Wall clock time and date at job start Tue Jan 14 2020 11:01:35 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 REAL300013458586.mol2 27 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 10 H 9 N 4 O 3 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 51.783134 kcal Electronic energy + Delta-G solvation = -16839.194751 eV Core-core repulsion = 13650.999439 eV Total energy + Delta-G solvation = -3188.195312 eV Dipole moment from CM2 point charges = 22.86626 debye Charge on system = -1 No. of doubly occupied orbitals = 44 Molecular weight (most abundant/longest-lived isotopes) = 233.081 amu Computer time = 2.91 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 -23.90 16.88 -20.22 -0.34 -24.24 15 2 C 0.50 15.84 8.05 36.01 0.29 16.13 15 3 O -0.70 -24.84 18.00 -20.23 -0.36 -25.21 15 4 C -0.20 -4.55 5.89 -27.88 -0.16 -4.71 15 5 C 0.16 3.17 4.96 -4.04 -0.02 3.15 15 6 N -0.73 -10.94 5.56 -65.23 -0.36 -11.30 15 7 C 0.70 10.31 8.33 -86.93 -0.72 9.59 15 8 O -0.56 -9.84 13.49 5.29 0.07 -9.77 15 9 N -0.67 -7.67 5.36 -12.63 -0.07 -7.73 15 10 C 0.24 2.71 6.64 -81.29 -0.54 2.17 15 11 C -0.16 -1.57 8.58 -39.97 -0.34 -1.91 15 12 C 0.00 0.01 9.83 -40.13 -0.39 -0.39 15 13 C -0.13 -0.85 10.27 -37.01 -0.38 -1.23 15 14 C 0.20 2.06 7.36 -79.58 -0.59 1.48 15 15 C 0.14 1.72 7.33 -79.31 -0.58 1.14 15 16 N -0.38 -5.45 18.95 35.14 0.67 -4.78 15 17 N -0.29 -3.66 19.05 34.97 0.67 -2.99 15 18 H 0.06 1.38 8.14 -51.93 -0.42 0.95 15 19 H 0.07 1.37 8.14 -51.93 -0.42 0.95 15 20 H 0.07 1.64 8.10 -51.93 -0.42 1.22 15 21 H 0.07 1.64 8.10 -51.92 -0.42 1.22 15 22 H 0.40 4.68 8.49 -40.82 -0.35 4.33 15 23 H 0.41 3.91 8.77 -40.82 -0.36 3.56 15 24 H 0.17 1.95 5.60 -52.49 -0.29 1.66 15 25 H 0.15 0.42 8.06 -52.49 -0.42 0.00 15 26 H 0.16 0.56 8.06 -52.49 -0.42 0.14 15 LS Contribution 246.01 15.07 3.71 3.71 Total: -1.00 -39.88 246.01 -3.00 -42.88 The number of atoms in the molecule is 26 The average number of expansion shells was 15.00 The maximum number of expansion shells was 15 The minimum number of expansion shells was 15 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 94.660 kcal (2) G-P(sol) polarization free energy of solvation -39.878 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 54.783 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.999 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.877 kcal (6) G-S(sol) free energy of system = (1) + (5) 51.783 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 REAL300013458586.mol2 27 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6914 C 1.219178 1 0.000000 0 0.000000 0 1 0 0 0.4963 O 1.219223 1 119.996901 1 0.000000 0 2 1 0 -0.6992 C 1.507006 1 120.003200 1 180.025623 1 2 1 3 -0.1971 C 1.530007 1 109.471625 1 -0.025623 1 4 2 1 0.1554 N 1.464989 1 109.471536 1 180.025623 1 5 4 2 -0.7286 C 1.347749 1 119.999340 1 179.974377 1 6 5 4 0.6989 O 1.215816 1 119.997862 1 0.025623 1 7 6 5 -0.5575 N 1.347688 1 119.999950 1 179.974377 1 7 6 5 -0.6676 C 1.391863 1 120.000483 1 -174.321562 1 9 7 6 0.2445 C 1.351593 1 120.007799 1 25.094539 1 10 9 7 -0.1634 C 1.401306 1 122.282486 1 180.025623 1 11 10 9 0.0008 C 1.346712 1 122.503484 1 -0.025623 1 12 11 10 -0.1323 C 1.476427 1 120.351275 1 0.025623 1 13 12 11 0.1963 C 1.481193 1 117.504843 1 -0.273450 1 14 13 12 0.1442 N 1.322455 1 116.673092 1 179.682365 1 15 14 13 -0.3840 Xx 1.671168 1 100.503240 1 0.451809 1 16 15 14 N 1.327340 1 125.967749 1 179.974377 1 14 13 12 -0.2914 H 1.089992 1 109.467382 1 -120.003837 1 4 2 1 0.0645 H 1.089955 1 109.470181 1 119.996368 1 4 2 1 0.0652 H 1.090009 1 109.471223 1 59.995566 1 5 4 2 0.0743 H 1.090092 1 109.467429 1 -60.001124 1 5 4 2 0.0729 H 0.969963 1 119.995334 1 0.025623 1 6 5 4 0.3959 H 0.970019 1 120.002150 1 5.684384 1 9 7 6 0.4125 H 1.080015 1 118.864534 1 -0.026949 1 11 10 9 0.1741 H 1.079983 1 118.745070 1 179.974377 1 12 11 10 0.1533 H 1.079911 1 119.826575 1 179.974377 1 13 12 11 0.1634 0 0.000000 0 0.000000 0 0.000000 0 0 0 0