Wall clock time and date at job start Wed Jan 15 2020 11:38:35 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 REAL300031403587.mol2 34 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 9 H 10 N 4 O 4 F 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 247.184992 kcal Electronic energy + Delta-G solvation = -34102.079962 eV Core-core repulsion = 28108.086032 eV Total energy + Delta-G solvation = -5993.993930 eV Dipole moment from CM2 point charges = 25.89325 debye Charge on system = -1 No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 365.053 amu Computer time = 5.51 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 -0.44 -6.35 12.72 5.55 0.07 -6.28 16 2 C 0.48 4.11 7.17 -10.98 -0.08 4.03 16 3 C 0.37 1.82 4.66 36.01 0.17 1.98 16 4 F -0.04 -0.62 16.66 2.25 0.04 -0.58 16 5 F -0.14 -2.32 13.72 2.25 0.03 -2.29 16 6 F -0.16 -1.98 15.87 2.25 0.04 -1.94 16 7 F -0.17 -2.51 13.70 2.25 0.03 -2.48 16 8 F -0.28 -3.98 15.88 2.25 0.04 -3.95 16 9 N -0.60 -3.89 3.33 -170.53 -0.57 -4.45 16 10 C 0.10 0.91 6.60 -2.53 -0.02 0.89 16 11 C 0.15 1.49 3.20 -65.78 -0.21 1.28 16 12 H 0.12 1.38 7.73 -51.93 -0.40 0.98 16 13 N -0.71 -10.81 4.89 -52.77 -0.26 -11.07 16 14 C 0.61 13.71 7.81 -12.48 -0.10 13.61 16 15 O -0.50 -13.00 15.47 -13.01 -0.20 -13.21 16 16 C -0.05 -1.40 6.69 -83.92 -0.56 -1.97 16 17 N -0.50 -11.02 10.83 24.03 0.26 -10.76 16 18 S 0.40 8.69 24.20 -107.50 -2.60 6.09 16 19 N -0.60 -17.13 12.18 28.50 0.35 -16.78 16 20 C 0.38 11.89 8.19 -17.49 -0.14 11.74 16 21 O -0.66 -23.71 17.64 -37.36 -0.66 -24.37 16 22 C 0.09 0.40 4.12 -24.90 -0.10 0.30 16 23 H 0.10 0.15 8.14 -51.93 -0.42 -0.27 16 24 O -0.54 -2.88 12.57 -35.23 -0.44 -3.33 16 25 C 0.04 0.08 6.25 -3.07 -0.02 0.06 16 26 H 0.18 -0.22 7.65 -51.92 -0.40 -0.61 16 27 H 0.18 0.15 7.65 -51.93 -0.40 -0.25 16 28 H 0.10 0.68 8.14 -51.93 -0.42 0.26 16 29 H 0.10 1.45 8.04 -51.93 -0.42 1.03 16 30 H 0.41 5.73 7.69 -40.82 -0.31 5.42 16 31 H 0.38 0.01 9.12 45.56 0.42 0.43 16 32 H 0.09 0.08 8.06 -51.93 -0.42 -0.34 16 33 H 0.09 -0.20 8.14 -51.93 -0.42 -0.62 16 LS Contribution 324.68 15.07 4.89 4.89 Total: -1.00 -49.29 324.68 -3.25 -52.54 The number of atoms in the molecule is 33 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 299.724 kcal (2) G-P(sol) polarization free energy of solvation -49.290 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 250.434 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.249 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.539 kcal (6) G-S(sol) free energy of system = (1) + (5) 247.185 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 REAL300031403587.mol2 34 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.4354 C 1.212831 1 0.000000 0 0.000000 0 1 0 0 0.4789 C 1.507005 1 119.998031 1 0.000000 0 2 1 0 0.3708 Xx 1.809971 1 109.471514 1 -0.025623 1 3 2 1 F 4.171778 1 69.381286 1 0.025623 1 2 1 3 -0.0358 F 1.609990 1 89.999172 1 -44.999977 1 4 3 2 -0.1366 F 1.610061 1 90.000867 1 134.997511 1 4 3 2 -0.1636 F 1.610057 1 90.000803 1 45.000981 1 4 3 2 -0.1656 F 1.609979 1 90.004246 1 -135.001177 1 4 3 2 -0.2766 N 1.347773 1 120.004628 1 179.721224 1 2 1 3 -0.6002 C 1.474281 1 125.646288 1 0.290318 1 10 2 1 0.0958 C 1.549053 1 104.833283 1 155.831276 1 11 10 2 0.1470 H 1.089992 1 111.003550 1 155.084757 1 12 11 10 0.1237 N 1.465067 1 111.000873 1 -81.104038 1 12 11 10 -0.7122 C 1.347766 1 119.999666 1 -86.459008 1 14 12 11 0.6092 O 1.216002 1 119.997461 1 0.025623 1 15 14 12 -0.5011 C 1.475085 1 119.998652 1 180.025623 1 15 14 12 -0.0547 N 1.311747 1 122.579716 1 0.295582 1 17 15 14 -0.4971 S 1.561968 1 108.935186 1 179.974377 1 18 17 15 0.3958 N 1.693429 1 97.398141 1 -0.025623 1 19 18 17 -0.5976 C 1.309293 1 106.300525 1 -0.251268 1 20 19 18 0.3843 O 1.357856 1 123.736144 1 179.974377 1 21 20 19 -0.6579 C 1.551561 1 101.578781 1 37.007161 1 12 11 10 0.0940 H 1.089933 1 110.719381 1 82.865644 1 23 12 11 0.0979 O 1.429053 1 110.718334 1 -154.046288 1 23 12 11 -0.5378 C 1.470162 1 125.649701 1 179.974377 1 10 2 1 0.0397 H 1.090086 1 109.473518 1 119.996807 1 3 2 1 0.1805 H 1.089983 1 109.475846 1 -120.000309 1 3 2 1 0.1825 H 1.090000 1 110.362899 1 -85.326196 1 11 10 2 0.0959 H 1.090042 1 110.365128 1 36.991203 1 11 10 2 0.1029 H 0.969993 1 119.997675 1 93.553125 1 14 12 11 0.4088 H 0.967015 1 113.999782 1 179.974377 1 25 23 12 0.3836 H 1.090002 1 110.158148 1 -59.451641 1 26 10 2 0.0926 H 1.089980 1 109.600348 1 61.712791 1 26 10 2 0.0880 0 0.000000 0 0.000000 0 0.000000 0 0 0 0