Wall clock time and date at job start Mon Jan 13 2020 18:16:46 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 REAL300000674715.mol2 38 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 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 = 220.948505 kcal Electronic energy + Delta-G solvation = -35340.285322 eV Core-core repulsion = 29479.590658 eV Total energy + Delta-G solvation = -5860.694664 eV Dipole moment from CM2 point charges = 15.44955 debye Charge on system = -1 No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 354.095 amu Computer time = 50.07 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 -0.66 -21.88 16.41 -24.20 -0.40 -22.28 16 2 C 0.49 14.28 5.57 36.00 0.20 14.48 16 3 O -0.70 -22.59 18.00 -20.24 -0.36 -22.95 16 4 C -0.18 -3.75 2.95 -89.21 -0.26 -4.02 16 5 H 0.08 1.61 7.79 -51.93 -0.40 1.21 16 6 C 0.09 1.74 4.69 -23.72 -0.11 1.63 16 7 H 0.12 2.51 8.14 -51.93 -0.42 2.09 16 8 C -0.15 -2.09 6.53 -24.16 -0.16 -2.25 16 9 C -0.14 -1.71 6.55 -24.17 -0.16 -1.87 16 10 C 0.08 1.25 4.58 -23.51 -0.11 1.14 16 11 H 0.13 1.68 8.14 -51.93 -0.42 1.26 16 12 O -0.34 -7.14 11.35 -36.12 -0.41 -7.55 16 13 C -0.11 -1.89 2.88 -88.99 -0.26 -2.15 16 14 H 0.09 1.16 7.85 -51.93 -0.41 0.75 16 15 C 0.54 9.89 4.99 -10.98 -0.05 9.84 16 16 O -0.48 -9.97 13.03 -2.07 -0.03 -10.00 16 17 N -0.66 -10.12 5.34 -9.86 -0.05 -10.17 16 18 C 0.23 3.36 6.32 -83.70 -0.53 2.84 16 19 C -0.11 -1.33 8.71 -39.39 -0.34 -1.68 16 20 C -0.04 -0.38 10.04 -39.61 -0.40 -0.78 16 21 C -0.14 -1.50 8.62 -39.55 -0.34 -1.84 16 22 C 0.39 5.86 4.82 -39.61 -0.19 5.67 16 23 F -0.16 -3.64 16.66 2.25 0.04 -3.60 16 24 F -0.18 -3.39 15.31 2.25 0.03 -3.36 16 25 F -0.13 -2.94 15.29 2.25 0.03 -2.91 16 26 F -0.17 -3.35 15.30 2.25 0.03 -3.31 16 27 F -0.18 -3.50 15.33 2.25 0.03 -3.46 16 28 C -0.15 -2.20 8.53 -39.39 -0.34 -2.54 16 29 H 0.07 0.92 7.80 -51.93 -0.40 0.51 16 30 H 0.07 0.87 8.14 -51.93 -0.42 0.44 16 31 H 0.07 0.71 7.85 -51.93 -0.41 0.30 16 32 H 0.07 0.78 8.14 -51.93 -0.42 0.36 16 33 H 0.42 5.13 8.82 -40.82 -0.36 4.77 16 34 H 0.18 2.13 6.11 -52.48 -0.32 1.81 16 35 H 0.18 0.81 8.06 -52.49 -0.42 0.39 16 36 H 0.18 1.65 7.39 -52.49 -0.39 1.26 16 37 H 0.18 2.78 7.39 -52.49 -0.39 2.39 16 LS Contribution 329.43 15.07 4.96 4.96 Total: -1.00 -44.23 329.43 -4.35 -48.59 The number of atoms in the molecule is 37 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 269.536 kcal (2) G-P(sol) polarization free energy of solvation -44.234 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 225.302 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.353 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.587 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.949 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 REAL300000674715.mol2 38 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6598 C 1.219182 1 0.000000 0 0.000000 0 1 0 0 0.4882 O 1.219312 1 119.995026 1 0.000000 0 2 1 0 -0.6965 C 1.506974 1 120.004736 1 179.725239 1 2 1 3 -0.1758 H 1.089988 1 110.669764 1 -159.086555 1 4 2 1 0.0819 C 1.558167 1 110.747993 1 -35.868212 1 4 2 1 0.0894 H 1.089967 1 115.386352 1 -39.793300 1 6 4 2 0.1235 C 1.558234 1 105.328092 1 -168.262025 1 6 4 2 -0.1530 C 1.550066 1 102.787029 1 -72.691451 1 8 6 4 -0.1437 C 1.558183 1 102.787226 1 0.025623 1 9 8 6 0.0806 H 1.090003 1 115.386752 1 -158.111403 1 10 9 8 0.1257 O 1.465314 1 101.246478 1 85.905777 1 6 4 2 -0.3415 C 1.550064 1 110.747237 1 77.696184 1 4 2 1 -0.1123 H 1.090004 1 110.143673 1 122.734963 1 13 4 2 0.0942 C 1.507013 1 111.700370 1 -0.667682 1 13 4 2 0.5390 O 1.212809 1 119.998155 1 -89.622225 1 15 13 4 -0.4760 N 1.347812 1 120.003198 1 90.385652 1 15 13 4 -0.6640 C 1.399211 1 120.000428 1 -174.508925 1 17 15 13 0.2334 C 1.388479 1 120.069036 1 -33.892536 1 18 17 15 -0.1118 C 1.381425 1 119.927420 1 180.025623 1 19 18 17 -0.0426 C 1.382607 1 120.068648 1 0.025623 1 20 19 18 -0.1354 C 1.383022 1 120.142863 1 0.025623 1 21 20 19 0.3895 Xx 1.809949 1 119.964769 1 179.974377 1 22 21 20 F 8.149461 1 94.421105 1 -41.236320 1 2 1 3 -0.1582 F 1.609959 1 90.003132 1 -44.997590 1 23 22 21 -0.1814 F 1.610060 1 90.001022 1 134.999612 1 23 22 21 -0.1327 F 1.610100 1 89.999883 1 45.000651 1 23 22 21 -0.1665 F 1.609976 1 90.002230 1 -135.000517 1 23 22 21 -0.1766 C 1.380929 1 120.071591 1 -0.321412 1 22 21 20 -0.1473 H 1.089974 1 110.748317 1 45.629077 1 8 6 4 0.0740 H 1.089955 1 110.750086 1 168.984837 1 8 6 4 0.0702 H 1.090007 1 110.743866 1 118.323222 1 9 8 6 0.0737 H 1.089965 1 110.750991 1 -118.327484 1 9 8 6 0.0749 H 0.970021 1 119.998389 1 5.485256 1 17 15 13 0.4182 H 1.080029 1 120.040216 1 -0.025623 1 19 18 17 0.1797 H 1.079956 1 119.963447 1 179.974377 1 20 19 18 0.1809 H 1.079974 1 119.921932 1 179.974377 1 21 20 19 0.1764 H 1.079932 1 120.039524 1 180.025623 1 29 22 21 0.1816 0 0.000000 0 0.000000 0 0.000000 0 0 0 0