 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 -0.54 -26.77 15.31 13.47 0.21 -26.57 16 2 C 0.61 25.71 7.81 86.69 0.68 26.38 16 3 N -0.69 -18.64 5.40 -444.70 -2.40 -21.05 16 4 C 0.10 1.54 4.61 45.56 0.21 1.75 16 5 C 0.11 1.16 8.38 83.18 0.70 1.86 16 6 N -0.64 -7.31 3.67 -860.95 -3.16 -10.46 16 7 C 0.59 8.93 8.01 86.86 0.70 9.62 16 8 O -0.56 -12.59 17.13 -3.77 -0.06 -12.65 16 9 C -0.10 -1.11 5.88 -20.04 -0.12 -1.23 16 10 C -0.03 -0.22 9.14 22.52 0.21 -0.01 16 11 C -0.11 -0.99 10.08 22.41 0.23 -0.76 16 12 C 0.29 4.95 10.27 22.77 0.23 5.18 16 13 C -0.07 -1.05 6.30 -19.71 -0.12 -1.17 16 14 C -0.02 -0.24 9.58 22.50 0.22 -0.03 16 15 C 0.08 1.46 7.74 71.19 0.55 2.01 16 16 O -0.51 -15.90 15.05 -128.57 -1.94 -17.83 16 17 O -0.66 -22.33 18.54 -128.57 -2.38 -24.72 16 18 C 0.07 0.57 5.96 83.27 0.50 1.06 16 19 C -0.08 -3.99 6.69 41.98 0.28 -3.71 16 20 N -0.47 -19.36 10.83 -77.92 -0.84 -20.20 16 21 S 0.50 20.18 24.20 -56.49 -1.37 18.81 16 22 N -0.64 -35.59 12.18 -177.24 -2.16 -37.75 16 23 C 0.36 21.54 8.19 85.12 0.70 22.23 16 24 O -0.73 -52.66 17.64 -73.79 -1.30 -53.96 16 25 H 0.41 10.58 8.25 -92.71 -0.76 9.81 16 26 H 0.13 2.28 7.45 -2.39 -0.02 2.26 16 27 H 0.08 1.10 8.14 -2.39 -0.02 1.09 16 28 H 0.15 0.57 8.14 -2.39 -0.02 0.55 16 29 H 0.21 0.23 4.16 -2.91 -0.01 0.22 16 30 H 0.20 1.12 8.06 -2.91 -0.02 1.09 16 31 H 0.19 1.68 7.65 -2.91 -0.02 1.66 16 32 H 0.09 1.35 8.14 -2.39 -0.02 1.33 16 33 H 0.09 1.46 8.14 -2.39 -0.02 1.44 16 34 H 0.35 10.28 9.30 -74.06 -0.69 9.59 16 35 H 0.16 -0.12 8.14 -2.38 -0.02 -0.14 16 36 H 0.10 0.79 6.74 -2.39 -0.02 0.77 16 Total: -1.00 -101.41 340.88 -12.10 -113.52 The number of atoms in the molecule is 36 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 185.072 kcal (2) G-P(sol) polarization free energy of solvation -101.413 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 83.659 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -12.104 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -113.518 kcal (6) G-S(sol) free energy of system = (1) + (5) 71.554 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300032218329.mol2 37 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5401 C 1.215945 1 0.000000 0 0.000000 0 1 0 0 0.6126 N 1.347794 1 119.998788 1 0.000000 0 2 1 0 -0.6883 C 1.464926 1 119.999127 1 -0.025623 1 3 2 1 0.0958 C 1.535010 1 114.207902 1 155.002736 1 4 3 2 0.1086 N 1.470666 1 87.984188 1 87.716226 1 5 4 3 -0.6387 C 1.347817 1 136.058648 1 -152.913160 1 6 5 4 0.5911 O 1.215161 1 119.994132 1 5.605552 1 7 6 5 -0.5580 C 1.480873 1 120.001718 1 -174.393864 1 7 6 5 -0.1042 C 1.395539 1 119.966257 1 6.748970 1 9 7 6 -0.0344 C 1.379459 1 119.913923 1 179.974377 1 10 9 7 -0.1061 C 1.391047 1 119.901503 1 -0.025623 1 11 10 9 0.2850 C 1.394298 1 120.349687 1 -0.025623 1 12 11 10 -0.0723 C 1.379051 1 119.799434 1 -0.025623 1 13 12 11 -0.0223 C 1.505420 1 107.923010 1 -179.777642 1 13 12 11 0.0771 O 1.426499 1 109.352687 1 -0.380850 1 15 13 12 -0.5085 Xx 1.420917 1 108.784557 1 0.378832 1 16 15 13 O 1.419972 1 126.471895 1 179.743389 1 17 16 15 -0.6612 C 1.470645 1 87.887629 1 27.342194 1 6 5 4 0.0722 C 1.475140 1 120.002778 1 179.974377 1 2 1 3 -0.0821 N 1.311744 1 122.581218 1 179.713633 1 20 2 1 -0.4747 S 1.561910 1 108.934488 1 179.893880 1 21 20 2 0.5049 N 1.693419 1 97.401197 1 0.322811 1 22 21 20 -0.6441 C 1.309204 1 106.294992 1 -0.186168 1 23 22 21 0.3558 O 1.357973 1 123.732322 1 179.974377 1 24 23 22 -0.7278 H 0.969972 1 119.995084 1 179.974377 1 3 2 1 0.4113 H 1.089977 1 113.288234 1 21.933997 1 4 3 2 0.1336 H 1.089996 1 113.467015 1 -27.062535 1 5 4 3 0.0791 H 1.089996 1 113.467072 1 -157.507707 1 5 4 3 0.1455 H 1.079938 1 120.048742 1 -0.025623 1 10 9 7 0.2067 H 1.079950 1 120.049905 1 179.974377 1 11 10 9 0.2014 H 1.079981 1 120.012657 1 179.974377 1 14 13 12 0.1918 H 1.089975 1 109.500246 1 119.991085 1 15 13 12 0.0912 H 1.090011 1 109.499467 1 -119.986823 1 15 13 12 0.0930 H 0.966959 1 114.004676 1 0.025623 1 18 17 16 0.3508 H 1.090073 1 113.465958 1 87.439675 1 19 6 5 0.1583 H 1.089954 1 113.472833 1 -142.123277 1 19 6 5 0.0969 0 0.000000 0 0.000000 0 0.000000 0 0 0 0