Wall clock time and date at job start Mon Jan 13 2020 17:46:22 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 REAL300000674690.mol2 36 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 13 N O 4 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 199.752730 kcal Electronic energy + Delta-G solvation = -30632.677303 eV Core-core repulsion = 25027.515802 eV Total energy + Delta-G solvation = -5605.161501 eV Dipole moment from CM2 point charges = 19.10227 debye Charge on system = -1 No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 330.095 amu Computer time = 36.44 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 C -0.15 -2.98 9.51 37.16 0.35 -2.63 16 2 C 0.01 0.34 3.22 -27.88 -0.09 0.25 16 3 O -0.32 -6.95 8.69 -64.70 -0.56 -7.51 16 4 C 0.07 0.95 3.20 -27.89 -0.09 0.86 16 5 C -0.17 -1.72 9.47 37.16 0.35 -1.37 16 6 C 0.51 6.61 6.97 -10.99 -0.08 6.54 16 7 O -0.47 -8.19 14.26 -14.37 -0.20 -8.39 16 8 N -0.67 -5.13 5.25 -9.86 -0.05 -5.18 16 9 C 0.22 1.65 6.26 -83.69 -0.52 1.12 16 10 C -0.11 -0.76 8.65 -39.39 -0.34 -1.10 16 11 C -0.04 -0.16 10.04 -39.61 -0.40 -0.56 16 12 C -0.13 -0.79 8.62 -39.55 -0.34 -1.13 16 13 C 0.39 3.53 4.82 -39.61 -0.19 3.34 16 14 F -0.14 -2.64 16.66 2.25 0.04 -2.60 16 15 F -0.16 -2.37 15.31 2.25 0.03 -2.34 16 16 F -0.18 -2.62 15.29 2.25 0.03 -2.58 16 17 F -0.17 -2.46 15.30 2.25 0.03 -2.43 16 18 F -0.16 -2.46 15.33 2.25 0.03 -2.43 16 19 C -0.15 -1.14 8.53 -39.39 -0.34 -1.48 16 20 C 0.50 15.94 7.41 36.01 0.27 16.21 16 21 O -0.69 -23.98 17.95 -20.23 -0.36 -24.34 16 22 O -0.67 -23.93 17.40 -26.61 -0.46 -24.39 16 23 H 0.04 0.65 6.24 -51.93 -0.32 0.33 16 24 H 0.07 1.36 8.14 -51.93 -0.42 0.93 16 25 H 0.06 1.21 8.14 -51.93 -0.42 0.78 16 26 H 0.06 1.16 7.27 -51.93 -0.38 0.79 16 27 H 0.09 1.04 7.22 -51.93 -0.38 0.66 16 28 H 0.06 0.37 7.36 -51.93 -0.38 -0.01 16 29 H 0.08 0.78 6.27 -51.93 -0.33 0.46 16 30 H 0.07 0.83 8.14 -51.93 -0.42 0.41 16 31 H 0.42 1.66 8.05 -40.82 -0.33 1.33 16 32 H 0.18 1.57 6.49 -52.49 -0.34 1.23 16 33 H 0.19 0.23 8.06 -52.48 -0.42 -0.19 16 34 H 0.18 0.90 7.39 -52.48 -0.39 0.51 16 35 H 0.18 1.15 7.39 -52.48 -0.39 0.76 16 LS Contribution 324.31 15.07 4.89 4.89 Total: -1.00 -46.34 324.31 -2.92 -49.26 The number of atoms in the molecule is 35 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 249.010 kcal (2) G-P(sol) polarization free energy of solvation -46.340 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 202.670 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -2.917 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.257 kcal (6) G-S(sol) free energy of system = (1) + (5) 199.753 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 REAL300000674690.mol2 36 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1526 C 1.530031 1 0.000000 0 0.000000 0 1 0 0 0.0147 O 1.429041 1 109.473269 1 0.000000 0 2 1 0 -0.3205 C 1.429006 1 113.998755 1 -92.573818 1 3 2 1 0.0685 C 1.530025 1 109.468525 1 98.120149 1 4 3 2 -0.1710 C 1.506917 1 109.467470 1 -141.879801 1 4 3 2 0.5113 O 1.212939 1 120.002687 1 -0.025623 1 6 4 3 -0.4654 N 1.347794 1 120.000701 1 180.025623 1 6 4 3 -0.6721 C 1.399268 1 120.003680 1 -175.043876 1 8 6 4 0.2211 C 1.388524 1 120.067377 1 34.488148 1 9 8 6 -0.1063 C 1.381361 1 119.927259 1 180.025623 1 10 9 8 -0.0357 C 1.382540 1 120.071492 1 0.025623 1 11 10 9 -0.1288 C 1.383117 1 120.143275 1 -0.025623 1 12 11 10 0.3889 Xx 1.809890 1 119.966073 1 180.025623 1 13 12 11 F 9.027607 1 164.644926 1 -159.818711 1 4 1 2 -0.1428 F 1.609992 1 90.002328 1 -44.998532 1 14 13 12 -0.1586 F 1.609979 1 90.001101 1 134.997813 1 14 13 12 -0.1770 F 1.610050 1 90.003148 1 44.999062 1 14 13 12 -0.1686 F 1.609947 1 90.000282 1 -135.000482 1 14 13 12 -0.1610 C 1.380894 1 120.064603 1 -0.320946 1 13 12 11 -0.1549 C 1.507014 1 109.470151 1 120.003668 1 2 1 3 0.4984 O 1.219205 1 120.000694 1 64.992042 1 21 2 1 -0.6938 O 1.219208 1 119.996973 1 -114.998599 1 21 2 1 -0.6683 H 1.089981 1 109.468228 1 58.940753 1 1 2 3 0.0432 H 1.089956 1 109.475530 1 178.944503 1 1 2 3 0.0682 H 1.089964 1 109.467484 1 -61.052643 1 1 2 3 0.0580 H 1.090053 1 109.466798 1 -119.999724 1 2 1 3 0.0562 H 1.089958 1 109.471404 1 -21.877198 1 4 3 2 0.0914 H 1.089999 1 109.470256 1 176.372319 1 5 4 3 0.0626 H 1.089895 1 109.472958 1 -63.623608 1 5 4 3 0.0781 H 1.090059 1 109.469097 1 56.380002 1 5 4 3 0.0726 H 0.969999 1 119.996011 1 4.957496 1 8 6 4 0.4202 H 1.079983 1 120.037101 1 -0.025623 1 10 9 8 0.1777 H 1.080054 1 119.960720 1 180.025623 1 11 10 9 0.1856 H 1.080025 1 119.930592 1 179.974377 1 12 11 10 0.1787 H 1.080026 1 120.034339 1 180.025623 1 20 13 12 0.1820 0 0.000000 0 0.000000 0 0.000000 0 0 0 0