Wall clock time and date at job start Mon Jan 13 2020 18:46:14 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 REAL300020205313.mol2 33 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 12 H 10 N 6 O 3 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 213.390869 kcal Electronic energy + Delta-G solvation = -23672.935007 eV Core-core repulsion = 19612.412418 eV Total energy + Delta-G solvation = -4060.522589 eV Dipole moment from CM2 point charges = 22.92055 debye Charge on system = -1 No. of doubly occupied orbitals = 56 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 318.067 amu Computer time = 2.86 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 -0.52 -5.81 16.34 5.35 0.09 -5.72 16 2 C 0.57 4.65 7.78 -12.22 -0.10 4.55 16 3 N -0.71 -5.80 5.50 -62.35 -0.34 -6.14 16 4 C 0.21 2.09 6.25 -5.19 -0.03 2.06 16 5 C 0.00 0.01 6.73 -13.54 -0.09 -0.08 16 6 N -0.42 -7.89 10.55 -8.41 -0.09 -7.98 16 7 C 0.19 4.16 6.72 -84.61 -0.57 3.59 16 8 C 0.10 2.84 8.14 -156.43 -1.27 1.57 16 9 N -0.35 -10.37 12.46 32.14 0.40 -9.97 16 10 N -0.19 -5.84 13.45 60.35 0.81 -5.03 16 11 N -0.19 -5.66 13.46 60.35 0.81 -4.85 16 12 N -0.37 -10.51 12.37 32.14 0.40 -10.11 16 13 C -0.22 -3.80 11.12 29.50 0.33 -3.47 16 14 S 0.11 1.34 23.16 -107.50 -2.49 -1.15 16 15 C -0.12 -0.69 5.88 -104.89 -0.62 -1.31 16 16 C -0.04 -0.19 9.53 -39.23 -0.37 -0.56 16 17 C -0.11 -0.67 9.74 -39.30 -0.38 -1.05 16 18 C 0.34 2.79 9.79 -38.76 -0.38 2.41 16 19 O -0.67 -9.70 17.23 -57.73 -0.99 -10.69 16 20 O -0.66 -9.77 17.23 -57.73 -0.99 -10.76 16 21 C -0.11 -0.65 9.74 -39.30 -0.38 -1.04 16 22 C -0.02 -0.08 9.58 -39.23 -0.38 -0.45 16 23 H 0.40 2.66 6.49 -40.82 -0.26 2.39 16 24 H 0.10 0.79 8.14 -51.93 -0.42 0.37 16 25 H 0.10 1.18 8.14 -51.93 -0.42 0.76 16 26 H 0.19 3.00 8.06 -52.48 -0.42 2.58 16 27 H 0.17 0.39 6.39 -52.49 -0.34 0.06 16 28 H 0.18 1.04 7.75 -52.48 -0.41 0.64 16 29 H 0.33 3.94 8.90 45.56 0.41 4.35 16 30 H 0.34 4.01 8.90 45.56 0.41 4.41 16 31 H 0.18 0.94 7.75 -52.48 -0.41 0.53 16 32 H 0.18 0.65 7.64 -52.49 -0.40 0.25 16 LS Contribution 320.91 15.07 4.84 4.84 Total: -1.00 -40.92 320.91 -4.08 -45.00 The number of atoms in the molecule is 32 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 258.389 kcal (2) G-P(sol) polarization free energy of solvation -40.917 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 217.472 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.081 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.998 kcal (6) G-S(sol) free energy of system = (1) + (5) 213.391 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 REAL300020205313.mol2 33 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5198 C 1.215205 1 0.000000 0 0.000000 0 1 0 0 0.5663 N 1.347756 1 120.002060 1 0.000000 0 2 1 0 -0.7121 C 1.465028 1 119.999019 1 -0.025623 1 3 2 1 0.2071 C 1.507009 1 109.471808 1 180.025623 1 4 3 2 0.0011 N 1.288161 1 124.762246 1 90.001037 1 5 4 3 -0.4175 C 1.324902 1 117.118749 1 180.025623 1 6 5 4 0.1941 C 1.484547 1 122.951915 1 179.974377 1 7 6 5 0.1038 N 1.328642 1 126.661352 1 0.025623 1 8 7 6 -0.3467 N 1.289266 1 107.552898 1 180.025623 1 9 8 7 -0.1887 N 1.287368 1 109.111090 1 -0.025623 1 10 9 8 -0.1854 N 1.289357 1 109.108288 1 0.025623 1 11 10 9 -0.3651 C 1.347596 1 114.098444 1 0.241971 1 7 6 5 -0.2239 S 1.709163 1 124.763358 1 -89.973253 1 5 4 3 0.1143 C 1.480880 1 119.999620 1 179.974377 1 2 1 3 -0.1209 C 1.395311 1 120.024871 1 179.726135 1 15 2 1 -0.0425 C 1.378788 1 119.976078 1 179.721848 1 16 15 2 -0.1122 C 1.393421 1 120.024302 1 0.534787 1 17 16 15 0.3392 Xx 1.569968 1 119.977230 1 179.742208 1 18 17 16 O 1.420002 1 119.998125 1 180.025623 1 19 18 17 -0.6691 O 1.419978 1 120.003712 1 0.025623 1 19 18 17 -0.6634 C 1.393354 1 120.044350 1 -0.230867 1 18 17 16 -0.1138 C 1.378816 1 120.025919 1 -0.050701 1 22 18 17 -0.0162 H 0.970036 1 120.002890 1 179.974377 1 3 2 1 0.4050 H 1.089958 1 109.469381 1 60.000824 1 4 3 2 0.0967 H 1.089990 1 109.473821 1 -59.997433 1 4 3 2 0.1047 H 1.080057 1 126.060625 1 179.756609 1 13 7 6 0.1855 H 1.079918 1 120.012040 1 0.025623 1 16 15 2 0.1688 H 1.080064 1 119.990701 1 -179.739579 1 17 16 15 0.1800 H 0.967071 1 114.002585 1 180.025623 1 20 19 18 0.3346 H 0.966972 1 114.006040 1 179.974377 1 21 19 18 0.3355 H 1.080051 1 119.988731 1 179.974377 1 22 18 17 0.1798 H 1.079905 1 120.013150 1 180.025623 1 23 22 18 0.1807 0 0.000000 0 0.000000 0 0.000000 0 0 0 0