Wall clock time and date at job start Wed Jan 15 2020 11:29:35 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 REAL300031293272.mol2 45 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 18 N 4 O 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 81.769471 kcal Electronic energy + Delta-G solvation = -35284.290303 eV Core-core repulsion = 30373.160903 eV Total energy + Delta-G solvation = -4911.129400 eV Dipole moment from CM2 point charges = 10.68739 debye Charge on system = -1 No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 378.123 amu Computer time = 12.59 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 -0.16 -1.95 9.38 37.16 0.35 -1.60 16 2 C 0.10 1.31 4.94 -4.04 -0.02 1.29 16 3 N -0.61 -8.69 1.87 -167.34 -0.31 -9.01 16 4 C 0.60 11.93 7.30 -12.48 -0.09 11.83 16 5 O -0.50 -11.65 15.08 -12.85 -0.19 -11.85 16 6 C -0.05 -1.06 6.38 -83.92 -0.54 -1.59 16 7 N -0.48 -9.04 6.01 24.03 0.14 -8.90 16 8 S 0.40 7.62 24.20 -107.50 -2.60 5.02 16 9 N -0.59 -14.99 12.18 28.50 0.35 -14.64 16 10 C 0.38 10.43 8.18 -17.49 -0.14 10.28 16 11 O -0.64 -20.82 17.65 -37.23 -0.66 -21.48 16 12 C 0.12 1.41 2.79 -67.93 -0.19 1.22 16 13 H 0.11 1.44 6.90 -51.93 -0.36 1.08 16 14 C -0.16 -1.42 9.18 37.15 0.34 -1.08 16 15 C 0.11 1.15 4.35 -4.04 -0.02 1.13 16 16 N -0.71 -7.92 3.95 -61.25 -0.24 -8.16 16 17 C 0.56 6.76 7.56 -12.32 -0.09 6.67 16 18 O -0.53 -7.66 16.35 5.32 0.09 -7.57 16 19 C -0.10 -1.05 5.87 -104.98 -0.62 -1.66 16 20 C -0.06 -0.60 9.54 -39.09 -0.37 -0.98 16 21 C -0.10 -0.84 10.02 -39.68 -0.40 -1.23 16 22 C -0.05 -0.55 6.31 -104.22 -0.66 -1.21 16 23 C 0.25 3.09 10.26 -38.85 -0.40 2.69 16 24 C -0.07 -0.78 9.64 -38.93 -0.38 -1.15 16 25 O -0.58 -10.12 18.54 -56.57 -1.05 -11.17 16 26 O -0.46 -7.69 15.05 -56.57 -0.85 -8.54 16 27 C 0.09 1.03 7.74 35.94 0.28 1.31 16 28 H 0.06 0.66 8.14 -51.93 -0.42 0.24 16 29 H 0.05 0.58 5.12 -51.93 -0.27 0.32 16 30 H 0.06 0.85 6.92 -51.93 -0.36 0.49 16 31 H 0.11 1.65 5.26 -51.93 -0.27 1.38 16 32 H 0.07 0.67 6.45 -51.93 -0.33 0.33 16 33 H 0.07 0.51 8.14 -51.93 -0.42 0.08 16 34 H 0.06 0.51 6.67 -51.93 -0.35 0.16 16 35 H 0.07 0.71 8.14 -51.92 -0.42 0.29 16 36 H 0.08 0.77 8.14 -51.93 -0.42 0.35 16 37 H 0.08 0.79 7.14 -51.93 -0.37 0.42 16 38 H 0.41 4.81 5.90 -40.82 -0.24 4.57 16 39 H 0.16 1.41 6.39 -52.49 -0.34 1.07 16 40 H 0.17 1.05 8.06 -52.48 -0.42 0.62 16 41 H 0.18 2.00 7.65 -52.48 -0.40 1.60 16 42 H 0.35 4.92 9.30 45.56 0.42 5.34 16 43 H 0.07 0.73 8.14 -51.93 -0.42 0.30 16 44 H 0.07 0.75 8.14 -51.92 -0.42 0.33 16 LS Contribution 380.95 15.07 5.74 5.74 Total: -1.00 -37.31 380.95 -8.35 -45.66 The number of atoms in the molecule is 44 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 127.433 kcal (2) G-P(sol) polarization free energy of solvation -37.311 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 90.122 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.353 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.664 kcal (6) G-S(sol) free energy of system = (1) + (5) 81.769 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 REAL300031293272.mol2 45 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1590 C 1.530038 1 0.000000 0 0.000000 0 1 0 0 0.1039 N 1.464980 1 109.469732 1 0.000000 0 2 1 0 -0.6074 C 1.347706 1 120.001520 1 -83.064178 1 3 2 1 0.6013 O 1.216002 1 119.999989 1 176.099016 1 4 3 2 -0.5045 C 1.475104 1 120.001174 1 -3.907304 1 4 3 2 -0.0478 N 1.311777 1 122.576992 1 6.153390 1 6 4 3 -0.4842 S 1.561936 1 108.934436 1 179.974377 1 7 6 4 0.4030 N 1.693447 1 97.401324 1 -0.025623 1 8 7 6 -0.5895 C 1.309227 1 106.296037 1 -0.268898 1 9 8 7 0.3809 O 1.357959 1 123.739441 1 -179.776491 1 10 9 8 -0.6393 C 1.465033 1 119.997722 1 96.940255 1 3 2 1 0.1229 H 1.090030 1 109.472517 1 179.974377 1 12 3 2 0.1099 C 1.529933 1 109.475512 1 59.996097 1 12 3 2 -0.1568 C 1.530021 1 109.470512 1 -60.003929 1 12 3 2 0.1124 N 1.465012 1 109.469886 1 -54.996336 1 15 12 3 -0.7080 C 1.347819 1 120.003206 1 179.974377 1 16 15 12 0.5649 O 1.215563 1 119.993490 1 -0.025623 1 17 16 15 -0.5278 C 1.478527 1 120.005224 1 179.974377 1 17 16 15 -0.0984 C 1.397182 1 120.123484 1 0.025623 1 19 17 16 -0.0648 C 1.380663 1 120.229128 1 180.025623 1 20 19 17 -0.0986 C 1.381395 1 120.270196 1 0.025623 1 21 20 19 -0.0528 C 1.395935 1 119.893117 1 -0.026081 1 22 21 20 0.2473 C 1.388447 1 120.256793 1 -0.025623 1 23 22 21 -0.0693 Xx 1.570604 1 106.901589 1 180.025623 1 23 22 21 O 1.419899 1 126.476490 1 179.974377 1 25 23 22 -0.5808 O 1.420907 1 107.044120 1 0.224032 1 25 23 22 -0.4572 C 1.426420 1 108.819261 1 -0.366462 1 27 25 23 0.0878 H 1.089959 1 109.466883 1 179.974377 1 1 2 3 0.0588 H 1.089912 1 109.470011 1 -60.001030 1 1 2 3 0.0488 H 1.090027 1 109.468091 1 59.998772 1 1 2 3 0.0579 H 1.089963 1 109.474297 1 -120.000423 1 2 1 3 0.1132 H 1.090027 1 109.468091 1 120.001228 1 2 1 3 0.0656 H 1.089987 1 109.474740 1 180.025623 1 14 12 3 0.0699 H 1.090030 1 109.471614 1 -59.995543 1 14 12 3 0.0624 H 1.090073 1 109.469472 1 59.998230 1 14 12 3 0.0676 H 1.089968 1 109.474419 1 -174.997229 1 15 12 3 0.0825 H 1.089983 1 109.472003 1 65.000419 1 15 12 3 0.0779 H 0.970067 1 120.004535 1 -0.025623 1 16 15 12 0.4067 H 1.079983 1 119.887426 1 -0.025623 1 20 19 17 0.1551 H 1.080079 1 119.864279 1 179.974377 1 21 20 19 0.1718 H 1.080051 1 120.198987 1 180.025623 1 24 23 22 0.1768 H 0.967022 1 113.999460 1 180.025623 1 26 25 23 0.3485 H 1.090059 1 109.689004 1 -119.729024 1 28 27 25 0.0736 H 1.090085 1 109.276466 1 120.234170 1 28 27 25 0.0746 0 0.000000 0 0.000000 0 0.000000 0 0 0 0