Wall clock time and date at job start Fri Jan 17 2020 01:16:58 CHARGE=0 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 REAL300018605230.mol2 44 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 18 H 20 N O 4 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 155.871300 kcal Electronic energy + Delta-G solvation = -28480.868350 eV Core-core repulsion = 24424.405565 eV Total energy + Delta-G solvation = -4056.462786 eV Dipole moment from CM2 point charges = 29.52115 debye No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.158 amu Computer time = 1.98 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 -16.00 17.99 -20.54 -0.37 -16.37 16 2 C 0.52 10.12 6.53 34.52 0.23 10.35 16 3 O -0.69 -14.01 16.56 -20.53 -0.34 -14.35 16 4 C -0.10 -1.38 5.72 -105.00 -0.60 -1.98 16 5 C -0.10 -1.14 9.78 -39.14 -0.38 -1.52 16 6 C -0.12 -0.92 10.03 -39.64 -0.40 -1.32 16 7 C -0.13 -0.69 10.04 -39.48 -0.40 -1.09 16 8 C -0.13 -0.49 8.44 -39.65 -0.33 -0.82 16 9 C -0.07 -0.48 5.33 -104.19 -0.56 -1.03 16 10 C -0.07 -0.07 3.23 -90.82 -0.29 -0.37 16 11 H 0.12 0.62 5.60 -51.93 -0.29 0.33 16 12 C -0.14 0.70 7.02 -25.78 -0.18 0.51 16 13 C -0.01 0.12 3.85 -66.90 -0.26 -0.13 16 14 H 0.14 -2.08 8.06 -51.93 -0.42 -2.49 16 15 N -0.49 6.36 1.63 -107.13 -0.17 6.18 16 16 H 0.44 -4.12 6.07 -39.30 -0.24 -4.36 16 17 H 0.42 -7.09 8.70 -39.29 -0.34 -7.43 16 18 C 0.05 -0.66 4.59 -4.98 -0.02 -0.69 16 19 C -0.14 1.70 5.38 -104.29 -0.56 1.14 16 20 C -0.06 0.88 9.66 -39.63 -0.38 0.49 16 21 C -0.11 1.40 10.04 -39.49 -0.40 1.01 16 22 C -0.05 0.52 10.04 -39.63 -0.40 0.12 16 23 C -0.11 0.91 9.75 -39.25 -0.38 0.52 16 24 C 0.30 -2.25 9.76 -38.72 -0.38 -2.62 16 25 O -0.71 2.23 9.70 -57.73 -0.56 1.67 16 26 O -0.58 -1.21 17.25 -57.73 -1.00 -2.21 16 27 C -0.13 0.67 7.31 -25.92 -0.19 0.48 16 28 H 0.12 1.49 8.06 -52.49 -0.42 1.07 16 29 H 0.12 0.61 8.06 -52.49 -0.42 0.19 16 30 H 0.12 0.27 8.06 -52.48 -0.42 -0.15 16 31 H 0.11 -0.07 6.73 -52.49 -0.35 -0.42 16 32 H 0.12 -0.60 6.59 -51.93 -0.34 -0.94 16 33 H 0.11 -0.49 4.75 -51.93 -0.25 -0.73 16 34 H 0.17 -1.84 5.75 -51.93 -0.30 -2.14 16 35 H 0.14 -2.43 7.97 -51.93 -0.41 -2.84 16 36 H 0.17 -2.95 8.03 -52.48 -0.42 -3.37 16 37 H 0.16 -2.38 8.06 -52.48 -0.42 -2.80 16 38 H 0.17 -2.20 8.06 -52.49 -0.42 -2.62 16 39 H 0.18 -1.24 7.77 -52.49 -0.41 -1.65 16 40 H 0.35 -0.47 8.50 45.56 0.39 -0.09 16 41 H 0.36 0.34 8.90 45.56 0.41 0.74 16 42 H 0.09 -0.50 8.14 -51.93 -0.42 -0.93 16 43 H 0.12 -0.63 7.39 -51.92 -0.38 -1.01 16 LS Contribution 348.90 15.07 5.26 5.26 Total: 0.00 -39.44 348.90 -8.97 -48.41 The number of atoms in the molecule is 43 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 204.285 kcal (2) G-P(sol) polarization free energy of solvation -39.443 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 164.842 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.971 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.414 kcal (6) G-S(sol) free energy of system = (1) + (5) 155.871 kcal FINAL GEOMETRY OBTAINED CHARGE CHARGE=0 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 REAL300018605230.mol2 44 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6756 C 1.222941 1 0.000000 0 0.000000 0 1 0 0 0.5236 O 1.222898 1 120.001910 1 0.000000 0 2 1 0 -0.6886 C 1.475382 1 119.996767 1 180.025623 1 2 1 3 -0.1047 C 1.397084 1 120.157781 1 55.718439 1 4 2 1 -0.0971 C 1.379465 1 119.834824 1 -179.723274 1 5 4 2 -0.1215 C 1.383579 1 120.157087 1 -0.275855 1 6 5 4 -0.1347 C 1.383983 1 120.324771 1 -0.025623 1 7 6 5 -0.1274 C 1.378992 1 120.161634 1 0.025623 1 8 7 6 -0.0710 C 1.507017 1 120.081526 1 180.025623 1 9 8 7 -0.0685 H 1.089988 1 112.846967 1 -173.796734 1 10 9 8 0.1219 C 1.540470 1 113.622092 1 -42.484879 1 10 9 8 -0.1396 C 1.537846 1 86.986165 1 139.978334 1 12 10 9 -0.0115 H 1.089979 1 113.611564 1 -140.018907 1 13 12 10 0.1449 N 1.468959 1 113.611425 1 89.159597 1 13 12 10 -0.4853 H 1.008922 1 109.476990 1 -34.137146 1 15 13 12 0.4399 H 1.009043 1 109.470805 1 -154.136461 1 15 13 12 0.4181 C 1.469011 1 109.470100 1 85.868317 1 15 13 12 0.0483 C 1.506980 1 109.473928 1 179.974377 1 18 15 13 -0.1414 C 1.379501 1 120.065283 1 -100.003295 1 19 18 15 -0.0625 C 1.383864 1 120.123982 1 179.974377 1 20 19 18 -0.1094 C 1.383473 1 120.249562 1 0.025623 1 21 20 19 -0.0468 C 1.380058 1 120.115861 1 -0.025623 1 22 21 20 -0.1105 C 1.393668 1 119.877708 1 -0.234373 1 23 22 21 0.3017 Xx 1.569957 1 120.123765 1 -179.769914 1 24 23 22 O 1.419994 1 120.005645 1 -179.725415 1 25 24 23 -0.7072 O 1.419980 1 119.998020 1 0.279348 1 25 24 23 -0.5764 C 1.537791 1 113.614677 1 55.013963 1 10 9 8 -0.1287 H 1.080005 1 120.082320 1 0.025623 1 5 4 2 0.1212 H 1.079988 1 119.918401 1 179.705345 1 6 5 4 0.1184 H 1.080075 1 119.836025 1 180.025623 1 7 6 5 0.1159 H 1.080023 1 119.922148 1 180.025623 1 8 7 6 0.1120 H 1.090040 1 113.611157 1 25.472817 1 12 10 9 0.1168 H 1.089989 1 113.699087 1 -105.504210 1 12 10 9 0.1115 H 1.090054 1 109.471325 1 -60.002151 1 18 15 13 0.1698 H 1.089966 1 109.473700 1 59.996931 1 18 15 13 0.1368 H 1.080055 1 119.937568 1 -0.025623 1 20 19 18 0.1709 H 1.080069 1 119.879539 1 179.974377 1 21 20 19 0.1636 H 1.079962 1 119.942997 1 179.974377 1 22 21 20 0.1716 H 1.079987 1 120.057543 1 180.025623 1 23 22 21 0.1793 H 0.966923 1 114.004906 1 179.974377 1 26 25 24 0.3516 H 0.967036 1 114.006302 1 179.974377 1 27 25 24 0.3585 H 1.089992 1 113.621895 1 105.467179 1 28 10 9 0.0922 H 1.090091 1 113.613127 1 -25.437093 1 28 10 9 0.1200 0 0.000000 0 0.000000 0 0.000000 0 0 0 0