Wall clock time and date at job start Mon Jan 13 2020 18:32:53 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 REAL300019727557.mol2 53 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 26 N 6 O 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 59.990173 kcal Electronic energy + Delta-G solvation = -38820.823154 eV Core-core repulsion = 33707.725491 eV Total energy + Delta-G solvation = -5113.097663 eV Dipole moment from CM2 point charges = 23.42576 debye Charge on system = -1 No. of doubly occupied orbitals = 73 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 370.219 amu Computer time = 2.59 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 -0.18 -2.47 8.37 37.16 0.31 -2.16 16 2 C 0.14 1.74 1.13 -90.62 -0.10 1.64 16 3 C -0.14 -1.32 8.85 37.16 0.33 -0.99 16 4 C -0.18 -2.18 8.37 37.16 0.31 -1.86 16 5 O -0.36 -5.35 9.94 -40.32 -0.40 -5.75 16 6 C 0.67 10.84 7.89 54.06 0.43 11.26 16 7 O -0.56 -10.19 11.54 -19.27 -0.22 -10.42 16 8 N -0.68 -9.29 4.40 -59.87 -0.26 -9.55 16 9 C 0.12 1.47 2.30 -69.08 -0.16 1.31 16 10 C 0.24 2.17 9.87 37.16 0.37 2.54 16 11 O -0.50 -7.70 13.44 -59.50 -0.80 -8.50 16 12 C 0.14 1.83 1.56 -89.98 -0.14 1.69 16 13 C -0.14 -1.55 7.78 37.16 0.29 -1.26 16 14 C -0.15 -1.63 7.77 37.16 0.29 -1.34 16 15 C 0.15 1.90 1.57 -89.98 -0.14 1.76 16 16 C -0.14 -1.54 7.78 37.16 0.29 -1.25 16 17 C -0.15 -1.55 7.79 37.16 0.29 -1.26 16 18 O -0.54 -8.55 14.24 -59.50 -0.85 -9.39 16 19 C 0.50 8.68 7.16 -10.99 -0.08 8.61 16 20 O -0.44 -9.76 15.08 5.55 0.08 -9.67 16 21 N -0.61 -11.09 5.30 -12.74 -0.07 -11.16 16 22 C 0.26 6.81 8.99 -320.41 -2.88 3.93 16 23 N -0.35 -10.42 10.72 30.09 0.32 -10.09 16 24 N -0.18 -5.56 13.46 60.35 0.81 -4.75 16 25 N -0.18 -5.28 13.46 60.35 0.81 -4.47 16 26 N -0.39 -10.83 12.45 30.09 0.37 -10.45 16 27 H 0.06 0.85 8.14 -51.93 -0.42 0.43 16 28 H 0.07 0.75 8.14 -51.93 -0.42 0.32 16 29 H 0.09 1.48 5.88 -51.93 -0.31 1.18 16 30 H 0.07 0.59 8.14 -51.93 -0.42 0.17 16 31 H 0.08 0.59 8.14 -51.93 -0.42 0.17 16 32 H 0.07 0.64 8.14 -51.93 -0.42 0.21 16 33 H 0.09 1.29 5.88 -51.93 -0.31 0.98 16 34 H 0.07 0.67 8.14 -51.93 -0.42 0.24 16 35 H 0.06 0.69 8.14 -51.92 -0.42 0.26 16 36 H 0.41 4.88 8.71 -40.82 -0.36 4.53 16 37 H 0.16 1.95 7.58 -51.93 -0.39 1.55 16 38 H 0.14 0.94 8.14 -51.93 -0.42 0.52 16 39 H 0.14 0.80 7.43 -51.92 -0.39 0.41 16 40 H 0.06 0.51 6.90 -51.93 -0.36 0.15 16 41 H 0.06 0.70 8.14 -51.93 -0.42 0.28 16 42 H 0.07 0.78 6.72 -51.93 -0.35 0.43 16 43 H 0.06 0.67 6.73 -51.93 -0.35 0.32 16 44 H 0.06 0.72 8.14 -51.93 -0.42 0.29 16 45 H 0.06 0.51 6.91 -51.93 -0.36 0.15 16 46 H 0.06 0.67 8.14 -51.93 -0.42 0.25 16 47 H 0.06 0.49 7.00 -51.93 -0.36 0.12 16 48 H 0.07 0.76 6.60 -51.93 -0.34 0.42 16 49 H 0.06 0.64 6.62 -51.93 -0.34 0.30 16 50 H 0.06 0.48 7.01 -51.93 -0.36 0.12 16 51 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 52 H 0.41 5.48 8.18 -40.82 -0.33 5.15 16 LS Contribution 417.08 15.07 6.29 6.29 Total: -1.00 -41.65 417.08 -4.50 -46.14 The number of atoms in the molecule is 52 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 106.134 kcal (2) G-P(sol) polarization free energy of solvation -41.649 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 64.485 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.495 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.144 kcal (6) G-S(sol) free energy of system = (1) + (5) 59.990 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 REAL300019727557.mol2 53 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1845 C 1.529955 1 0.000000 0 0.000000 0 1 0 0 0.1378 C 1.529996 1 109.470322 1 0.000000 0 2 1 0 -0.1398 C 1.530014 1 109.470348 1 -119.997542 1 2 1 3 -0.1816 O 1.452036 1 109.474548 1 120.002157 1 2 1 3 -0.3589 C 1.346388 1 116.995016 1 60.000448 1 5 2 1 0.6724 O 1.215038 1 120.003409 1 0.025623 1 6 5 2 -0.5625 N 1.347789 1 119.994376 1 180.025623 1 6 5 2 -0.6779 C 1.465003 1 119.997932 1 180.025623 1 8 6 5 0.1181 C 1.529974 1 109.470066 1 154.997724 1 9 8 6 0.2380 Xx 1.570001 1 109.475138 1 -65.001989 1 10 9 8 O 1.434734 1 127.552177 1 -0.314429 1 11 10 9 -0.4978 C 1.439577 1 104.844165 1 -140.445010 1 12 11 10 0.1446 C 1.529953 1 110.527058 1 -142.296331 1 13 12 11 -0.1424 C 1.529981 1 110.315716 1 95.386379 1 13 12 11 -0.1545 C 1.542295 1 104.737768 1 -23.399841 1 13 12 11 0.1512 C 1.529972 1 110.389242 1 -118.989478 1 16 13 12 -0.1443 C 1.529955 1 110.487540 1 118.673321 1 16 13 12 -0.1541 O 1.434698 1 127.557993 1 179.974377 1 11 10 9 -0.5366 C 1.507014 1 109.472089 1 -85.001352 1 9 8 6 0.5037 O 1.212938 1 119.998809 1 -0.025623 1 20 9 8 -0.4371 N 1.347758 1 120.001754 1 180.025623 1 20 9 8 -0.6077 C 1.400156 1 119.997064 1 180.025623 1 22 20 9 0.2634 N 1.325068 1 126.609288 1 -0.318673 1 23 22 20 -0.3534 N 1.289334 1 107.593444 1 179.843746 1 24 23 22 -0.1814 N 1.287531 1 109.009906 1 0.428635 1 25 24 23 -0.1767 N 1.289285 1 109.015113 1 -0.268232 1 26 25 24 -0.3922 H 1.089951 1 109.472569 1 -60.008364 1 1 2 3 0.0616 H 1.089983 1 109.475017 1 59.999445 1 1 2 3 0.0680 H 1.090047 1 109.468105 1 179.974377 1 1 2 3 0.0889 H 1.089970 1 109.471201 1 179.974377 1 3 2 1 0.0656 H 1.089983 1 109.470225 1 -59.996510 1 3 2 1 0.0790 H 1.090038 1 109.470007 1 60.003801 1 3 2 1 0.0669 H 1.089913 1 109.472367 1 -60.002787 1 4 2 1 0.0879 H 1.089999 1 109.473417 1 60.003342 1 4 2 1 0.0676 H 1.090094 1 109.469489 1 179.974377 1 4 2 1 0.0589 H 0.970038 1 119.999834 1 -0.025623 1 8 6 5 0.4148 H 1.090017 1 109.470917 1 34.998236 1 9 8 6 0.1568 H 1.090004 1 109.473255 1 54.999427 1 10 9 8 0.1361 H 1.090079 1 109.470169 1 174.998521 1 10 9 8 0.1381 H 1.089993 1 109.468680 1 175.404656 1 14 13 12 0.0596 H 1.089989 1 109.472985 1 -64.598932 1 14 13 12 0.0637 H 1.090014 1 109.475107 1 55.406129 1 14 13 12 0.0661 H 1.089964 1 109.476159 1 -55.275454 1 15 13 12 0.0635 H 1.090051 1 109.469123 1 64.723713 1 15 13 12 0.0647 H 1.090009 1 109.472785 1 -175.282417 1 15 13 12 0.0598 H 1.090007 1 109.472295 1 176.732994 1 17 16 13 0.0640 H 1.090006 1 109.477386 1 -63.268022 1 17 16 13 0.0586 H 1.090008 1 109.472380 1 56.736281 1 17 16 13 0.0659 H 1.090053 1 109.472335 1 -56.792266 1 18 16 13 0.0639 H 1.089992 1 109.473114 1 63.207053 1 18 16 13 0.0591 H 1.090012 1 109.472179 1 -176.789239 1 18 16 13 0.0647 H 0.969947 1 119.997305 1 -0.025623 1 22 20 9 0.4106 0 0.000000 0 0.000000 0 0.000000 0 0 0 0