Wall clock time and date at job start Mon Jan 13 2020 18:37:00 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 REAL300020188367.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 16 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 = 148.331844 kcal Electronic energy + Delta-G solvation = -29673.232994 eV Core-core repulsion = 25376.002323 eV Total energy + Delta-G solvation = -4297.230672 eV Dipole moment from CM2 point charges = 32.71402 debye Charge on system = -1 No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 329.163 amu Computer time = 2.26 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 -0.55 -9.50 15.39 5.55 0.09 -9.41 16 2 C 0.52 7.41 7.70 -10.99 -0.08 7.32 16 3 C -0.14 -1.41 4.03 -27.89 -0.11 -1.52 16 4 C -0.07 -0.66 4.62 -27.88 -0.13 -0.79 16 5 C -0.08 -0.60 5.16 -104.37 -0.54 -1.14 16 6 C -0.09 -0.34 9.68 -39.59 -0.38 -0.73 16 7 C -0.10 -0.26 10.04 -39.48 -0.40 -0.66 16 8 C -0.11 -0.41 10.04 -39.63 -0.40 -0.81 16 9 C -0.08 -0.61 6.31 -104.36 -0.66 -1.27 16 10 C 0.25 2.63 9.97 -38.81 -0.39 2.24 16 11 O -0.53 -8.80 17.75 -56.57 -1.00 -9.80 16 12 O -0.46 -7.48 15.05 -56.57 -0.85 -8.33 16 13 C 0.09 0.94 7.74 35.91 0.28 1.22 16 14 N -0.61 -8.63 2.97 -172.76 -0.51 -9.14 16 15 C 0.11 1.73 6.43 -3.70 -0.02 1.70 16 16 C -0.12 -2.24 5.34 -26.61 -0.14 -2.39 16 17 C 0.03 0.67 2.62 -91.73 -0.24 0.43 16 18 C 0.06 1.64 6.87 -156.72 -1.08 0.57 16 19 N -0.38 -11.70 12.43 32.44 0.40 -11.29 16 20 N -0.20 -6.50 13.47 60.35 0.81 -5.69 16 21 N -0.20 -6.51 13.47 60.35 0.81 -5.70 16 22 N -0.39 -11.99 12.43 32.44 0.40 -11.58 16 23 C -0.12 -2.12 5.34 -26.61 -0.14 -2.26 16 24 C 0.11 1.37 6.34 -3.71 -0.02 1.34 16 25 H 0.10 0.68 7.94 -51.93 -0.41 0.27 16 26 H 0.10 1.19 7.69 -51.93 -0.40 0.79 16 27 H 0.10 1.31 7.30 -51.93 -0.38 0.93 16 28 H 0.09 0.77 8.01 -51.93 -0.42 0.35 16 29 H 0.16 0.23 8.06 -52.48 -0.42 -0.19 16 30 H 0.15 -0.06 8.06 -52.49 -0.42 -0.48 16 31 H 0.16 0.17 8.06 -52.49 -0.42 -0.26 16 32 H 0.36 5.20 9.30 45.56 0.42 5.62 16 33 H 0.07 0.57 8.14 -51.93 -0.42 0.15 16 34 H 0.07 0.60 8.14 -51.93 -0.42 0.18 16 35 H 0.09 1.42 7.00 -51.93 -0.36 1.06 16 36 H 0.07 0.89 8.14 -51.93 -0.42 0.46 16 37 H 0.07 1.54 8.14 -51.93 -0.42 1.12 16 38 H 0.07 1.36 8.14 -51.93 -0.42 0.94 16 39 H 0.07 1.44 8.14 -51.93 -0.42 1.02 16 40 H 0.07 1.27 8.14 -51.93 -0.42 0.85 16 41 H 0.07 1.48 8.14 -51.93 -0.42 1.05 16 42 H 0.08 0.83 5.93 -51.93 -0.31 0.53 16 43 H 0.07 0.78 8.14 -51.93 -0.42 0.35 16 LS Contribution 361.82 15.07 5.45 5.45 Total: -1.00 -41.72 361.82 -5.79 -47.50 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 195.837 kcal (2) G-P(sol) polarization free energy of solvation -41.719 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 154.117 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.785 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.505 kcal (6) G-S(sol) free energy of system = (1) + (5) 148.332 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 REAL300020188367.mol2 44 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5477 C 1.212842 1 0.000000 0 0.000000 0 1 0 0 0.5196 C 1.506993 1 119.998026 1 0.000000 0 2 1 0 -0.1358 C 1.529935 1 109.475374 1 0.025623 1 3 2 1 -0.0680 C 1.507057 1 109.471941 1 179.974377 1 4 3 2 -0.0779 C 1.380588 1 120.146732 1 -94.998995 1 5 4 3 -0.0864 C 1.383934 1 120.055938 1 179.974377 1 6 5 4 -0.0981 C 1.383613 1 120.383312 1 -0.025623 1 7 6 5 -0.1054 C 1.379754 1 120.074121 1 -0.025623 1 8 7 6 -0.0773 C 1.390938 1 120.141443 1 84.721726 1 5 4 3 0.2547 Xx 1.570356 1 132.970194 1 0.593297 1 10 5 4 O 1.419973 1 126.480018 1 -0.590684 1 11 10 5 -0.5258 O 1.421040 1 107.038790 1 179.591932 1 11 10 5 -0.4636 C 1.426651 1 108.787202 1 -0.186093 1 13 11 10 0.0912 N 1.347712 1 119.998471 1 180.025623 1 2 1 3 -0.6057 C 1.469310 1 120.630298 1 -0.025623 1 15 2 1 0.1138 C 1.532004 1 108.772787 1 126.373102 1 16 15 2 -0.1199 C 1.530391 1 109.311597 1 54.635739 1 17 16 15 0.0326 C 1.507012 1 109.457602 1 178.629754 1 18 17 16 0.0595 N 1.320983 1 126.539640 1 59.715864 1 19 18 17 -0.3844 N 1.289376 1 107.644404 1 179.870607 1 20 19 18 -0.2001 N 1.287855 1 108.894111 1 0.399201 1 21 20 19 -0.2009 N 1.289458 1 108.891139 1 -0.253975 1 22 21 20 -0.3927 C 1.530460 1 109.527978 1 -61.358877 1 18 17 16 -0.1216 C 1.469278 1 120.631784 1 179.974377 1 15 2 1 0.1080 H 1.090047 1 109.470327 1 120.007803 1 3 2 1 0.0950 H 1.090006 1 109.473211 1 -120.001826 1 3 2 1 0.1018 H 1.089995 1 109.471971 1 -60.002855 1 4 3 2 0.1006 H 1.089954 1 109.473653 1 59.998292 1 4 3 2 0.0935 H 1.080027 1 119.968537 1 -0.025623 1 6 5 4 0.1623 H 1.080012 1 119.808476 1 180.025623 1 7 6 5 0.1512 H 1.079980 1 119.962922 1 180.025623 1 8 7 6 0.1592 H 0.966956 1 114.001188 1 -179.795965 1 12 11 10 0.3584 H 1.089965 1 109.499722 1 -119.989201 1 14 13 11 0.0673 H 1.090036 1 109.468787 1 119.961120 1 14 13 11 0.0681 H 1.089979 1 109.584251 1 6.592599 1 16 15 2 0.0901 H 1.089954 1 109.707930 1 -113.771218 1 16 15 2 0.0668 H 1.089970 1 109.492804 1 -65.313846 1 17 16 15 0.0725 H 1.089957 1 109.524167 1 174.604133 1 17 16 15 0.0710 H 1.090017 1 109.460504 1 58.656984 1 18 17 16 0.0743 H 1.089963 1 109.493792 1 -178.690616 1 24 18 17 0.0723 H 1.089939 1 109.495812 1 -58.592924 1 24 18 17 0.0744 H 1.089989 1 109.587663 1 -6.581411 1 25 15 2 0.0816 H 1.090022 1 109.583645 1 113.699544 1 25 15 2 0.0713 0 0.000000 0 0.000000 0 0.000000 0 0 0 0