Wall clock time and date at job start Fri Jan 17 2020 00:11:41 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 REAL300018443956.mol2 46 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 24 N O 4 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 114.179974 kcal Electronic energy + Delta-G solvation = -24664.941548 eV Core-core repulsion = 20808.500215 eV Total energy + Delta-G solvation = -3856.441333 eV Dipole moment from CM2 point charges = 25.55452 debye No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 294.189 amu Computer time = 0.87 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 -0.70 -13.33 14.67 -20.23 -0.30 -13.63 16 2 C 0.52 9.45 6.84 36.00 0.25 9.70 16 3 O -0.68 -15.68 16.16 -20.23 -0.33 -16.00 16 4 C -0.15 -1.63 1.00 -154.85 -0.15 -1.78 16 5 C -0.07 -0.34 4.50 -26.74 -0.12 -0.46 16 6 C -0.13 0.03 4.79 -26.74 -0.13 -0.10 16 7 C -0.14 1.51 5.44 -26.73 -0.15 1.36 16 8 C -0.01 0.18 5.37 -3.82 -0.02 0.16 16 9 N -0.51 11.90 1.74 -115.06 -0.20 11.70 16 10 H 0.43 -10.75 8.66 -39.29 -0.34 -11.09 16 11 H 0.43 -10.58 8.66 -39.29 -0.34 -10.92 16 12 C 0.05 -1.03 5.50 -4.98 -0.03 -1.06 16 13 C -0.16 2.96 5.36 -104.52 -0.56 2.40 16 14 C -0.05 0.87 9.68 -39.63 -0.38 0.48 16 15 C -0.11 1.20 9.75 -39.25 -0.38 0.82 16 16 C 0.32 -2.47 9.80 -38.72 -0.38 -2.85 16 17 O -0.64 -1.11 17.25 -57.73 -1.00 -2.11 16 18 O -0.64 -1.07 17.25 -57.73 -1.00 -2.07 16 19 C -0.11 1.18 9.75 -39.25 -0.38 0.79 16 20 C -0.05 0.84 9.68 -39.63 -0.38 0.45 16 21 C -0.12 -1.09 7.06 -25.92 -0.18 -1.27 16 22 C -0.13 -1.38 7.64 -25.92 -0.20 -1.58 16 23 C -0.12 -1.25 7.22 -25.91 -0.19 -1.44 16 24 H 0.06 0.30 8.14 -51.93 -0.42 -0.12 16 25 H 0.04 0.08 7.94 -51.93 -0.41 -0.33 16 26 H 0.06 -0.01 8.14 -51.93 -0.42 -0.43 16 27 H 0.12 0.58 5.28 -51.93 -0.27 0.31 16 28 H 0.08 -0.88 8.14 -51.93 -0.42 -1.30 16 29 H 0.07 -0.90 8.14 -51.93 -0.42 -1.33 16 30 H 0.14 -2.28 8.14 -51.93 -0.42 -2.70 16 31 H 0.13 -2.37 8.14 -51.93 -0.42 -2.80 16 32 H 0.15 -3.42 8.08 -51.93 -0.42 -3.84 16 33 H 0.15 -3.45 8.08 -51.93 -0.42 -3.87 16 34 H 0.17 -3.34 8.06 -52.49 -0.42 -3.76 16 35 H 0.18 -1.78 7.77 -52.48 -0.41 -2.19 16 36 H 0.35 -0.12 8.90 45.56 0.41 0.28 16 37 H 0.35 -0.13 8.90 45.56 0.41 0.27 16 38 H 0.18 -1.74 7.77 -52.49 -0.41 -2.15 16 39 H 0.17 -3.27 8.06 -52.49 -0.42 -3.69 16 40 H 0.06 0.35 7.96 -51.93 -0.41 -0.06 16 41 H 0.06 0.66 8.10 -51.93 -0.42 0.24 16 42 H 0.10 1.33 7.03 -51.93 -0.37 0.96 16 43 H 0.05 0.39 8.14 -51.93 -0.42 -0.03 16 44 H 0.06 0.74 8.09 -51.93 -0.42 0.32 16 45 H 0.07 0.46 8.10 -51.93 -0.42 0.04 16 LS Contribution 368.89 15.07 5.56 5.56 Total: 0.00 -50.39 368.89 -8.70 -59.09 The number of atoms in the molecule is 45 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 173.270 kcal (2) G-P(sol) polarization free energy of solvation -50.386 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 122.884 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.704 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -59.090 kcal (6) G-S(sol) free energy of system = (1) + (5) 114.180 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 REAL300018443956.mol2 46 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6964 C 1.219265 1 0.000000 0 0.000000 0 1 0 0 0.5162 O 1.219260 1 119.994600 1 0.000000 0 2 1 0 -0.6812 C 1.506934 1 120.001030 1 180.025623 1 2 1 3 -0.1494 C 1.529974 1 112.849938 1 9.668815 1 4 2 1 -0.0742 C 1.529921 1 109.474820 1 48.803707 1 5 4 2 -0.1339 C 1.529974 1 109.474820 1 179.974377 1 6 5 4 -0.1436 C 1.530003 1 109.470601 1 180.025623 1 7 6 5 -0.0102 N 1.469011 1 109.467691 1 180.025623 1 8 7 6 -0.5102 H 1.009016 1 109.471233 1 -60.006962 1 9 8 7 0.4262 H 1.009009 1 109.476282 1 59.998436 1 9 8 7 0.4285 C 1.468989 1 109.469634 1 179.974377 1 9 8 7 0.0458 C 1.507029 1 109.471066 1 179.974377 1 12 9 8 -0.1578 C 1.383729 1 119.877211 1 -90.277652 1 13 12 9 -0.0521 C 1.379737 1 120.117940 1 179.765594 1 14 13 12 -0.1069 C 1.393913 1 119.879890 1 0.532373 1 15 14 13 0.3241 Xx 1.570003 1 120.122991 1 179.701577 1 16 15 14 O 1.419936 1 120.001270 1 180.025623 1 17 16 15 -0.6375 O 1.419999 1 119.999014 1 0.025623 1 17 16 15 -0.6397 C 1.393938 1 119.753736 1 -0.273150 1 16 15 14 -0.1062 C 1.379740 1 119.877392 1 -0.025623 1 20 16 15 -0.0511 C 1.537805 1 113.689381 1 140.938294 1 4 2 1 -0.1190 C 1.537813 1 87.085959 1 89.126966 1 22 4 2 -0.1322 C 1.537872 1 87.079911 1 25.431455 1 23 22 4 -0.1223 H 1.090017 1 109.471532 1 -71.198458 1 5 4 2 0.0563 H 1.090012 1 109.468318 1 168.803450 1 5 4 2 0.0408 H 1.090017 1 109.471033 1 59.997529 1 6 5 4 0.0556 H 1.089978 1 109.468623 1 -59.994350 1 6 5 4 0.1240 H 1.090017 1 109.471532 1 59.997835 1 7 6 5 0.0828 H 1.090012 1 109.468318 1 -60.000256 1 7 6 5 0.0742 H 1.090012 1 109.471936 1 -60.003497 1 8 7 6 0.1376 H 1.089917 1 109.473991 1 59.998228 1 8 7 6 0.1319 H 1.090012 1 109.473539 1 -60.002583 1 12 9 8 0.1486 H 1.090017 1 109.470433 1 59.998032 1 12 9 8 0.1470 H 1.079963 1 119.938071 1 0.026416 1 14 13 12 0.1703 H 1.080037 1 120.058393 1 -179.758340 1 15 14 13 0.1794 H 0.966928 1 114.002036 1 180.025623 1 18 17 16 0.3457 H 0.966984 1 113.998003 1 180.025623 1 19 17 16 0.3454 H 1.079935 1 120.056125 1 180.025623 1 20 16 15 0.1798 H 1.079991 1 119.933801 1 179.974377 1 21 20 16 0.1716 H 1.090067 1 113.614627 1 -156.324664 1 22 4 2 0.0611 H 1.090013 1 113.615392 1 -25.422431 1 22 4 2 0.0604 H 1.090022 1 113.610400 1 -89.111712 1 23 22 4 0.0958 H 1.089914 1 113.696259 1 139.992795 1 23 22 4 0.0502 H 1.089942 1 113.612539 1 -139.976593 1 24 23 22 0.0597 H 1.089946 1 113.690007 1 89.129545 1 24 23 22 0.0651 0 0.000000 0 0.000000 0 0.000000 0 0 0 0