Wall clock time and date at job start Mon Jan 13 2020 18:09:34 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 REAL300019692507.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 17 N 5 O 3 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 171.564248 kcal Electronic energy + Delta-G solvation = -30098.822014 eV Core-core repulsion = 25573.457973 eV Total energy + Delta-G solvation = -4525.364041 eV Dipole moment from CM2 point charges = 36.34384 debye Charge on system = -1 No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 351.147 amu Computer time = 11.26 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 -0.54 -7.98 15.98 5.56 0.09 -7.90 16 2 C 0.52 5.73 7.83 -10.99 -0.09 5.64 16 3 C -0.14 -1.06 5.68 -27.88 -0.16 -1.22 16 4 C -0.07 -0.52 4.62 -27.88 -0.13 -0.65 16 5 C -0.08 -0.47 5.16 -104.37 -0.54 -1.01 16 6 C -0.08 -0.22 9.68 -39.59 -0.38 -0.61 16 7 C -0.10 -0.14 10.04 -39.47 -0.40 -0.54 16 8 C -0.10 -0.27 10.04 -39.60 -0.40 -0.67 16 9 C -0.08 -0.49 6.31 -104.36 -0.66 -1.15 16 10 C 0.26 2.19 9.97 -38.85 -0.39 1.80 16 11 O -0.54 -7.60 17.75 -56.57 -1.00 -8.60 16 12 O -0.46 -6.50 15.05 -56.57 -0.85 -7.35 16 13 C 0.09 0.77 7.74 35.92 0.28 1.05 16 14 N -0.72 -7.62 5.55 -61.47 -0.34 -7.96 16 15 C 0.17 2.02 5.79 -5.19 -0.03 1.99 16 16 C -0.14 -1.89 5.25 -104.57 -0.55 -2.44 16 17 C -0.10 -1.53 9.68 -39.63 -0.38 -1.91 16 18 C -0.11 -2.05 9.70 -39.27 -0.38 -2.43 16 19 C 0.06 1.32 5.88 -104.89 -0.62 0.71 16 20 C 0.07 2.09 7.93 -156.43 -1.24 0.85 16 21 N -0.37 -11.02 12.15 32.14 0.39 -10.63 16 22 N -0.19 -5.97 13.46 60.35 0.81 -5.16 16 23 N -0.19 -5.97 13.46 60.35 0.81 -5.16 16 24 N -0.37 -11.06 12.15 32.14 0.39 -10.66 16 25 C -0.11 -2.02 9.70 -39.26 -0.38 -2.41 16 26 C -0.10 -1.49 9.68 -39.63 -0.38 -1.88 16 27 H 0.10 0.85 8.14 -51.93 -0.42 0.43 16 28 H 0.10 0.48 8.14 -51.93 -0.42 0.06 16 29 H 0.09 0.61 8.01 -51.93 -0.42 0.19 16 30 H 0.10 1.08 7.30 -51.93 -0.38 0.70 16 31 H 0.16 0.03 8.06 -52.49 -0.42 -0.39 16 32 H 0.15 -0.22 8.06 -52.48 -0.42 -0.64 16 33 H 0.16 -0.03 8.06 -52.48 -0.42 -0.45 16 34 H 0.36 4.14 9.30 45.56 0.42 4.56 16 35 H 0.07 0.49 8.14 -51.93 -0.42 0.07 16 36 H 0.07 0.48 8.14 -51.93 -0.42 0.05 16 37 H 0.40 3.66 8.46 -40.82 -0.35 3.31 16 38 H 0.07 0.87 8.08 -51.93 -0.42 0.45 16 39 H 0.07 0.91 8.08 -51.93 -0.42 0.49 16 40 H 0.12 1.56 8.06 -52.49 -0.42 1.14 16 41 H 0.13 2.58 7.89 -52.48 -0.41 2.16 16 42 H 0.13 2.51 7.88 -52.49 -0.41 2.10 16 43 H 0.12 1.45 8.06 -52.48 -0.42 1.02 16 LS Contribution 384.10 15.07 5.79 5.79 Total: -1.00 -40.29 384.10 -6.93 -47.22 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 218.780 kcal (2) G-P(sol) polarization free energy of solvation -40.290 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 178.490 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.926 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.216 kcal (6) G-S(sol) free energy of system = (1) + (5) 171.564 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 REAL300019692507.mol2 44 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5440 C 1.212816 1 0.000000 0 0.000000 0 1 0 0 0.5158 C 1.507014 1 119.994619 1 0.000000 0 2 1 0 -0.1373 C 1.530004 1 109.474216 1 0.025623 1 3 2 1 -0.0677 C 1.507014 1 109.474216 1 179.974377 1 4 3 2 -0.0787 C 1.380577 1 120.143822 1 -95.016475 1 5 4 3 -0.0849 C 1.383958 1 120.055448 1 180.025623 1 6 5 4 -0.0968 C 1.383692 1 120.381231 1 0.025623 1 7 6 5 -0.1035 C 1.380421 1 120.047111 1 -0.069840 1 8 7 6 -0.0772 C 1.390912 1 120.141808 1 84.998483 1 5 4 3 0.2570 Xx 1.570306 1 132.974090 1 -0.034670 1 10 5 4 O 1.420006 1 126.475733 1 -0.025623 1 11 10 5 -0.5395 O 1.421023 1 107.039870 1 180.025623 1 11 10 5 -0.4599 C 1.426586 1 108.789405 1 -0.025623 1 13 11 10 0.0902 N 1.347684 1 120.004609 1 180.025623 1 2 1 3 -0.7229 C 1.465015 1 119.997371 1 0.025623 1 15 2 1 0.1683 C 1.507069 1 109.470039 1 179.974377 1 16 15 2 -0.1360 C 1.383079 1 119.880541 1 -90.277210 1 17 16 15 -0.0999 C 1.380292 1 120.116841 1 179.724462 1 18 17 16 -0.1066 C 1.392886 1 119.881457 1 0.525269 1 19 18 17 0.0595 C 1.484783 1 120.119307 1 179.767074 1 20 19 18 0.0746 N 1.328558 1 126.662479 1 179.664274 1 21 20 19 -0.3690 N 1.289277 1 107.555852 1 179.875805 1 22 21 20 -0.1899 N 1.287398 1 109.105634 1 0.400513 1 23 22 21 -0.1897 N 1.289317 1 109.105050 1 -0.250575 1 24 23 22 -0.3685 C 1.392988 1 119.767280 1 -0.245933 1 20 19 18 -0.1072 C 1.380263 1 119.877712 1 -0.025623 1 26 20 19 -0.1007 H 1.089982 1 109.470414 1 -119.996221 1 3 2 1 0.1009 H 1.090010 1 109.474114 1 120.004358 1 3 2 1 0.0970 H 1.089982 1 109.467493 1 60.001436 1 4 3 2 0.0946 H 1.090010 1 109.471381 1 -59.994523 1 4 3 2 0.1008 H 1.080021 1 119.974633 1 0.038783 1 6 5 4 0.1637 H 1.080042 1 119.811698 1 179.974377 1 7 6 5 0.1527 H 1.080046 1 119.964722 1 179.974377 1 8 7 6 0.1607 H 0.967042 1 113.997321 1 180.025623 1 12 11 10 0.3553 H 1.090017 1 109.503286 1 119.987323 1 14 13 11 0.0698 H 1.089997 1 109.504805 1 -119.938058 1 14 13 11 0.0688 H 0.969970 1 120.005028 1 179.974377 1 15 2 1 0.4037 H 1.089982 1 109.471832 1 -60.004928 1 16 15 2 0.0735 H 1.089960 1 109.474004 1 60.000863 1 16 15 2 0.0731 H 1.079979 1 119.945100 1 0.025623 1 18 17 16 0.1198 H 1.080056 1 120.062593 1 -179.721129 1 19 18 17 0.1304 H 1.080012 1 120.061466 1 179.974377 1 26 20 19 0.1302 H 1.080083 1 119.938061 1 180.025623 1 27 26 20 0.1194 0 0.000000 0 0.000000 0 0.000000 0 0 0 0