Wall clock time and date at job start Thu Jan 16 2020 19:57:46 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 REAL300033652565.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 9 H 10 N 4 O 3 F 5 S 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 325.047874 kcal Electronic energy + Delta-G solvation = -31491.692351 eV Core-core repulsion = 25819.757001 eV Total energy + Delta-G solvation = -5671.935350 eV Dipole moment from CM2 point charges = 21.33382 debye Charge on system = -1 No. of doubly occupied orbitals = 63 Molecular weight (most abundant/longest-lived isotopes) = 349.053 amu Computer time = 7.41 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 -1.47 9.12 37.16 0.34 -1.13 16 2 C 0.15 1.38 1.23 -134.04 -0.16 1.22 16 3 N -0.71 -9.62 5.33 -50.11 -0.27 -9.89 16 4 C 0.61 12.65 7.57 -12.48 -0.09 12.56 16 5 O -0.49 -11.61 13.33 -13.01 -0.17 -11.78 16 6 C -0.06 -1.41 6.69 -83.92 -0.56 -1.97 16 7 N -0.50 -10.49 10.83 24.02 0.26 -10.23 16 8 S 0.40 8.49 24.20 -107.50 -2.60 5.89 16 9 N -0.60 -16.51 12.18 28.50 0.35 -16.16 16 10 C 0.38 11.40 8.19 -17.49 -0.14 11.25 16 11 O -0.66 -22.78 17.64 -37.37 -0.66 -23.44 16 12 C 0.11 1.06 8.19 -2.98 -0.02 1.04 16 13 N -0.64 -4.39 3.61 -178.18 -0.64 -5.04 16 14 C 0.49 4.32 7.38 -10.99 -0.08 4.24 16 15 O -0.44 -6.53 13.19 5.56 0.07 -6.45 16 16 C 0.37 1.96 5.22 36.01 0.19 2.15 16 17 F -0.04 -0.69 16.66 2.25 0.04 -0.65 16 18 F -0.28 -4.05 15.88 2.25 0.04 -4.01 16 19 F -0.17 -2.56 13.71 2.25 0.03 -2.53 16 20 F -0.14 -2.39 13.71 2.25 0.03 -2.35 16 21 F -0.16 -2.03 15.87 2.25 0.04 -2.00 16 22 C 0.08 0.27 7.89 -2.98 -0.02 0.24 16 23 H 0.07 0.42 7.94 -51.93 -0.41 0.00 16 24 H 0.10 1.46 5.54 -51.93 -0.29 1.17 16 25 H 0.07 0.51 8.14 -51.93 -0.42 0.09 16 26 H 0.41 4.82 8.11 -40.82 -0.33 4.49 16 27 H 0.10 1.31 8.14 -51.93 -0.42 0.89 16 28 H 0.11 0.75 7.96 -51.93 -0.41 0.33 16 29 H 0.18 -0.12 7.65 -51.93 -0.40 -0.52 16 30 H 0.18 0.19 7.65 -51.93 -0.40 -0.20 16 31 H 0.12 -0.01 8.10 -51.93 -0.42 -0.43 16 32 H 0.10 0.05 8.10 -51.93 -0.42 -0.37 16 LS Contribution 314.94 15.07 4.75 4.75 Total: -1.00 -45.63 314.94 -3.24 -48.87 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 373.914 kcal (2) G-P(sol) polarization free energy of solvation -45.628 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 328.286 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.238 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.866 kcal (6) G-S(sol) free energy of system = (1) + (5) 325.048 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 REAL300033652565.mol2 33 C 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.1635 C 1.530064 1 0.000000 0 0.000000 0 1 0 0 0.1543 N 1.465062 1 112.941988 1 0.000000 0 2 1 0 -0.7134 C 1.347724 1 120.000483 1 50.330111 1 3 2 1 0.6135 O 1.216013 1 119.998605 1 0.025623 1 4 3 2 -0.4918 C 1.475074 1 120.001219 1 180.025623 1 4 3 2 -0.0583 N 1.311728 1 122.577917 1 0.289641 1 6 4 3 -0.5002 S 1.561968 1 108.935333 1 179.974377 1 7 6 4 0.4031 N 1.693388 1 97.399860 1 0.025623 1 8 7 6 -0.5972 C 1.309254 1 106.297589 1 -0.252112 1 9 8 7 0.3847 O 1.357905 1 123.735909 1 179.974377 1 10 9 8 -0.6574 C 1.539411 1 113.742170 1 131.732860 1 2 1 3 0.1134 N 1.475815 1 86.116139 1 137.956081 1 12 2 1 -0.6350 C 1.347706 1 134.491415 1 155.361320 1 13 12 2 0.4850 O 1.212771 1 120.002741 1 -0.025623 1 14 13 12 -0.4409 C 1.507010 1 119.998204 1 179.974377 1 14 13 12 0.3736 Xx 1.810068 1 109.472445 1 179.974377 1 16 14 13 F 7.479341 1 152.850180 1 -168.433223 1 2 1 3 -0.0394 F 1.609968 1 90.001916 1 -134.999195 1 17 16 14 -0.2771 F 1.609968 1 89.998084 1 45.000805 1 17 16 14 -0.1661 F 1.609979 1 89.997575 1 -44.996730 1 17 16 14 -0.1404 F 1.609993 1 89.999196 1 135.001864 1 17 16 14 -0.1633 C 1.475773 1 91.013500 1 -24.641170 1 13 12 2 0.0834 H 1.090012 1 109.470024 1 -168.410428 1 1 2 3 0.0694 H 1.089931 1 109.469551 1 -48.406057 1 1 2 3 0.1035 H 1.090003 1 109.470499 1 71.592232 1 1 2 3 0.0661 H 0.969945 1 119.994309 1 -129.664087 1 3 2 1 0.4063 H 1.089997 1 113.771122 1 -107.742113 1 12 2 1 0.0989 H 1.089985 1 113.767287 1 23.653676 1 12 2 1 0.1085 H 1.089957 1 109.475461 1 -60.000142 1 16 14 13 0.1811 H 1.089996 1 109.471267 1 60.005471 1 16 14 13 0.1814 H 1.090069 1 113.772908 1 -89.658541 1 23 13 12 0.1195 H 1.090051 1 113.770173 1 138.946791 1 23 13 12 0.0981 0 0.000000 0 0.000000 0 0.000000 0 0 0 0