Wall clock time and date at job start Mon Jan 13 2020 19:04:35 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 REAL300020218539.mol2 56 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 29 N 5 O 3 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 128.801073 kcal Electronic energy + Delta-G solvation = -35247.500055 eV Core-core repulsion = 30556.412792 eV Total energy + Delta-G solvation = -4691.087263 eV Dipole moment from CM2 point charges = 35.91159 debye Charge on system = -1 No. of doubly occupied orbitals = 72 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 363.241 amu Computer time = 14.46 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 -1.43 7.79 37.16 0.29 -1.14 16 2 C 0.15 1.70 1.57 -89.97 -0.14 1.56 16 3 C -0.15 -1.26 7.79 37.16 0.29 -0.97 16 4 O -0.56 -8.11 14.24 -59.50 -0.85 -8.96 16 5 C 0.30 0.93 10.29 37.16 0.38 1.31 16 6 C -0.16 -0.54 3.58 -89.56 -0.32 -0.86 16 7 C -0.09 -0.24 6.96 -26.54 -0.18 -0.43 16 8 C -0.09 -0.42 0.92 -154.51 -0.14 -0.56 16 9 C -0.11 -0.37 7.00 -26.54 -0.19 -0.56 16 10 C -0.12 -0.49 6.34 -25.51 -0.16 -0.65 16 11 C 0.10 0.77 6.50 -2.87 -0.02 0.75 16 12 N -0.63 -6.98 3.34 -170.80 -0.57 -7.55 16 13 C 0.53 8.39 7.85 -10.99 -0.09 8.30 16 14 O -0.54 -10.25 16.26 5.56 0.09 -10.16 16 15 C -0.12 -2.11 4.87 -27.88 -0.14 -2.25 16 16 C 0.02 0.36 5.13 -27.88 -0.14 0.22 16 17 C 0.05 1.45 7.62 -156.72 -1.19 0.26 16 18 N -0.39 -11.78 12.43 32.44 0.40 -11.37 16 19 N -0.20 -6.36 13.47 60.35 0.81 -5.55 16 20 N -0.20 -6.36 13.47 60.35 0.81 -5.55 16 21 N -0.39 -11.75 12.43 32.44 0.40 -11.35 16 22 C 0.13 1.12 6.18 -3.02 -0.02 1.10 16 23 O -0.54 -7.35 13.60 -59.50 -0.81 -8.16 16 24 C 0.15 1.65 1.56 -89.98 -0.14 1.51 16 25 C -0.15 -1.44 7.78 37.15 0.29 -1.15 16 26 C -0.15 -1.26 7.77 37.16 0.29 -0.97 16 27 H 0.06 0.58 8.14 -51.93 -0.42 0.16 16 28 H 0.06 0.43 7.00 -51.93 -0.36 0.07 16 29 H 0.06 0.71 6.60 -51.93 -0.34 0.36 16 30 H 0.06 0.45 6.61 -51.93 -0.34 0.11 16 31 H 0.06 0.38 7.00 -51.93 -0.36 0.02 16 32 H 0.06 0.50 8.14 -51.93 -0.42 0.08 16 33 H 0.13 0.08 8.14 -51.93 -0.42 -0.35 16 34 H 0.12 -0.04 7.85 -51.93 -0.41 -0.45 16 35 H 0.14 0.82 8.08 -51.93 -0.42 0.40 16 36 H 0.10 0.40 8.13 -51.93 -0.42 -0.02 16 37 H 0.10 0.01 8.01 -51.93 -0.42 -0.40 16 38 H 0.09 0.14 7.90 -51.93 -0.41 -0.27 16 39 H 0.09 0.45 8.12 -51.93 -0.42 0.03 16 40 H 0.09 0.20 7.99 -51.93 -0.42 -0.21 16 41 H 0.08 0.33 8.14 -51.93 -0.42 -0.09 16 42 H 0.07 0.55 8.14 -51.93 -0.42 0.13 16 43 H 0.07 0.59 8.14 -51.93 -0.42 0.17 16 44 H 0.09 1.54 8.14 -51.93 -0.42 1.12 16 45 H 0.09 1.57 8.14 -51.93 -0.42 1.15 16 46 H 0.07 1.61 8.10 -51.93 -0.42 1.19 16 47 H 0.07 1.59 8.10 -51.93 -0.42 1.17 16 48 H 0.07 0.66 8.14 -51.92 -0.42 0.24 16 49 H 0.08 0.81 8.00 -51.93 -0.42 0.39 16 50 H 0.06 0.44 6.90 -51.93 -0.36 0.09 16 51 H 0.06 0.61 8.14 -51.93 -0.42 0.19 16 52 H 0.06 0.72 6.72 -51.92 -0.35 0.37 16 53 H 0.06 0.46 6.72 -51.93 -0.35 0.11 16 54 H 0.06 0.52 8.14 -51.92 -0.42 0.10 16 55 H 0.06 0.39 6.90 -51.93 -0.36 0.03 16 LS Contribution 431.03 15.07 6.50 6.50 Total: -1.00 -44.64 431.03 -6.19 -50.83 The number of atoms in the molecule is 55 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 179.629 kcal (2) G-P(sol) polarization free energy of solvation -44.638 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 134.992 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.190 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.828 kcal (6) G-S(sol) free energy of system = (1) + (5) 128.801 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 REAL300020218539.mol2 56 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1459 C 1.529988 1 0.000000 0 0.000000 0 1 0 0 0.1515 C 1.529969 1 110.441312 1 0.000000 0 2 1 0 -0.1518 O 1.443202 1 110.393429 1 122.366323 1 2 1 3 -0.5644 Xx 1.434640 1 104.662888 1 142.482931 1 4 2 1 C 1.570071 1 127.556456 1 140.390144 1 5 4 2 0.3044 C 1.529990 1 109.469350 1 179.974377 1 6 5 4 -0.1600 C 1.540577 1 113.563763 1 -175.004067 1 7 6 5 -0.0929 C 1.523025 1 86.610913 1 -138.942493 1 8 7 6 -0.0945 C 1.523043 1 88.634412 1 24.603076 1 9 8 7 -0.1123 C 1.537507 1 116.255236 1 143.404949 1 9 8 7 -0.1152 C 1.545883 1 102.749666 1 95.001507 1 11 9 8 0.0990 N 1.471253 1 107.357604 1 20.843741 1 12 11 9 -0.6262 C 1.347765 1 125.590351 1 -179.102229 1 13 12 11 0.5348 O 1.212787 1 120.001622 1 180.025623 1 14 13 12 -0.5354 C 1.506961 1 120.001408 1 0.029286 1 14 13 12 -0.1220 C 1.530022 1 109.472997 1 179.974377 1 16 14 13 0.0164 C 1.507062 1 109.469247 1 180.025623 1 17 16 14 0.0519 N 1.320994 1 126.535375 1 -90.314867 1 18 17 16 -0.3884 N 1.289424 1 107.642527 1 179.873483 1 19 18 17 -0.1993 N 1.287880 1 108.890846 1 0.399890 1 20 19 18 -0.1994 N 1.289435 1 108.893491 1 -0.250393 1 21 20 19 -0.3888 C 1.477006 1 108.817876 1 1.166335 1 13 12 11 0.1300 O 1.434759 1 104.889619 1 -39.355367 1 5 4 2 -0.5362 C 1.439573 1 104.843852 1 39.300869 1 24 5 4 0.1484 C 1.529906 1 110.530081 1 -142.297230 1 25 24 5 -0.1456 C 1.529986 1 110.313583 1 95.383566 1 25 24 5 -0.1520 H 1.089943 1 109.469505 1 -60.908653 1 1 2 3 0.0611 H 1.090006 1 109.469674 1 59.090422 1 1 2 3 0.0570 H 1.089989 1 109.471950 1 179.095737 1 1 2 3 0.0647 H 1.090014 1 109.472286 1 -179.095551 1 3 2 1 0.0591 H 1.089921 1 109.472088 1 -59.093466 1 3 2 1 0.0576 H 1.089987 1 109.466885 1 60.912053 1 3 2 1 0.0610 H 1.090001 1 109.466780 1 59.997118 1 6 5 4 0.1260 H 1.089940 1 109.467931 1 -60.001779 1 6 5 4 0.1239 H 1.089992 1 112.819252 1 -43.948539 1 7 6 5 0.1402 H 1.090019 1 113.688703 1 106.630889 1 8 7 6 0.0969 H 1.089973 1 113.779561 1 -24.493938 1 8 7 6 0.0983 H 1.089973 1 113.690682 1 89.828625 1 10 9 8 0.0945 H 1.090031 1 113.689216 1 -139.029720 1 10 9 8 0.0894 H 1.089994 1 110.753939 1 -23.313922 1 11 9 8 0.0853 H 1.089985 1 110.759397 1 -146.685634 1 11 9 8 0.0847 H 1.090020 1 109.867266 1 -98.595737 1 12 11 9 0.0723 H 1.090028 1 109.871049 1 140.290029 1 12 11 9 0.0728 H 1.090045 1 109.470435 1 59.997771 1 16 14 13 0.0919 H 1.090035 1 109.474756 1 -60.001488 1 16 14 13 0.0922 H 1.089997 1 109.464971 1 60.002694 1 17 16 14 0.0733 H 1.090003 1 109.473122 1 -59.999512 1 17 16 14 0.0730 H 1.090089 1 110.397098 1 96.006586 1 23 13 12 0.0742 H 1.089959 1 110.401833 1 -141.593793 1 23 13 12 0.0813 H 1.089997 1 109.471066 1 175.401104 1 26 25 24 0.0576 H 1.089971 1 109.475629 1 -64.594375 1 26 25 24 0.0624 H 1.090109 1 109.472520 1 55.405354 1 26 25 24 0.0645 H 1.089963 1 109.476477 1 -55.276281 1 27 25 24 0.0595 H 1.090080 1 109.468635 1 64.726511 1 27 25 24 0.0620 H 1.089970 1 109.469658 1 -175.280407 1 27 25 24 0.0570 0 0.000000 0 0.000000 0 0.000000 0 0 0 0