Wall clock time and date at job start Fri Jan 17 2020 00:17:11 CHARGE=0 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 REAL300018471102.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 13 H 17 N 4 O 4 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 212.206455 kcal Electronic energy + Delta-G solvation = -23624.614075 eV Core-core repulsion = 19630.768713 eV Total energy + Delta-G solvation = -3993.845362 eV Dipole moment from CM2 point charges = 36.18898 debye No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 293.143 amu Computer time = 1.00 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 -0.66 -15.92 16.57 -20.23 -0.34 -16.25 16 2 C 0.49 10.07 8.07 36.01 0.29 10.36 16 3 O -0.67 -16.53 18.00 -20.23 -0.36 -16.89 16 4 C 0.03 0.31 7.02 -5.19 -0.04 0.27 16 5 N -0.24 -1.95 3.20 -62.44 -0.20 -2.15 16 6 C -0.05 -0.06 11.49 -17.05 -0.20 -0.26 16 7 C -0.07 0.15 6.50 -82.77 -0.54 -0.38 16 8 C -0.04 0.50 6.02 -27.88 -0.17 0.34 16 9 C -0.01 0.11 5.35 -3.83 -0.02 0.09 16 10 N -0.51 12.68 1.74 -115.06 -0.20 12.48 16 11 H 0.43 -11.55 8.67 -39.30 -0.34 -11.89 16 12 H 0.43 -11.34 8.66 -39.29 -0.34 -11.68 16 13 C 0.05 -1.14 5.50 -4.98 -0.03 -1.17 16 14 C -0.13 2.42 5.35 -104.67 -0.56 1.86 16 15 C -0.08 1.57 9.70 -39.48 -0.38 1.18 16 16 C -0.07 1.09 10.03 -39.63 -0.40 0.69 16 17 C -0.08 0.91 9.75 -39.25 -0.38 0.53 16 18 C 0.30 -2.80 9.80 -38.73 -0.38 -3.18 16 19 O -0.65 0.23 17.25 -57.73 -1.00 -0.76 16 20 O -0.63 -0.32 17.25 -57.73 -1.00 -1.32 16 21 C -0.09 1.31 9.40 -39.25 -0.37 0.94 16 22 N -0.29 -1.17 12.40 33.29 0.41 -0.76 16 23 N -0.03 -0.25 12.13 60.35 0.73 0.48 16 24 H 0.11 0.97 8.14 -51.93 -0.42 0.54 16 25 H 0.11 0.79 8.07 -51.93 -0.42 0.37 16 26 H 0.18 -0.56 8.06 -52.49 -0.42 -0.98 16 27 H 0.10 -1.36 8.14 -51.93 -0.42 -1.78 16 28 H 0.10 -1.54 8.12 -51.93 -0.42 -1.96 16 29 H 0.14 -2.57 8.14 -51.92 -0.42 -2.99 16 30 H 0.14 -2.56 8.14 -51.93 -0.42 -2.98 16 31 H 0.15 -3.50 8.08 -51.93 -0.42 -3.92 16 32 H 0.15 -3.77 8.08 -51.93 -0.42 -4.19 16 33 H 0.16 -3.50 8.06 -52.49 -0.42 -3.93 16 34 H 0.18 -2.96 8.06 -52.48 -0.42 -3.39 16 35 H 0.18 -1.81 7.77 -52.49 -0.41 -2.22 16 36 H 0.35 -0.66 8.90 45.56 0.41 -0.25 16 37 H 0.35 -0.54 8.90 45.56 0.41 -0.13 16 38 H 0.18 -2.62 7.77 -52.49 -0.41 -3.03 16 LS Contribution 342.29 15.07 5.16 5.16 Total: 0.00 -57.87 342.29 -5.28 -63.15 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 275.359 kcal (2) G-P(sol) polarization free energy of solvation -57.872 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 217.487 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.281 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -63.153 kcal (6) G-S(sol) free energy of system = (1) + (5) 212.206 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=0 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 REAL300018471102.mol2 39 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6620 C 1.219298 1 0.000000 0 0.000000 0 1 0 0 0.4890 O 1.219207 1 120.003411 1 0.000000 0 2 1 0 -0.6720 C 1.507046 1 119.998096 1 179.974377 1 2 1 3 0.0278 N 1.464986 1 109.471871 1 0.025623 1 4 2 1 -0.2353 C 1.353086 1 125.870266 1 124.972487 1 5 4 2 -0.0455 C 1.353525 1 106.174978 1 179.974377 1 6 5 4 -0.0707 C 1.507059 1 126.750763 1 179.974377 1 7 6 5 -0.0386 C 1.529963 1 109.468162 1 124.999437 1 8 7 6 -0.0056 N 1.469005 1 109.470978 1 179.974377 1 9 8 7 -0.5106 H 1.008921 1 109.473171 1 -59.996800 1 10 9 8 0.4298 H 1.009005 1 109.468467 1 60.001520 1 10 9 8 0.4285 C 1.468980 1 109.473738 1 179.974377 1 10 9 8 0.0488 C 1.506960 1 109.474170 1 180.025623 1 13 10 9 -0.1253 C 1.383532 1 119.939057 1 -90.273160 1 14 13 10 -0.0845 C 1.383902 1 120.247439 1 179.761405 1 15 14 13 -0.0701 C 1.379547 1 120.118141 1 0.514626 1 16 15 14 -0.0789 C 1.394109 1 119.879851 1 -0.262267 1 17 16 15 0.2980 Xx 1.569966 1 120.123388 1 179.974377 1 18 17 16 O 1.419995 1 120.003061 1 180.025623 1 19 18 17 -0.6496 O 1.420031 1 119.999410 1 0.025623 1 19 18 17 -0.6297 C 1.379982 1 119.943669 1 89.995667 1 14 13 10 -0.0896 N 1.337749 1 106.497847 1 -0.025623 1 7 6 5 -0.2923 N 1.286369 1 108.881370 1 0.025623 1 23 7 6 -0.0251 H 1.089972 1 109.468960 1 -119.998941 1 4 2 1 0.1055 H 1.090065 1 109.468947 1 120.002124 1 4 2 1 0.1079 H 1.080024 1 126.913131 1 0.025623 1 6 5 4 0.1839 H 1.089975 1 109.468701 1 -115.002122 1 8 7 6 0.0983 H 1.090036 1 109.469986 1 5.003980 1 8 7 6 0.0977 H 1.090093 1 109.473210 1 -59.999656 1 9 8 7 0.1353 H 1.090027 1 109.474131 1 60.001460 1 9 8 7 0.1439 H 1.090007 1 109.469579 1 -59.997616 1 13 10 9 0.1483 H 1.090027 1 109.472284 1 60.001468 1 13 10 9 0.1546 H 1.080011 1 119.873518 1 -0.025623 1 15 14 13 0.1645 H 1.080029 1 119.942026 1 -179.767743 1 16 15 14 0.1756 H 1.080009 1 120.060034 1 179.765114 1 17 16 15 0.1789 H 0.966966 1 114.001427 1 180.025623 1 20 19 18 0.3455 H 0.966997 1 113.996741 1 180.025623 1 21 19 18 0.3468 H 1.080024 1 120.058044 1 -0.036001 1 22 14 13 0.1766 0 0.000000 0 0.000000 0 0.000000 0 0 0 0