Wall clock time and date at job start Wed Jan 15 2020 15:22:38 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 REAL300033129728.mol2 42 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 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 = 60.371914 kcal Electronic energy + Delta-G solvation = -31344.011206 eV Core-core repulsion = 26587.491557 eV Total energy + Delta-G solvation = -4756.519649 eV Dipole moment from CM2 point charges = 22.09064 debye Charge on system = -1 No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 364.107 amu Computer time = 5.46 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 -2.02 9.48 37.16 0.35 -1.67 16 2 C 0.13 1.80 2.73 -67.93 -0.19 1.61 16 3 H 0.09 1.37 7.58 -51.93 -0.39 0.98 16 4 C 0.11 1.40 5.23 -4.04 -0.02 1.38 16 5 N -0.73 -9.15 5.39 -60.29 -0.32 -9.47 16 6 C 0.52 7.34 7.71 -10.99 -0.08 7.26 16 7 O -0.53 -9.54 15.44 -8.08 -0.12 -9.66 16 8 C -0.16 -1.80 5.39 -27.88 -0.15 -1.95 16 9 C 0.14 1.74 3.12 -27.98 -0.09 1.65 16 10 O -0.40 -7.30 13.97 -63.29 -0.88 -8.19 16 11 O -0.62 -11.47 18.54 -56.58 -1.05 -12.52 16 12 C 0.24 2.66 10.27 -38.81 -0.40 2.27 16 13 C -0.12 -0.88 10.09 -39.33 -0.40 -1.27 16 14 C -0.08 -0.32 10.04 -39.59 -0.40 -0.72 16 15 C -0.11 -0.38 10.04 -39.47 -0.40 -0.78 16 16 C -0.10 -0.51 10.04 -39.63 -0.40 -0.91 16 17 C -0.08 -0.75 5.57 -104.36 -0.58 -1.33 16 18 N -0.73 -11.96 4.51 -54.86 -0.25 -12.20 16 19 C 0.60 13.38 7.77 -12.48 -0.10 13.28 16 20 O -0.50 -12.80 15.38 -13.00 -0.20 -13.00 16 21 C -0.04 -0.95 6.69 -83.92 -0.56 -1.51 16 22 N -0.50 -10.66 10.83 24.02 0.26 -10.40 16 23 S 0.44 8.96 24.20 -107.50 -2.60 6.36 16 24 N -0.59 -15.68 12.18 28.50 0.35 -15.33 16 25 C 0.38 10.98 8.19 -17.49 -0.14 10.83 16 26 O -0.62 -21.10 17.64 -37.35 -0.66 -21.76 16 27 H 0.07 1.06 8.14 -51.93 -0.42 0.63 16 28 H 0.07 0.68 8.14 -51.92 -0.42 0.26 16 29 H 0.06 0.71 8.14 -51.93 -0.42 0.29 16 30 H 0.07 0.95 8.14 -51.93 -0.42 0.52 16 31 H 0.08 0.93 8.14 -51.93 -0.42 0.51 16 32 H 0.40 4.76 8.14 -40.82 -0.33 4.42 16 33 H 0.10 0.73 8.14 -51.93 -0.42 0.31 16 34 H 0.10 1.15 8.14 -51.93 -0.42 0.73 16 35 H 0.09 1.17 7.93 -51.93 -0.41 0.76 16 36 H 0.34 5.62 9.30 45.56 0.42 6.04 16 37 H 0.16 0.96 8.06 -52.48 -0.42 0.53 16 38 H 0.16 0.11 8.06 -52.49 -0.42 -0.31 16 39 H 0.15 0.10 8.06 -52.49 -0.42 -0.32 16 40 H 0.16 0.45 8.06 -52.48 -0.42 0.02 16 41 H 0.41 6.35 8.09 -40.82 -0.33 6.02 16 LS Contribution 380.71 15.07 5.74 5.74 Total: -1.00 -41.89 380.71 -8.99 -50.88 The number of atoms in the molecule is 41 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 111.251 kcal (2) G-P(sol) polarization free energy of solvation -41.891 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 69.360 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.988 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.879 kcal (6) G-S(sol) free energy of system = (1) + (5) 60.372 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 REAL300033129728.mol2 42 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1610 C 1.529993 1 0.000000 0 0.000000 0 1 0 0 0.1326 H 1.089969 1 109.468284 1 0.000000 0 2 1 0 0.0950 C 1.530064 1 109.468108 1 -119.999633 1 2 1 3 0.1147 N 1.465003 1 109.469984 1 -175.000258 1 4 2 1 -0.7317 C 1.347687 1 120.002370 1 180.025623 1 5 4 2 0.5191 O 1.212824 1 119.998544 1 -0.025623 1 6 5 4 -0.5300 C 1.507022 1 120.004614 1 180.025623 1 6 5 4 -0.1598 C 1.529963 1 109.475921 1 179.974377 1 8 6 5 0.1358 O 1.426602 1 109.502591 1 -65.772909 1 9 8 6 -0.4024 Xx 1.420247 1 108.830515 1 -120.002730 1 10 9 8 O 1.419993 1 126.488790 1 180.025623 1 11 10 9 -0.6194 C 1.570249 1 107.029212 1 0.035744 1 11 10 9 0.2414 C 1.390932 1 132.970453 1 179.974377 1 13 11 10 -0.1249 C 1.380629 1 119.714320 1 180.025623 1 14 13 11 -0.0844 C 1.383979 1 120.052596 1 -0.025623 1 15 14 13 -0.1084 C 1.383672 1 120.382373 1 -0.025623 1 16 15 14 -0.0961 C 1.379753 1 120.076744 1 0.036021 1 17 16 15 -0.0804 N 1.464932 1 109.471680 1 120.001166 1 2 1 3 -0.7257 C 1.347749 1 120.001489 1 -84.999547 1 19 2 1 0.6042 O 1.215921 1 119.996802 1 -0.025623 1 20 19 2 -0.4997 C 1.475108 1 120.003083 1 180.025623 1 20 19 2 -0.0391 N 1.311723 1 122.576782 1 0.025623 1 22 20 19 -0.5014 S 1.561951 1 108.935077 1 180.025623 1 23 22 20 0.4378 N 1.693365 1 97.400635 1 -0.025623 1 24 23 22 -0.5883 C 1.309271 1 106.299883 1 -0.268975 1 25 24 23 0.3788 O 1.357837 1 123.742972 1 -179.783732 1 26 25 24 -0.6226 H 1.090017 1 109.469111 1 -60.001170 1 1 2 3 0.0695 H 1.090087 1 109.471702 1 60.000314 1 1 2 3 0.0663 H 1.090010 1 109.472735 1 179.974377 1 1 2 3 0.0593 H 1.089931 1 109.469551 1 -54.998003 1 4 2 1 0.0734 H 1.090003 1 109.470499 1 65.000286 1 4 2 1 0.0814 H 0.970102 1 119.999086 1 -0.025623 1 5 4 2 0.4036 H 1.089964 1 109.470775 1 -59.998537 1 8 6 5 0.0962 H 1.090035 1 109.468176 1 59.993128 1 8 6 5 0.1007 H 1.089976 1 109.495231 1 54.296918 1 9 8 6 0.0919 H 0.967017 1 114.003804 1 0.025623 1 12 11 10 0.3431 H 1.080040 1 120.143882 1 0.041193 1 14 13 11 0.1614 H 1.079891 1 119.977401 1 179.974377 1 15 14 13 0.1575 H 1.079969 1 119.809797 1 180.025623 1 16 15 14 0.1486 H 1.080030 1 119.963944 1 180.025623 1 17 16 15 0.1574 H 0.970025 1 120.001203 1 95.001389 1 19 2 1 0.4055 0 0.000000 0 0.000000 0 0.000000 0 0 0 0