Wall clock time and date at job start Tue Jan 14 2020 10:58:37 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 REAL300013458579.mol2 34 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 11 N 4 O 3 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 88.106503 kcal Electronic energy + Delta-G solvation = -23617.707828 eV Core-core repulsion = 19762.645434 eV Total energy + Delta-G solvation = -3855.062393 eV Dipole moment from CM2 point charges = 26.89949 debye Charge on system = -1 No. of doubly occupied orbitals = 55 Molecular weight (most abundant/longest-lived isotopes) = 295.097 amu Computer time = 3.63 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 -0.69 -24.11 16.93 -20.22 -0.34 -24.46 16 2 C 0.50 16.18 8.05 36.01 0.29 16.47 16 3 O -0.70 -25.33 18.00 -20.23 -0.36 -25.70 16 4 C -0.16 -3.94 5.91 -29.03 -0.17 -4.11 16 5 C 0.00 -0.06 4.37 -104.65 -0.46 -0.52 16 6 C -0.12 -2.45 9.70 -39.55 -0.38 -2.83 16 7 C -0.10 -1.79 10.04 -39.61 -0.40 -2.19 16 8 C -0.14 -2.30 8.69 -39.39 -0.34 -2.64 16 9 C 0.14 2.43 6.29 -83.69 -0.53 1.90 16 10 N -0.67 -8.44 5.34 -14.22 -0.08 -8.51 16 11 C 0.71 8.36 8.22 -86.92 -0.71 7.64 16 12 O -0.55 -7.55 11.18 5.29 0.06 -7.49 16 13 N -0.67 -6.02 5.34 -12.63 -0.07 -6.09 16 14 C 0.23 1.98 6.51 -81.30 -0.53 1.45 16 15 C -0.12 -0.87 8.55 -39.97 -0.34 -1.21 16 16 C -0.02 -0.09 9.83 -40.14 -0.39 -0.48 16 17 C -0.11 -0.51 10.27 -37.01 -0.38 -0.89 16 18 C 0.19 1.69 7.36 -79.59 -0.59 1.10 16 19 C 0.15 1.55 7.34 -79.31 -0.58 0.96 16 20 N -0.36 -4.69 19.00 35.14 0.67 -4.02 16 21 N -0.30 -3.50 19.05 34.97 0.67 -2.83 16 22 C -0.13 -2.56 9.62 -39.39 -0.38 -2.94 16 23 H 0.07 1.65 8.08 -51.93 -0.42 1.23 16 24 H 0.07 1.58 8.09 -51.93 -0.42 1.16 16 25 H 0.12 2.21 8.06 -52.49 -0.42 1.78 16 26 H 0.12 1.70 8.06 -52.49 -0.42 1.28 16 27 H 0.13 2.14 6.24 -52.49 -0.33 1.82 16 28 H 0.41 4.07 8.85 -40.82 -0.36 3.71 16 29 H 0.41 2.97 8.85 -40.82 -0.36 2.60 16 30 H 0.17 1.34 6.03 -52.49 -0.32 1.02 16 31 H 0.15 0.11 8.06 -52.48 -0.42 -0.32 16 32 H 0.17 0.31 8.06 -52.49 -0.42 -0.11 16 33 H 0.12 2.10 8.06 -52.48 -0.42 1.68 16 LS Contribution 302.02 15.07 4.55 4.55 Total: -1.00 -41.87 302.02 -5.12 -46.99 The number of atoms in the molecule is 33 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 135.097 kcal (2) G-P(sol) polarization free energy of solvation -41.868 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 93.229 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.123 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.990 kcal (6) G-S(sol) free energy of system = (1) + (5) 88.107 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 REAL300013458579.mol2 34 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6867 C 1.219171 1 0.000000 0 0.000000 0 1 0 0 0.4967 O 1.219238 1 120.001008 1 0.000000 0 2 1 0 -0.7021 C 1.507047 1 119.999931 1 179.974377 1 2 1 3 -0.1593 C 1.506985 1 109.469916 1 -0.025623 1 4 2 1 -0.0029 C 1.382587 1 119.966470 1 -89.978088 1 5 4 2 -0.1226 C 1.383067 1 120.140547 1 180.025623 1 6 5 4 -0.1035 C 1.380920 1 120.071483 1 -0.304288 1 7 6 5 -0.1351 C 1.388904 1 119.928915 1 0.538015 1 8 7 6 0.1442 N 1.399268 1 120.072482 1 179.763766 1 9 8 7 -0.6676 C 1.347695 1 120.002102 1 -35.342554 1 10 9 8 0.7058 O 1.215909 1 120.000103 1 4.636974 1 11 10 9 -0.5462 N 1.347797 1 120.002802 1 -175.364791 1 11 10 9 -0.6671 C 1.391720 1 119.997615 1 -175.460507 1 13 11 10 0.2250 C 1.351669 1 120.008657 1 -35.003364 1 14 13 11 -0.1244 C 1.401242 1 122.273581 1 179.974377 1 15 14 13 -0.0218 C 1.346732 1 122.509318 1 0.029578 1 16 15 14 -0.1075 C 1.476350 1 120.349682 1 -0.025623 1 17 16 15 0.1856 C 1.481177 1 117.505890 1 0.025623 1 18 17 16 0.1502 N 1.322474 1 116.673052 1 179.974377 1 19 18 17 -0.3649 Xx 1.671187 1 100.503083 1 -0.025623 1 20 19 18 N 1.327389 1 125.964204 1 179.974377 1 18 17 16 -0.3027 C 1.381356 1 119.963625 1 89.999046 1 5 4 2 -0.1329 H 1.090021 1 109.471886 1 -119.994630 1 4 2 1 0.0717 H 1.090006 1 109.472295 1 119.999100 1 4 2 1 0.0694 H 1.079980 1 119.929168 1 0.025623 1 6 5 4 0.1170 H 1.079972 1 119.964487 1 180.025623 1 7 6 5 0.1194 H 1.080000 1 120.037554 1 -179.722307 1 8 7 6 0.1325 H 0.970017 1 119.999630 1 144.650408 1 10 9 8 0.4093 H 0.969953 1 119.994923 1 4.546520 1 13 11 10 0.4148 H 1.079958 1 118.867016 1 0.026342 1 15 14 13 0.1686 H 1.080044 1 118.744493 1 180.025623 1 16 15 14 0.1542 H 1.079986 1 119.824519 1 179.974377 1 17 16 15 0.1651 H 1.080049 1 120.037164 1 0.025623 1 23 5 4 0.1179 0 0.000000 0 0.000000 0 0.000000 0 0 0 0