Wall clock time and date at job start Mon Jan 13 2020 21:18:56 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 REAL300020064078.mol2 30 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 12 H 7 N 5 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 484.349378 kcal Electronic energy + Delta-G solvation = -26672.377262 eV Core-core repulsion = 21606.988839 eV Total energy + Delta-G solvation = -5065.388423 eV Dipole moment from CM2 point charges = 16.77966 debye Charge on system = -1 No. of doubly occupied orbitals = 58 Molecular weight (most abundant/longest-lived isotopes) = 316.062 amu Computer time = 24.55 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 F -0.17 -2.55 15.29 2.25 0.03 -2.52 15 2 F -0.16 -2.51 15.30 2.25 0.03 -2.48 15 3 F -0.16 -2.54 15.30 2.25 0.03 -2.51 15 4 F -0.17 -2.52 15.31 2.25 0.03 -2.49 15 5 F -0.15 -2.74 16.66 2.25 0.04 -2.70 15 6 C 0.36 3.22 4.83 -39.52 -0.19 3.03 15 7 C -0.10 -0.60 8.60 -39.63 -0.34 -0.94 15 8 C -0.07 -0.30 9.44 -39.25 -0.37 -0.67 15 9 C 0.00 0.03 5.88 -104.89 -0.62 -0.58 15 10 C -0.13 -1.27 5.89 -104.79 -0.62 -1.89 15 11 C 0.11 1.06 10.59 -17.16 -0.18 0.88 15 12 N -0.48 -6.51 10.33 -12.72 -0.13 -6.65 15 13 C 0.13 2.15 10.86 -17.17 -0.19 1.96 15 14 C 0.01 0.13 5.89 -104.78 -0.62 -0.48 15 15 C 0.07 1.76 7.95 -156.44 -1.24 0.51 15 16 N -0.37 -9.54 12.22 32.14 0.39 -9.15 15 17 N -0.18 -5.15 13.46 60.35 0.81 -4.34 15 18 N -0.18 -5.17 13.46 60.35 0.81 -4.36 15 19 N -0.36 -9.62 12.17 32.14 0.39 -9.22 15 20 C -0.04 -0.56 9.19 -38.62 -0.35 -0.91 15 21 C -0.06 -0.40 9.44 -39.26 -0.37 -0.77 15 22 C -0.10 -0.70 8.60 -39.63 -0.34 -1.04 15 23 H 0.18 0.88 7.38 -52.48 -0.39 0.50 15 24 H 0.18 0.25 6.23 -52.49 -0.33 -0.07 15 25 H 0.16 0.88 6.21 -52.48 -0.33 0.55 15 26 H 0.17 2.78 7.89 -52.49 -0.41 2.36 15 27 H 0.15 1.89 6.22 -52.49 -0.33 1.56 15 28 H 0.18 0.99 6.27 -52.49 -0.33 0.66 15 29 H 0.18 1.18 7.38 -52.48 -0.39 0.79 15 LS Contribution 284.24 15.07 4.28 4.28 Total: -1.00 -35.50 284.24 -1.19 -36.69 The number of atoms in the molecule is 29 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 521.040 kcal (2) G-P(sol) polarization free energy of solvation -35.498 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 485.542 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -1.193 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.690 kcal (6) G-S(sol) free energy of system = (1) + (5) 484.349 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 REAL300020064078.mol2 30 F 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1699 Xx 1.610018 1 0.000000 0 0.000000 0 1 0 0 F 1.609947 1 179.974377 1 0.000000 0 2 1 0 -0.1631 F 1.609969 1 89.996916 1 0.448893 1 2 1 3 -0.1646 F 1.610041 1 90.000592 1 -179.551059 1 2 1 3 -0.1681 F 1.609972 1 89.998201 1 90.448995 1 2 1 3 -0.1453 C 1.809995 1 89.997358 1 -89.550709 1 2 1 3 0.3559 C 1.383181 1 119.884116 1 -44.732378 1 7 2 1 -0.0996 C 1.380138 1 120.126408 1 180.025623 1 8 7 2 -0.0666 C 1.393370 1 119.877247 1 -0.025623 1 9 8 7 0.0050 C 1.484060 1 120.118389 1 180.025623 1 10 9 8 -0.1274 C 1.393540 1 120.484295 1 0.276404 1 11 10 9 0.1052 N 1.317688 1 120.852850 1 179.974377 1 12 11 10 -0.4780 C 1.317499 1 121.983204 1 0.025623 1 13 12 11 0.1330 C 1.393582 1 120.866901 1 -0.025623 1 14 13 12 0.0074 C 1.485003 1 120.477362 1 179.974377 1 15 14 13 0.0730 N 1.328424 1 126.660760 1 -179.685222 1 16 15 14 -0.3666 N 1.289247 1 107.555783 1 179.974377 1 17 16 15 -0.1821 N 1.287377 1 109.103518 1 -0.025623 1 18 17 16 -0.1818 N 1.289359 1 109.105448 1 -0.271591 1 19 18 17 -0.3626 C 1.394885 1 119.051140 1 -0.254877 1 15 14 13 -0.0403 C 1.393294 1 119.757005 1 -0.025623 1 10 9 8 -0.0623 C 1.380162 1 119.880779 1 -0.250215 1 22 10 9 -0.0976 H 1.080079 1 119.934578 1 0.025623 1 8 7 2 0.1799 H 1.079979 1 120.063093 1 179.974377 1 9 8 7 0.1792 H 1.080063 1 119.571107 1 -0.040422 1 12 11 10 0.1569 H 1.080009 1 119.569168 1 179.974377 1 14 13 12 0.1696 H 1.079956 1 120.899385 1 179.974377 1 21 15 14 0.1471 H 1.079981 1 120.056489 1 179.974377 1 22 10 9 0.1821 H 1.080026 1 119.941494 1 180.025623 1 23 22 10 0.1813 0 0.000000 0 0.000000 0 0.000000 0 0 0 0