Wall clock time and date at job start Wed Jan 15 2020 11:36:29 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 REAL300031394297.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 16 H 16 N 4 O 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 90.079512 kcal Electronic energy + Delta-G solvation = -34128.987452 eV Core-core repulsion = 29245.529881 eV Total energy + Delta-G solvation = -4883.457571 eV Dipole moment from CM2 point charges = 17.79003 debye Charge on system = -1 No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 13.56 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 -0.14 -1.04 9.16 37.16 0.34 -0.70 16 2 C -0.11 -0.92 3.16 -88.78 -0.28 -1.20 16 3 H 0.10 0.68 7.99 -51.93 -0.42 0.27 16 4 C 0.12 1.04 6.48 -3.06 -0.02 1.02 16 5 N -0.61 -6.84 3.33 -171.62 -0.57 -7.41 16 6 C 0.59 7.35 7.64 -12.33 -0.09 7.26 16 7 O -0.53 -7.59 16.98 5.32 0.09 -7.50 16 8 C -0.11 -1.26 5.70 -104.97 -0.60 -1.86 16 9 C -0.05 -0.50 9.59 -39.09 -0.37 -0.88 16 10 C -0.11 -1.05 10.02 -39.68 -0.40 -1.44 16 11 C -0.06 -0.82 6.31 -104.21 -0.66 -1.48 16 12 C 0.24 4.00 10.26 -38.85 -0.40 3.60 16 13 C -0.11 -1.52 7.98 -38.92 -0.31 -1.83 16 14 O -0.62 -14.95 18.54 -56.57 -1.05 -16.00 16 15 O -0.50 -11.01 15.05 -56.57 -0.85 -11.86 16 16 C 0.10 1.51 7.74 35.94 0.28 1.79 16 17 C 0.07 0.84 4.71 -2.53 -0.01 0.83 16 18 C 0.14 1.73 2.77 -65.78 -0.18 1.55 16 19 H 0.11 1.47 7.63 -51.93 -0.40 1.08 16 20 N -0.71 -10.37 5.23 -52.78 -0.28 -10.64 16 21 C 0.60 12.45 7.81 -12.48 -0.10 12.35 16 22 O -0.49 -11.99 15.47 -13.01 -0.20 -12.19 16 23 C -0.02 -0.40 6.69 -83.92 -0.56 -0.97 16 24 N -0.51 -9.59 10.83 24.02 0.26 -9.33 16 25 S 0.49 8.89 24.20 -107.50 -2.60 6.29 16 26 N -0.57 -13.97 12.18 28.49 0.35 -13.62 16 27 C 0.37 10.05 8.19 -17.49 -0.14 9.91 16 28 O -0.57 -18.28 17.64 -37.38 -0.66 -18.94 16 29 H 0.07 0.55 8.14 -51.93 -0.42 0.13 16 30 H 0.06 0.37 8.14 -51.93 -0.42 -0.05 16 31 H 0.06 0.47 8.07 -51.93 -0.42 0.05 16 32 H 0.08 0.65 8.14 -51.93 -0.42 0.23 16 33 H 0.08 0.68 7.77 -51.93 -0.40 0.28 16 34 H 0.16 1.21 7.87 -52.49 -0.41 0.80 16 35 H 0.16 0.91 8.06 -52.49 -0.42 0.48 16 36 H 0.17 2.37 4.56 -52.49 -0.24 2.13 16 37 H 0.34 7.30 9.30 45.56 0.42 7.73 16 38 H 0.06 0.83 8.14 -51.93 -0.42 0.41 16 39 H 0.06 0.76 8.14 -51.93 -0.42 0.34 16 40 H 0.10 1.38 6.16 -51.93 -0.32 1.06 16 41 H 0.08 0.99 7.29 -51.92 -0.38 0.61 16 42 H 0.41 5.09 8.00 -40.82 -0.33 4.76 16 LS Contribution 377.07 15.07 5.68 5.68 Total: -1.00 -38.52 377.07 -8.76 -47.29 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 137.367 kcal (2) G-P(sol) polarization free energy of solvation -38.523 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 98.844 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.765 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.287 kcal (6) G-S(sol) free energy of system = (1) + (5) 90.080 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 REAL300031394297.mol2 43 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1421 C 1.530004 1 0.000000 0 0.000000 0 1 0 0 -0.1104 H 1.090008 1 110.639768 1 0.000000 0 2 1 0 0.0952 C 1.543348 1 110.850312 1 -123.169086 1 2 1 3 0.1163 N 1.470252 1 107.263080 1 -140.330629 1 4 2 1 -0.6075 C 1.347770 1 125.645780 1 178.850825 1 5 4 2 0.5865 O 1.215539 1 120.000784 1 3.418093 1 6 5 4 -0.5252 C 1.478542 1 119.997916 1 -176.577885 1 6 5 4 -0.1056 C 1.397248 1 120.128130 1 152.836857 1 8 6 5 -0.0514 C 1.380573 1 120.232072 1 179.974377 1 9 8 6 -0.1125 C 1.381393 1 120.272005 1 0.232329 1 10 9 8 -0.0615 C 1.396095 1 119.889129 1 -0.509441 1 11 10 9 0.2436 C 1.388422 1 120.256101 1 0.531198 1 12 11 10 -0.1102 Xx 1.570529 1 106.894351 1 -179.681541 1 12 11 10 O 1.420019 1 126.472447 1 -179.774435 1 14 12 11 -0.6181 O 1.420996 1 107.050561 1 -0.431538 1 14 12 11 -0.4996 C 1.426438 1 108.814088 1 0.572355 1 16 14 12 0.0976 C 1.474178 1 108.704143 1 -1.408312 1 5 4 2 0.0683 C 1.549109 1 104.835420 1 24.350059 1 18 5 4 0.1437 H 1.089978 1 111.000720 1 81.102067 1 19 18 5 0.1101 N 1.464970 1 111.007327 1 -155.082509 1 19 18 5 -0.7149 C 1.347793 1 120.003552 1 -86.450781 1 21 19 18 0.6022 O 1.215932 1 119.993452 1 -0.025623 1 22 21 19 -0.4890 C 1.475062 1 120.002754 1 179.974377 1 22 21 19 -0.0179 N 1.311789 1 122.579488 1 0.030153 1 24 22 21 -0.5089 S 1.561883 1 108.934717 1 179.974377 1 25 24 22 0.4937 N 1.693415 1 97.401722 1 -0.025623 1 26 25 24 -0.5701 C 1.309226 1 106.295847 1 -0.249832 1 27 26 25 0.3717 O 1.357917 1 123.738017 1 -179.798310 1 28 27 26 -0.5690 H 1.090020 1 109.474605 1 -63.140548 1 1 2 3 0.0666 H 1.090012 1 109.474138 1 56.862570 1 1 2 3 0.0629 H 1.089999 1 109.470559 1 176.861812 1 1 2 3 0.0619 H 1.089999 1 109.985514 1 100.200486 1 4 2 1 0.0777 H 1.089969 1 109.777221 1 -20.970141 1 4 2 1 0.0790 H 1.079998 1 119.881671 1 -0.026208 1 9 8 6 0.1559 H 1.079987 1 119.862094 1 179.974377 1 10 9 8 0.1621 H 1.079982 1 120.197703 1 179.698089 1 13 12 11 0.1720 H 0.967009 1 114.001320 1 180.025623 1 15 14 12 0.3394 H 1.089975 1 109.499699 1 -120.507870 1 17 16 14 0.0605 H 1.090026 1 109.496546 1 119.474176 1 17 16 14 0.0582 H 1.089998 1 110.371609 1 143.191205 1 18 5 4 0.0965 H 1.090089 1 110.366399 1 -94.488163 1 18 5 4 0.0839 H 0.969985 1 120.002443 1 93.543541 1 21 19 18 0.4083 0 0.000000 0 0.000000 0 0.000000 0 0 0 0