Wall clock time and date at job start Mon Jan 13 2020 18:39:36 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 REAL300019736545.mol2 43 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 15 H 19 N 5 O 3 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 136.468446 kcal Electronic energy + Delta-G solvation = -28059.415041 eV Core-core repulsion = 23889.896075 eV Total energy + Delta-G solvation = -4169.518967 eV Dipole moment from CM2 point charges = 23.59810 debye Charge on system = -1 No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 317.163 amu Computer time = 4.36 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 C -0.15 -1.79 9.91 37.16 0.37 -1.42 16 2 C -0.12 -1.72 5.82 -26.73 -0.16 -1.87 16 3 C -0.12 -2.04 4.74 -26.73 -0.13 -2.17 16 4 C 0.26 5.67 2.51 -69.09 -0.17 5.49 16 5 N -0.71 -13.04 4.52 -54.93 -0.25 -13.29 16 6 C 0.52 9.75 7.79 -10.98 -0.09 9.66 16 7 O -0.54 -12.58 15.64 5.56 0.09 -12.50 16 8 C -0.13 -1.81 5.68 -27.88 -0.16 -1.97 16 9 C -0.07 -0.90 4.62 -27.88 -0.13 -1.03 16 10 C -0.07 -0.73 5.16 -104.37 -0.54 -1.27 16 11 C -0.08 -0.55 9.69 -39.59 -0.38 -0.93 16 12 C -0.10 -0.43 10.04 -39.48 -0.40 -0.83 16 13 C -0.11 -0.54 10.04 -39.63 -0.40 -0.93 16 14 C -0.08 -0.69 6.31 -104.35 -0.66 -1.35 16 15 C 0.26 2.99 9.97 -38.81 -0.39 2.60 16 16 O -0.53 -8.86 17.74 -56.57 -1.00 -9.86 16 17 O -0.47 -7.61 15.05 -56.57 -0.85 -8.46 16 18 C 0.09 0.99 7.74 35.92 0.28 1.27 16 19 C 0.05 1.32 7.16 -156.72 -1.12 0.20 16 20 N -0.38 -11.35 12.43 32.43 0.40 -10.95 16 21 N -0.20 -6.49 13.47 60.35 0.81 -5.67 16 22 N -0.20 -6.52 13.47 60.35 0.81 -5.71 16 23 N -0.38 -11.94 12.43 32.43 0.40 -11.54 16 24 H 0.05 0.64 8.14 -51.93 -0.42 0.22 16 25 H 0.05 0.54 8.14 -51.93 -0.42 0.12 16 26 H 0.05 0.61 8.14 -51.93 -0.42 0.19 16 27 H 0.06 0.89 8.14 -51.93 -0.42 0.47 16 28 H 0.06 0.82 7.75 -51.93 -0.40 0.41 16 29 H 0.08 1.42 8.14 -51.93 -0.42 1.00 16 30 H 0.07 1.23 8.14 -51.93 -0.42 0.81 16 31 H 0.09 2.14 7.58 -51.93 -0.39 1.75 16 32 H 0.40 6.06 8.60 -40.82 -0.35 5.71 16 33 H 0.09 1.09 8.14 -51.93 -0.42 0.67 16 34 H 0.10 1.22 8.14 -51.93 -0.42 0.80 16 35 H 0.10 1.56 7.29 -51.93 -0.38 1.18 16 36 H 0.10 1.24 8.01 -51.93 -0.42 0.82 16 37 H 0.16 0.82 8.06 -52.49 -0.42 0.40 16 38 H 0.15 0.22 8.06 -52.49 -0.42 -0.20 16 39 H 0.16 0.31 8.06 -52.49 -0.42 -0.11 16 40 H 0.35 4.84 9.30 45.56 0.42 5.26 16 41 H 0.07 0.59 8.14 -51.93 -0.42 0.16 16 42 H 0.07 0.58 8.14 -51.93 -0.42 0.16 16 LS Contribution 366.05 15.07 5.52 5.52 Total: -1.00 -42.03 366.05 -5.15 -47.18 The number of atoms in the molecule is 42 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 183.652 kcal (2) G-P(sol) polarization free energy of solvation -42.035 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 141.617 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.148 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.183 kcal (6) G-S(sol) free energy of system = (1) + (5) 136.468 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 REAL300019736545.mol2 43 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1500 C 1.529974 1 0.000000 0 0.000000 0 1 0 0 -0.1226 C 1.530064 1 109.471270 1 0.000000 0 2 1 0 -0.1156 C 1.529974 1 109.471270 1 180.025623 1 3 2 1 0.2616 N 1.464996 1 109.471705 1 -65.003122 1 4 3 2 -0.7079 C 1.347805 1 120.001864 1 155.001452 1 5 4 3 0.5160 O 1.212764 1 119.998138 1 -0.025623 1 6 5 4 -0.5360 C 1.506983 1 120.000185 1 180.025623 1 6 5 4 -0.1335 C 1.529999 1 109.471338 1 179.974377 1 8 6 5 -0.0694 C 1.506983 1 109.471338 1 180.025623 1 9 8 6 -0.0737 C 1.380622 1 120.143180 1 -94.999343 1 10 9 8 -0.0834 C 1.383962 1 120.059048 1 179.974377 1 11 10 9 -0.0961 C 1.383638 1 120.380183 1 -0.025623 1 12 11 10 -0.1059 C 1.379847 1 120.072611 1 -0.025623 1 13 12 11 -0.0788 C 1.390926 1 120.144293 1 84.724513 1 10 9 8 0.2612 Xx 1.570195 1 132.972076 1 0.591361 1 15 10 9 O 1.420026 1 126.477778 1 -0.596308 1 16 15 10 -0.5339 O 1.421073 1 107.041618 1 179.598926 1 16 15 10 -0.4725 C 1.426518 1 108.787142 1 -0.192294 1 18 16 15 0.0935 C 1.506957 1 109.472676 1 174.995058 1 4 3 2 0.0473 N 1.321106 1 126.530195 1 74.684915 1 20 4 3 -0.3827 N 1.289459 1 107.637783 1 179.871393 1 21 20 4 -0.2021 N 1.287777 1 108.896206 1 0.400700 1 22 21 20 -0.1993 N 1.289482 1 108.890578 1 -0.254071 1 23 22 21 -0.3794 H 1.090012 1 109.468318 1 60.003213 1 1 2 3 0.0529 H 1.090017 1 109.471532 1 180.025623 1 1 2 3 0.0504 H 1.089964 1 109.469524 1 -59.996980 1 1 2 3 0.0526 H 1.090012 1 109.475019 1 -119.998430 1 2 1 3 0.0615 H 1.090012 1 109.472892 1 119.999535 1 2 1 3 0.0612 H 1.090012 1 109.470024 1 -60.004257 1 3 2 1 0.0753 H 1.089931 1 109.469551 1 60.000114 1 3 2 1 0.0697 H 1.090056 1 109.475002 1 54.996352 1 4 3 2 0.0925 H 0.970003 1 119.999216 1 -24.995914 1 5 4 3 0.3968 H 1.089950 1 109.471287 1 -59.999684 1 8 6 5 0.0945 H 1.089988 1 109.469629 1 60.000104 1 8 6 5 0.0965 H 1.090017 1 109.471712 1 -60.002973 1 9 8 6 0.1007 H 1.089995 1 109.468455 1 59.997183 1 9 8 6 0.0952 H 1.079991 1 119.974159 1 -0.025623 1 11 10 9 0.1650 H 1.080021 1 119.811110 1 180.025623 1 12 11 10 0.1525 H 1.079968 1 119.964004 1 180.025623 1 13 12 11 0.1599 H 0.967056 1 114.000027 1 -179.802543 1 17 16 15 0.3536 H 1.090047 1 109.508488 1 -119.981231 1 19 18 16 0.0664 H 1.090019 1 109.471020 1 119.964598 1 19 18 16 0.0662 0 0.000000 0 0.000000 0 0.000000 0 0 0 0