Wall clock time and date at job start Mon Jan 13 2020 21:56:03 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 REAL300009850708.mol2 45 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 19 N O 6 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = -55.751156 kcal Electronic energy + Delta-G solvation = -30388.249999 eV Core-core repulsion = 25698.901930 eV Total energy + Delta-G solvation = -4689.348069 eV Dipole moment from CM2 point charges = 34.25992 debye Charge on system = -1 No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 345.149 amu Computer time = 4.68 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 -25.25 16.88 -20.23 -0.34 -25.59 16 2 C 0.49 16.61 8.05 36.00 0.29 16.90 16 3 O -0.71 -26.56 18.00 -20.23 -0.36 -26.92 16 4 C -0.18 -4.71 5.72 -27.88 -0.16 -4.87 16 5 C -0.09 -1.83 4.13 -26.73 -0.11 -1.94 16 6 C 0.07 1.17 3.25 -25.95 -0.08 1.08 16 7 C -0.14 -1.74 6.22 -25.17 -0.16 -1.89 16 8 C -0.15 -1.23 3.52 -90.20 -0.32 -1.55 16 9 C 0.53 4.22 6.74 -10.99 -0.07 4.15 16 10 O -0.50 -5.75 12.95 5.56 0.07 -5.68 16 11 N -0.68 -3.09 5.31 -9.88 -0.05 -3.15 16 12 C 0.19 0.96 6.25 -83.75 -0.52 0.44 16 13 C -0.14 -0.47 9.69 -38.96 -0.38 -0.85 16 14 C -0.03 -0.12 5.74 -106.77 -0.61 -0.73 16 15 C -0.06 -0.14 9.73 -39.52 -0.38 -0.53 16 16 C -0.11 -0.54 9.65 -39.64 -0.38 -0.93 16 17 C 0.32 2.56 9.78 -38.67 -0.38 2.18 16 18 O -0.68 -9.98 17.19 -57.73 -0.99 -10.97 16 19 O -0.68 -9.80 17.20 -57.73 -0.99 -10.80 16 20 C -0.08 -0.49 9.49 -38.78 -0.37 -0.86 16 21 C -0.04 -0.19 5.74 -106.82 -0.61 -0.80 16 22 C -0.07 -0.35 9.74 -39.48 -0.38 -0.73 16 23 C -0.10 -0.60 8.55 -39.76 -0.34 -0.94 16 24 C 0.06 0.51 7.17 37.94 0.27 0.78 16 25 O -0.36 -5.48 11.13 -35.23 -0.39 -5.87 16 26 H 0.05 1.32 8.14 -51.93 -0.42 0.90 16 27 H 0.06 1.57 8.01 -51.93 -0.42 1.16 16 28 H 0.07 1.58 8.10 -51.93 -0.42 1.16 16 29 H 0.08 1.64 8.10 -51.93 -0.42 1.22 16 30 H 0.07 1.07 8.14 -51.93 -0.42 0.64 16 31 H 0.09 1.07 7.87 -51.93 -0.41 0.66 16 32 H 0.10 1.26 6.50 -51.93 -0.34 0.92 16 33 H 0.12 0.71 8.14 -51.93 -0.42 0.29 16 34 H 0.42 0.55 8.81 -40.82 -0.36 0.19 16 35 H 0.15 0.07 8.06 -52.49 -0.42 -0.35 16 36 H 0.17 -0.15 8.06 -52.49 -0.42 -0.57 16 37 H 0.17 0.80 7.73 -52.48 -0.41 0.39 16 38 H 0.33 4.00 8.90 45.56 0.41 4.40 16 39 H 0.33 3.93 8.90 45.56 0.41 4.34 16 40 H 0.18 1.04 7.73 -52.49 -0.41 0.64 16 41 H 0.15 0.44 8.06 -52.49 -0.42 0.02 16 42 H 0.15 1.07 6.40 -52.49 -0.34 0.73 16 43 H 0.06 0.51 7.86 -51.93 -0.41 0.11 16 44 H 0.10 0.59 8.14 -51.93 -0.42 0.17 16 LS Contribution 379.45 15.07 5.72 5.72 Total: -1.00 -49.23 379.45 -8.12 -57.35 The number of atoms in the molecule is 44 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 1.598 kcal (2) G-P(sol) polarization free energy of solvation -49.232 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -47.634 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.117 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.349 kcal (6) G-S(sol) free energy of system = (1) + (5) -55.751 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 REAL300009850708.mol2 45 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.7008 C 1.219290 1 0.000000 0 0.000000 0 1 0 0 0.4885 O 1.219231 1 119.996657 1 0.000000 0 2 1 0 -0.7075 C 1.506964 1 119.997724 1 179.974377 1 2 1 3 -0.1817 C 1.530018 1 109.473497 1 0.025623 1 4 2 1 -0.0864 C 1.530046 1 109.469609 1 179.974377 1 5 4 2 0.0733 C 1.544788 1 110.371244 1 175.000604 1 6 5 4 -0.1417 C 1.545032 1 104.064977 1 142.811211 1 7 6 5 -0.1460 C 1.507021 1 110.513041 1 118.642013 1 8 7 6 0.5270 O 1.212771 1 119.995895 1 0.025623 1 9 8 7 -0.5030 N 1.347748 1 119.996638 1 179.974377 1 9 8 7 -0.6765 C 1.396808 1 119.995320 1 -174.904885 1 11 9 8 0.1866 C 1.378428 1 119.646722 1 -146.433930 1 12 11 9 -0.1431 C 1.402857 1 119.560384 1 179.777527 1 13 12 11 -0.0299 C 1.407726 1 120.966868 1 -179.797628 1 14 13 12 -0.0575 C 1.357237 1 119.992534 1 -179.745820 1 15 14 13 -0.1104 C 1.404615 1 120.846051 1 0.045754 1 16 15 14 0.3174 Xx 1.570060 1 119.721570 1 179.974377 1 17 16 15 O 1.419925 1 120.001777 1 179.974377 1 18 17 16 -0.6783 O 1.420042 1 119.995517 1 -0.025623 1 18 17 16 -0.6767 C 1.384359 1 120.564584 1 -0.026792 1 17 16 15 -0.0798 C 1.401791 1 119.497237 1 0.025623 1 21 17 16 -0.0379 C 1.407539 1 120.989536 1 179.974377 1 22 21 17 -0.0715 C 1.358669 1 119.907343 1 180.025623 1 23 22 21 -0.0996 C 1.544820 1 104.061874 1 0.025623 1 8 7 6 0.0553 O 1.444246 1 110.372117 1 -69.617945 1 6 5 4 -0.3556 H 1.090047 1 109.471119 1 -120.000181 1 4 2 1 0.0540 H 1.090041 1 109.466999 1 120.001953 1 4 2 1 0.0620 H 1.089971 1 109.467112 1 60.000066 1 5 4 2 0.0702 H 1.089931 1 109.468988 1 -60.003038 1 5 4 2 0.0757 H 1.090035 1 110.418765 1 52.690771 1 6 5 4 0.0677 H 1.089939 1 110.510570 1 24.162060 1 7 6 5 0.0879 H 1.090060 1 110.627150 1 -98.486417 1 7 6 5 0.0990 H 1.089973 1 110.515540 1 -118.778474 1 8 7 6 0.1167 H 0.969983 1 120.002655 1 5.378318 1 11 9 8 0.4176 H 1.079943 1 120.216897 1 0.025623 1 13 12 11 0.1458 H 1.080016 1 119.999505 1 0.299224 1 15 14 13 0.1704 H 1.080097 1 119.574404 1 180.025623 1 16 15 14 0.1723 H 0.967038 1 114.001526 1 179.974377 1 19 18 17 0.3329 H 0.967006 1 113.997553 1 179.974377 1 20 18 17 0.3324 H 1.079988 1 120.253639 1 179.974377 1 21 17 16 0.1771 H 1.080020 1 120.047246 1 0.045148 1 23 22 21 0.1472 H 1.080003 1 119.560024 1 179.974377 1 24 23 22 0.1500 H 1.089994 1 110.377534 1 94.852122 1 25 8 7 0.0594 H 1.090054 1 110.375778 1 -142.808358 1 25 8 7 0.0974 0 0.000000 0 0.000000 0 0.000000 0 0 0 0