Wall clock time and date at job start Fri Jan 17 2020 01:11:09 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 REAL300018579103.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 = 160.129386 kcal Electronic energy + Delta-G solvation = -28077.896761 eV Core-core repulsion = 24021.618619 eV Total energy + Delta-G solvation = -4056.278141 eV Dipole moment from CM2 point charges = 40.12859 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 = 2.19 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 -17.62 17.25 -20.54 -0.35 -17.97 16 2 C 0.51 11.65 8.01 34.52 0.28 11.92 16 3 O -0.68 -17.58 17.25 -20.53 -0.35 -17.93 16 4 C -0.11 -1.54 5.87 -105.00 -0.62 -2.16 16 5 C -0.08 -0.75 9.60 -39.15 -0.38 -1.13 16 6 C -0.12 -0.27 9.46 -39.65 -0.37 -0.64 16 7 C -0.10 0.15 5.13 -104.51 -0.54 -0.39 16 8 C -0.12 1.05 1.86 -155.66 -0.29 0.76 16 9 C 0.04 -0.58 5.29 -3.82 -0.02 -0.60 16 10 N -0.50 7.91 1.60 -115.06 -0.18 7.72 16 11 H 0.44 -5.54 7.09 -39.29 -0.28 -5.81 16 12 H 0.41 -7.97 8.07 -39.29 -0.32 -8.28 16 13 C 0.05 -0.74 4.63 -4.98 -0.02 -0.77 16 14 C -0.14 2.00 5.38 -104.29 -0.56 1.44 16 15 C -0.06 0.98 9.66 -39.63 -0.38 0.60 16 16 C -0.11 1.57 10.04 -39.48 -0.40 1.17 16 17 C -0.04 0.57 10.03 -39.63 -0.40 0.18 16 18 C -0.11 1.10 9.75 -39.25 -0.38 0.72 16 19 C 0.31 -2.90 9.76 -38.73 -0.38 -3.28 16 20 O -0.57 -0.12 17.25 -57.73 -1.00 -1.12 16 21 O -0.72 3.46 12.35 -57.73 -0.71 2.74 16 22 C -0.13 1.02 9.88 -26.73 -0.26 0.75 16 23 C -0.17 1.66 8.96 -26.73 -0.24 1.42 16 24 C -0.13 -0.21 9.20 -39.65 -0.36 -0.57 16 25 C -0.08 -0.74 9.60 -39.15 -0.38 -1.11 16 26 H 0.13 1.44 7.65 -52.49 -0.40 1.04 16 27 H 0.11 -0.09 8.06 -52.48 -0.42 -0.51 16 28 H 0.13 -2.19 7.90 -51.93 -0.41 -2.60 16 29 H 0.14 -1.66 7.91 -51.93 -0.41 -2.07 16 30 H 0.14 -2.77 7.97 -51.93 -0.41 -3.19 16 31 H 0.17 -2.21 5.77 -51.93 -0.30 -2.51 16 32 H 0.17 -3.32 8.04 -52.48 -0.42 -3.74 16 33 H 0.17 -2.69 8.06 -52.49 -0.42 -3.11 16 34 H 0.17 -2.51 8.06 -52.49 -0.42 -2.93 16 35 H 0.18 -1.58 7.77 -52.48 -0.41 -1.99 16 36 H 0.36 -0.34 8.90 45.56 0.41 0.07 16 37 H 0.35 -1.05 8.90 45.56 0.41 -0.64 16 38 H 0.11 -1.06 8.10 -51.93 -0.42 -1.48 16 39 H 0.11 -0.52 8.14 -51.93 -0.42 -0.95 16 40 H 0.11 -0.81 7.16 -51.93 -0.37 -1.18 16 41 H 0.10 -1.34 8.05 -51.93 -0.42 -1.76 16 42 H 0.11 -0.26 7.03 -52.48 -0.37 -0.63 16 43 H 0.13 1.37 7.65 -52.49 -0.40 0.97 16 LS Contribution 364.10 15.07 5.49 5.49 Total: 0.00 -45.04 364.10 -9.04 -54.08 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 214.205 kcal (2) G-P(sol) polarization free energy of solvation -45.036 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 169.169 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.040 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.076 kcal (6) G-S(sol) free energy of system = (1) + (5) 160.129 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 REAL300018579103.mol2 44 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6786 C 1.222992 1 0.000000 0 0.000000 0 1 0 0 0.5123 O 1.222886 1 119.998685 1 0.000000 0 2 1 0 -0.6796 C 1.475386 1 119.999314 1 179.974377 1 2 1 3 -0.1117 C 1.397183 1 120.159234 1 0.025623 1 4 2 1 -0.0808 C 1.379161 1 119.837815 1 180.025623 1 5 4 2 -0.1192 C 1.383839 1 120.161584 1 -0.028327 1 6 5 4 -0.1002 C 1.507022 1 119.842857 1 180.025623 1 7 6 5 -0.1227 C 1.530000 1 115.547824 1 -65.799971 1 8 7 6 0.0426 N 1.469015 1 109.465282 1 -78.572774 1 9 8 7 -0.4982 H 1.008999 1 109.473102 1 65.366770 1 10 9 8 0.4406 H 1.008951 1 109.474073 1 -54.643012 1 10 9 8 0.4142 C 1.469030 1 109.469446 1 -174.639396 1 10 9 8 0.0463 C 1.506974 1 109.472827 1 180.025623 1 13 10 9 -0.1418 C 1.379520 1 120.060167 1 -100.020457 1 14 13 10 -0.0616 C 1.383957 1 120.121871 1 180.025623 1 15 14 13 -0.1071 C 1.383506 1 120.245322 1 -0.299194 1 16 15 14 -0.0444 C 1.379953 1 120.114437 1 0.551147 1 17 16 15 -0.1096 C 1.393677 1 119.880775 1 -0.522974 1 18 17 16 0.3074 Xx 1.570059 1 120.120257 1 -179.772331 1 19 18 17 O 1.420037 1 119.998170 1 -0.025623 1 20 19 18 -0.5665 O 1.419932 1 119.998697 1 179.974377 1 20 19 18 -0.7243 C 1.530025 1 117.515592 1 79.893817 1 8 7 6 -0.1318 C 1.529951 1 117.501523 1 148.524353 1 8 7 6 -0.1734 C 1.383837 1 120.316129 1 0.279244 1 7 6 5 -0.1322 C 1.379146 1 120.163522 1 -0.508499 1 25 7 6 -0.0824 H 1.080000 1 120.080671 1 -0.025623 1 5 4 2 0.1314 H 1.080075 1 119.921303 1 179.974377 1 6 5 4 0.1145 H 1.089949 1 109.471842 1 161.432261 1 9 8 7 0.1275 H 1.089974 1 109.472447 1 41.423570 1 9 8 7 0.1390 H 1.090003 1 109.471915 1 60.002624 1 13 10 9 0.1384 H 1.089973 1 109.474897 1 -59.996689 1 13 10 9 0.1708 H 1.080071 1 119.940152 1 0.025623 1 15 14 13 0.1723 H 1.080008 1 119.878661 1 179.974377 1 16 15 14 0.1656 H 1.079932 1 119.940757 1 -179.696678 1 17 16 15 0.1739 H 1.080028 1 120.057668 1 179.746176 1 18 17 16 0.1809 H 0.967035 1 113.995184 1 179.974377 1 21 20 19 0.3610 H 0.967037 1 113.999765 1 179.974377 1 22 20 19 0.3502 H 1.090043 1 117.493323 1 -145.027402 1 23 8 7 0.1061 H 1.089991 1 117.502997 1 -0.025623 1 23 8 7 0.1132 H 1.090061 1 117.496822 1 -0.026171 1 24 8 7 0.1148 H 1.089947 1 117.501256 1 144.975524 1 24 8 7 0.0996 H 1.080082 1 119.914155 1 179.722948 1 25 7 6 0.1128 H 1.079974 1 120.084993 1 -179.729932 1 26 25 7 0.1306 0 0.000000 0 0.000000 0 0.000000 0 0 0 0