Wall clock time and date at job start Mon Jan 13 2020 22:54:03 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 REAL300009850879.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 15 N 3 O 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 61.469819 kcal Electronic energy + Delta-G solvation = -26252.372615 eV Core-core repulsion = 22039.701759 eV Total energy + Delta-G solvation = -4212.670856 eV Dipole moment from CM2 point charges = 17.18724 debye Charge on system = -1 No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 305.124 amu Computer time = 2.90 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 -0.68 -22.83 18.00 -20.22 -0.36 -23.19 16 2 C 0.49 15.00 5.31 36.01 0.19 15.19 16 3 O -0.67 -22.40 17.34 -20.22 -0.35 -22.75 16 4 C 0.04 0.83 3.29 -68.14 -0.22 0.60 16 5 C -0.08 -1.57 6.38 -27.04 -0.17 -1.75 16 6 C -0.01 -0.24 7.27 -80.12 -0.58 -0.82 16 7 C 0.62 8.74 7.77 -13.03 -0.10 8.64 16 8 O -0.50 -8.31 16.48 5.17 0.09 -8.22 16 9 N -0.70 -6.18 5.56 -55.24 -0.31 -6.49 16 10 C 0.10 0.73 6.43 -67.93 -0.44 0.29 16 11 H 0.19 1.74 7.40 -51.93 -0.38 1.35 16 12 C -0.16 -0.58 10.46 -26.73 -0.28 -0.85 16 13 C 0.29 2.03 9.70 -26.73 -0.26 1.77 16 14 H 0.19 0.52 8.14 -51.93 -0.42 0.09 16 15 O -0.72 -11.86 17.78 -57.73 -1.03 -12.88 16 16 O -0.68 -12.21 17.78 -57.73 -1.03 -13.23 16 17 N -0.17 -2.99 10.89 34.93 0.38 -2.61 16 18 N -0.41 -8.79 3.52 -52.29 -0.18 -8.97 16 19 C 0.24 4.79 6.40 -83.78 -0.54 4.26 16 20 C -0.15 -3.02 9.02 -39.37 -0.36 -3.37 16 21 C -0.08 -1.35 10.04 -39.61 -0.40 -1.75 16 22 C -0.17 -2.38 10.04 -39.54 -0.40 -2.78 16 23 C -0.09 -1.29 10.04 -39.61 -0.40 -1.69 16 24 C -0.17 -2.75 9.64 -39.36 -0.38 -3.13 16 25 H 0.09 1.94 8.14 -51.93 -0.42 1.52 16 26 H 0.10 2.19 7.72 -51.93 -0.40 1.79 16 27 H 0.10 1.62 8.14 -51.93 -0.42 1.20 16 28 H 0.42 2.72 8.45 -40.82 -0.34 2.38 16 29 H 0.15 0.02 8.14 -51.93 -0.42 -0.41 16 30 H 0.17 0.61 8.14 -51.93 -0.42 0.19 16 31 H 0.32 4.74 8.90 45.56 0.41 5.15 16 32 H 0.33 5.03 8.90 45.56 0.41 5.44 16 33 H 0.13 2.89 6.37 -52.49 -0.33 2.55 16 34 H 0.12 1.71 8.06 -52.49 -0.42 1.28 16 35 H 0.12 1.30 8.06 -52.49 -0.42 0.88 16 36 H 0.12 1.28 8.06 -52.49 -0.42 0.86 16 37 H 0.12 1.82 7.66 -52.49 -0.40 1.41 16 LS Contribution 339.45 15.07 5.12 5.12 Total: -1.00 -46.51 339.45 -6.44 -52.95 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 114.425 kcal (2) G-P(sol) polarization free energy of solvation -46.510 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 67.914 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.445 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.955 kcal (6) G-S(sol) free energy of system = (1) + (5) 61.470 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 REAL300009850879.mol2 38 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6823 C 1.219164 1 0.000000 0 0.000000 0 1 0 0 0.4946 O 1.219187 1 120.001589 1 0.000000 0 2 1 0 -0.6673 C 1.507004 1 120.001374 1 179.974377 1 2 1 3 0.0354 C 1.541344 1 110.584479 1 89.997821 1 4 2 1 -0.0787 C 1.512017 1 103.978140 1 118.546481 1 5 4 2 -0.0138 C 1.462942 1 125.279946 1 179.974377 1 6 5 4 0.6221 O 1.217207 1 119.997954 1 -0.025623 1 7 6 5 -0.5020 N 1.347694 1 120.002975 1 180.025623 1 7 6 5 -0.6956 C 1.464956 1 120.003603 1 180.025623 1 9 7 6 0.1004 H 1.090009 1 115.550588 1 9.271755 1 10 9 7 0.1869 C 1.530064 1 117.497556 1 -136.391628 1 10 9 7 -0.1641 C 1.529969 1 117.503648 1 154.985963 1 10 9 7 0.2940 H 1.090016 1 117.499103 1 -0.025623 1 13 10 9 0.1908 Xx 1.570011 1 117.500664 1 -145.017398 1 13 10 9 O 1.420042 1 119.997746 1 -120.015766 1 15 13 10 -0.7209 O 1.419960 1 120.001022 1 59.979185 1 15 13 10 -0.6846 N 1.294330 1 109.440800 1 0.229501 1 6 5 4 -0.1690 N 1.393389 1 113.992207 1 -0.389458 1 18 6 5 -0.4147 C 1.395993 1 125.542746 1 -179.849240 1 19 18 6 0.2375 C 1.389635 1 120.080614 1 180.025623 1 20 19 18 -0.1489 C 1.380873 1 119.916986 1 179.699124 1 21 20 19 -0.0823 C 1.382987 1 120.083299 1 0.571502 1 22 21 20 -0.1674 C 1.382998 1 120.157683 1 -0.276267 1 23 22 21 -0.0914 C 1.380922 1 120.080367 1 -0.025623 1 24 23 22 -0.1657 H 1.090023 1 110.639676 1 -32.880033 1 4 2 1 0.0889 H 1.089942 1 110.528759 1 -0.075434 1 5 4 2 0.0994 H 1.089982 1 110.645048 1 -122.774990 1 5 4 2 0.0955 H 0.970089 1 119.999837 1 -0.025623 1 9 7 6 0.4167 H 1.089902 1 117.500862 1 -0.025623 1 12 10 9 0.1545 H 1.090042 1 117.496229 1 145.022124 1 12 10 9 0.1677 H 0.966962 1 114.003576 1 180.025623 1 16 15 13 0.3248 H 0.967032 1 113.997748 1 180.025623 1 17 15 13 0.3284 H 1.080016 1 120.042779 1 -0.025623 1 21 20 19 0.1269 H 1.080014 1 119.959865 1 -179.705440 1 22 21 20 0.1231 H 1.079963 1 119.923965 1 179.746220 1 23 22 21 0.1172 H 1.079934 1 119.963235 1 180.025623 1 24 23 22 0.1199 H 1.079995 1 120.042183 1 179.974377 1 25 24 23 0.1241 0 0.000000 0 0.000000 0 0.000000 0 0 0 0