Wall clock time and date at job start Tue Jan 14 2020 11:26:48 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 REAL300013458637.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 15 N 4 O 3 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 40.538805 kcal Electronic energy + Delta-G solvation = -24309.488872 eV Core-core repulsion = 20525.966972 eV Total energy + Delta-G solvation = -3783.521900 eV Dipole moment from CM2 point charges = 25.43891 debye Charge on system = -1 No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 287.128 amu Computer time = 4.73 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 -0.70 -25.57 18.00 -20.23 -0.36 -25.94 16 2 C 0.50 16.03 6.99 36.01 0.25 16.28 16 3 O -0.70 -24.35 17.28 -20.23 -0.35 -24.70 16 4 C -0.15 -3.66 2.58 -91.77 -0.24 -3.89 16 5 H 0.06 1.43 8.14 -51.93 -0.42 1.00 16 6 C -0.10 -1.84 4.75 -26.73 -0.13 -1.96 16 7 C -0.13 -1.77 5.61 -26.73 -0.15 -1.92 16 8 C 0.17 2.27 2.78 -67.93 -0.19 2.09 16 9 H 0.09 1.11 7.58 -51.93 -0.39 0.72 16 10 N -0.72 -9.43 4.24 -58.68 -0.25 -9.67 16 11 C 0.71 9.14 8.30 -86.91 -0.72 8.42 16 12 O -0.57 -8.13 13.16 5.30 0.07 -8.06 16 13 N -0.67 -7.54 5.36 -12.63 -0.07 -7.61 16 14 C 0.24 2.60 6.64 -81.29 -0.54 2.06 16 15 C -0.16 -1.35 8.58 -39.97 -0.34 -1.69 16 16 C -0.01 -0.04 9.83 -40.14 -0.39 -0.44 16 17 C -0.13 -0.76 10.27 -37.01 -0.38 -1.14 16 18 C 0.19 2.04 7.36 -79.59 -0.59 1.45 16 19 C 0.14 1.76 7.33 -79.31 -0.58 1.18 16 20 N -0.37 -5.51 18.95 35.14 0.67 -4.85 16 21 N -0.30 -3.87 19.05 34.97 0.67 -3.21 16 22 C -0.13 -2.06 5.60 -26.70 -0.15 -2.21 16 23 C -0.09 -1.94 5.03 -26.71 -0.13 -2.08 16 24 H 0.06 1.23 6.24 -51.93 -0.32 0.91 16 25 H 0.06 1.16 8.14 -51.93 -0.42 0.73 16 26 H 0.06 0.75 8.14 -51.93 -0.42 0.33 16 27 H 0.08 1.01 8.14 -51.93 -0.42 0.59 16 28 H 0.41 5.29 6.89 -40.82 -0.28 5.01 16 29 H 0.42 4.38 8.77 -40.82 -0.36 4.02 16 30 H 0.17 1.59 5.59 -52.49 -0.29 1.30 16 31 H 0.15 0.26 8.06 -52.49 -0.42 -0.16 16 32 H 0.16 0.51 8.06 -52.49 -0.42 0.09 16 33 H 0.07 1.05 8.14 -51.93 -0.42 0.62 16 34 H 0.06 1.00 8.14 -51.93 -0.42 0.58 16 35 H 0.06 1.23 7.61 -51.93 -0.39 0.83 16 36 H 0.06 1.23 8.14 -51.93 -0.42 0.81 16 LS Contribution 303.47 15.07 4.57 4.57 Total: -1.00 -40.75 303.47 -5.19 -45.93 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 86.473 kcal (2) G-P(sol) polarization free energy of solvation -40.748 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 45.725 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.186 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.934 kcal (6) G-S(sol) free energy of system = (1) + (5) 40.539 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 REAL300013458637.mol2 37 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.7034 C 1.219212 1 0.000000 0 0.000000 0 1 0 0 0.4953 O 1.219221 1 119.997489 1 0.000000 0 2 1 0 -0.6996 C 1.507026 1 120.001170 1 179.974377 1 2 1 3 -0.1543 H 1.089982 1 109.469173 1 20.009258 1 4 2 1 0.0609 C 1.529961 1 109.467673 1 140.002244 1 4 2 1 -0.0959 C 1.530051 1 109.469784 1 180.025623 1 6 4 2 -0.1279 C 1.530036 1 109.469115 1 -59.999578 1 7 6 4 0.1667 H 1.089982 1 109.467902 1 179.974377 1 8 7 6 0.0883 N 1.464938 1 109.474748 1 -59.999603 1 8 7 6 -0.7180 C 1.347767 1 120.001588 1 -154.999064 1 10 8 7 0.7068 O 1.215781 1 119.999614 1 -0.025623 1 11 10 8 -0.5656 N 1.347822 1 120.000214 1 179.974377 1 11 10 8 -0.6671 C 1.391768 1 119.998122 1 -174.314618 1 13 11 10 0.2437 C 1.351720 1 120.012061 1 25.099707 1 14 13 11 -0.1601 C 1.401177 1 122.279631 1 179.744203 1 15 14 13 -0.0078 C 1.346755 1 122.508085 1 0.025623 1 16 15 14 -0.1251 C 1.476395 1 120.348893 1 -0.025623 1 17 16 15 0.1919 C 1.481130 1 117.504738 1 0.025623 1 18 17 16 0.1440 N 1.322568 1 116.673970 1 180.025623 1 19 18 17 -0.3656 Xx 1.671188 1 100.497648 1 -0.035264 1 20 19 18 N 1.327329 1 125.962788 1 179.974377 1 18 17 16 -0.2991 C 1.529994 1 109.470183 1 60.003475 1 8 7 6 -0.1304 C 1.529968 1 109.473008 1 -99.993565 1 4 2 1 -0.0943 H 1.089974 1 109.473526 1 60.006757 1 6 4 2 0.0623 H 1.089985 1 109.477553 1 -60.001901 1 6 4 2 0.0577 H 1.089973 1 109.471670 1 180.025623 1 7 6 4 0.0636 H 1.089896 1 109.473075 1 60.003577 1 7 6 4 0.0780 H 0.970065 1 119.999502 1 24.995812 1 10 8 7 0.4050 H 0.969956 1 119.998593 1 5.682113 1 13 11 10 0.4159 H 1.079959 1 118.854698 1 -0.274969 1 15 14 13 0.1728 H 1.080022 1 118.744013 1 179.974377 1 16 15 14 0.1517 H 1.079981 1 119.822626 1 179.974377 1 17 16 15 0.1629 H 1.089974 1 109.476508 1 59.994277 1 23 8 7 0.0711 H 1.089996 1 109.470460 1 179.974377 1 23 8 7 0.0626 H 1.089974 1 109.471269 1 -60.004872 1 24 4 2 0.0568 H 1.089941 1 109.473366 1 59.999920 1 24 4 2 0.0559 0 0.000000 0 0.000000 0 0.000000 0 0 0 0