Wall clock time and date at job start Wed Jan 15 2020 11:12:03 CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010613840.mol2 40 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 16 H 14 N O 2 F 6 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 223.128852 kcal Electronic energy + Delta-G solvation = -35101.000601 eV Core-core repulsion = 29124.547133 eV Total energy + Delta-G solvation = -5976.453468 eV Dipole moment from CM2 point charges = 32.83764 debye Charge on system = -1 No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 366.102 amu Computer time = 14.25 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 0.01 0.29 8.85 127.69 1.13 1.42 16 2 N -0.53 -7.89 4.67 -931.65 -4.35 -12.25 16 3 C 0.09 0.51 5.10 85.56 0.44 0.95 16 4 C -0.02 -0.10 4.88 -19.87 -0.10 -0.19 16 5 C -0.06 0.09 9.70 22.27 0.22 0.30 16 6 C -0.03 0.09 10.05 22.27 0.22 0.31 16 7 C -0.12 -0.74 8.62 22.27 0.19 -0.55 16 8 C 0.32 5.05 4.82 22.27 0.11 5.16 16 9 F -0.22 -8.91 16.66 44.97 0.75 -8.16 16 10 F -0.16 -4.52 15.32 44.97 0.69 -3.84 16 11 F -0.17 -5.70 15.30 44.97 0.69 -5.01 16 12 F -0.16 -4.93 15.31 44.97 0.69 -4.24 16 13 F -0.17 -5.27 15.32 44.97 0.69 -4.58 16 14 C -0.12 -1.47 6.69 22.27 0.15 -1.32 16 15 C 0.10 1.88 4.81 85.55 0.41 2.30 16 16 C -0.12 -3.44 4.81 -19.87 -0.10 -3.54 16 17 C -0.05 -2.09 8.55 22.54 0.19 -1.90 16 18 C -0.19 -9.53 5.87 -20.11 -0.12 -9.65 16 19 C 0.50 33.51 8.00 70.23 0.56 34.07 16 20 O -0.73 -52.73 17.24 17.74 0.31 -52.42 16 21 O -0.73 -52.91 17.24 17.73 0.31 -52.60 16 22 C -0.06 -2.55 9.59 22.54 0.22 -2.34 16 23 C -0.16 -4.68 10.01 22.27 0.22 -4.45 16 24 C 0.14 3.64 7.26 22.49 0.16 3.81 16 25 F -0.12 -2.34 16.75 44.97 0.75 -1.58 16 26 H 0.07 1.39 6.56 -2.39 -0.02 1.38 16 27 H 0.05 1.33 6.89 -2.38 -0.02 1.31 16 28 H 0.04 0.75 8.06 -2.39 -0.02 0.73 16 29 H 0.07 0.38 8.00 -2.39 -0.02 0.36 16 30 H 0.14 -0.08 7.77 -2.39 -0.02 -0.10 16 31 H 0.21 -1.54 8.06 -2.91 -0.02 -1.56 16 32 H 0.23 -2.60 8.06 -2.91 -0.02 -2.62 16 33 H 0.19 1.00 7.40 -2.91 -0.02 0.98 16 34 H 0.17 2.43 7.38 -2.91 -0.02 2.41 16 35 H 0.12 1.40 7.69 -2.39 -0.02 1.38 16 36 H 0.06 1.06 7.80 -2.38 -0.02 1.04 16 37 H 0.12 5.03 7.58 -2.91 -0.02 5.01 16 38 H 0.12 5.29 7.64 -2.91 -0.02 5.27 16 39 H 0.17 3.64 8.06 -2.91 -0.02 3.62 16 Total: -1.00 -105.23 358.38 4.14 -101.09 The number of atoms in the molecule is 39 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 324.219 kcal (2) G-P(sol) polarization free energy of solvation -105.234 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 218.985 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.143 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -101.091 kcal (6) G-S(sol) free energy of system = (1) + (5) 223.129 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300010613840.mol2 40 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 0.0140 N 1.468956 1 0.000000 0 0.000000 0 1 0 0 -0.5324 C 1.468982 1 111.002838 1 0.000000 0 2 1 0 0.0875 C 1.507000 1 109.471726 1 -66.043423 1 3 2 1 -0.0181 C 1.382123 1 119.994218 1 -89.728026 1 4 3 2 -0.0614 C 1.382556 1 119.995157 1 180.025623 1 5 4 3 -0.0339 C 1.382157 1 120.001156 1 -0.026844 1 6 5 4 -0.1156 C 1.382528 1 119.998409 1 -0.025623 1 7 6 5 0.3240 Xx 1.810031 1 119.999004 1 179.974377 1 8 7 6 F 7.257817 1 53.943199 1 -29.215176 1 2 1 3 -0.2177 F 1.610002 1 90.001383 1 -45.000247 1 9 8 7 -0.1563 F 1.609972 1 89.999853 1 135.002916 1 9 8 7 -0.1689 F 1.610017 1 90.001927 1 45.001388 1 9 8 7 -0.1602 F 1.609961 1 90.002682 1 -134.998131 1 9 8 7 -0.1674 C 1.382079 1 120.002540 1 -0.182490 1 8 7 6 -0.1226 C 1.469101 1 111.002536 1 123.958905 1 2 1 3 0.1044 C 1.506938 1 109.473959 1 75.585609 1 16 2 1 -0.1208 C 1.377533 1 119.934285 1 -105.490991 1 17 16 2 -0.0516 C 1.398311 1 119.865751 1 179.974377 1 18 17 16 -0.1893 C 1.473895 1 120.132060 1 180.025623 1 19 18 17 0.5001 O 1.223121 1 120.000114 1 0.025623 1 20 19 18 -0.7278 O 1.223132 1 120.001621 1 179.974377 1 20 19 18 -0.7282 C 1.397906 1 119.736805 1 -0.025623 1 19 18 17 -0.0617 C 1.377997 1 119.862251 1 0.025623 1 23 19 18 -0.1579 C 1.386713 1 120.134886 1 -0.259580 1 24 23 19 0.1379 F 1.351042 1 119.870134 1 180.025623 1 25 24 23 -0.1178 H 1.089938 1 109.469380 1 65.978688 1 1 2 3 0.0719 H 1.090054 1 109.473072 1 -174.014666 1 1 2 3 0.0467 H 1.090030 1 109.470508 1 -54.016396 1 1 2 3 0.0393 H 1.089992 1 109.468552 1 53.959023 1 3 2 1 0.0672 H 1.089989 1 109.471316 1 173.955904 1 3 2 1 0.1424 H 1.080006 1 120.008642 1 -0.025623 1 5 4 3 0.2053 H 1.079948 1 120.002422 1 179.974377 1 6 5 4 0.2269 H 1.080067 1 120.001518 1 179.974377 1 7 6 5 0.1887 H 1.080018 1 120.001832 1 180.025623 1 15 8 7 0.1674 H 1.089984 1 109.472939 1 -164.409537 1 16 2 1 0.1216 H 1.090056 1 109.464996 1 -44.408526 1 16 2 1 0.0561 H 1.079992 1 120.071319 1 -0.049865 1 18 17 16 0.1172 H 1.079938 1 120.065103 1 179.974377 1 23 19 18 0.1227 H 1.080047 1 119.930857 1 179.974377 1 24 23 19 0.1683 0 0.000000 0 0.000000 0 0.000000 0 0 0 0