Wall clock time and date at job start Fri Jan 17 2020 01:44:24 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 REAL300019382949.mol2 34 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 2 O 4 F 5 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 215.842651 kcal Electronic energy + Delta-G solvation = -32938.718629 eV Core-core repulsion = 27167.914267 eV Total energy + Delta-G solvation = -5770.804362 eV Dipole moment from CM2 point charges = 19.86481 debye Charge on system = -1 No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 341.074 amu Computer time = 37.68 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 -0.67 -20.48 16.82 -20.23 -0.34 -20.82 16 2 C 0.50 13.58 7.30 36.00 0.26 13.85 16 3 O -0.68 -20.67 18.00 -20.23 -0.36 -21.03 16 4 C 0.06 1.15 3.58 -69.11 -0.25 0.90 16 5 H 0.08 1.53 8.14 -51.93 -0.42 1.11 16 6 C -0.13 -2.19 5.59 -27.81 -0.16 -2.35 16 7 C 0.53 7.34 7.48 -11.03 -0.08 7.25 16 8 O -0.51 -6.90 16.26 5.60 0.09 -6.81 16 9 N -0.57 -7.53 2.53 -122.30 -0.31 -7.84 16 10 C 0.15 1.42 5.13 -5.19 -0.03 1.39 16 11 C -0.05 -0.46 5.46 -104.62 -0.57 -1.04 16 12 C -0.08 -0.47 9.70 -39.59 -0.38 -0.86 16 13 C -0.07 -0.30 10.05 -39.58 -0.40 -0.70 16 14 C -0.10 -0.78 8.62 -39.58 -0.34 -1.12 16 15 C 0.36 4.24 4.82 -39.58 -0.19 4.05 16 16 F -0.15 -3.11 16.66 2.25 0.04 -3.07 16 17 F -0.18 -3.07 15.32 2.25 0.03 -3.04 16 18 F -0.13 -2.57 15.30 2.25 0.03 -2.53 16 19 F -0.18 -3.13 15.31 2.25 0.03 -3.10 16 20 F -0.17 -2.99 15.32 2.25 0.03 -2.95 16 21 C -0.08 -0.92 7.86 -39.58 -0.31 -1.23 16 22 C 0.70 11.59 8.19 -87.74 -0.72 10.88 16 23 O -0.57 -10.28 15.40 5.34 0.08 -10.20 16 24 N -0.69 -12.80 5.19 -60.11 -0.31 -13.12 16 25 H 0.13 1.98 8.14 -51.93 -0.42 1.56 16 26 H 0.11 1.85 8.07 -51.93 -0.42 1.43 16 27 H 0.12 1.00 7.49 -51.93 -0.39 0.61 16 28 H 0.13 0.86 7.27 -51.93 -0.38 0.48 16 29 H 0.17 0.78 7.71 -52.49 -0.40 0.38 16 30 H 0.18 0.11 8.06 -52.49 -0.42 -0.31 16 31 H 0.18 1.15 7.40 -52.49 -0.39 0.76 16 32 H 0.19 2.43 6.46 -52.49 -0.34 2.09 16 33 H 0.43 8.65 7.94 -40.82 -0.32 8.32 16 LS Contribution 312.57 15.07 4.71 4.71 Total: -1.00 -39.00 312.57 -3.34 -42.35 The number of atoms in the molecule is 33 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 258.189 kcal (2) G-P(sol) polarization free energy of solvation -39.005 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 219.184 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.341 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -42.346 kcal (6) G-S(sol) free energy of system = (1) + (5) 215.843 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 REAL300019382949.mol2 34 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.6731 C 1.219231 1 0.000000 0 0.000000 0 1 0 0 0.4981 O 1.219242 1 119.995314 1 0.000000 0 2 1 0 -0.6755 C 1.506934 1 120.005085 1 179.730533 1 2 1 3 0.0580 H 1.090019 1 109.471357 1 129.999542 1 4 2 1 0.0832 C 1.530430 1 109.461136 1 -110.019065 1 4 2 1 -0.1342 C 1.508107 1 109.184719 1 166.706386 1 6 4 2 0.5288 O 1.212285 1 120.018541 1 145.785561 1 7 6 4 -0.5097 N 1.345588 1 119.967257 1 -34.234573 1 7 6 4 -0.5719 C 1.464962 1 119.509864 1 -175.568402 1 9 7 6 0.1543 C 1.507030 1 109.467243 1 89.999097 1 10 9 7 -0.0545 C 1.382099 1 120.004397 1 -89.723744 1 11 10 9 -0.0810 C 1.382538 1 120.004628 1 180.025623 1 12 11 10 -0.0677 C 1.382201 1 119.997769 1 -0.025623 1 13 12 11 -0.1036 C 1.382572 1 119.996078 1 -0.025623 1 14 13 12 0.3637 Xx 1.810048 1 119.997086 1 179.974377 1 15 14 13 F 9.915039 1 66.561182 1 159.609184 1 2 1 3 -0.1466 F 1.609992 1 90.000005 1 -44.999467 1 16 15 14 -0.1834 F 1.609933 1 89.999745 1 134.997679 1 16 15 14 -0.1312 F 1.610054 1 89.999716 1 44.997789 1 16 15 14 -0.1765 F 1.609974 1 90.000034 1 -135.000100 1 16 15 14 -0.1667 C 1.382094 1 120.005784 1 -0.182821 1 15 14 13 -0.0839 C 1.343488 1 120.985360 1 4.415102 1 9 7 6 0.7024 O 1.215347 1 119.208266 1 -167.958600 1 23 9 7 -0.5724 N 1.342865 1 121.570815 1 12.050382 1 23 9 7 -0.6864 H 1.089991 1 109.521166 1 -73.384628 1 6 4 2 0.1279 H 1.090002 1 109.522086 1 46.797196 1 6 4 2 0.1112 H 1.089903 1 109.475059 1 -149.997605 1 10 9 7 0.1166 H 1.090008 1 109.472864 1 -29.993352 1 10 9 7 0.1250 H 1.080024 1 119.995338 1 -0.025623 1 12 11 10 0.1713 H 1.079978 1 120.003264 1 179.974377 1 13 12 11 0.1788 H 1.079993 1 120.000943 1 179.974377 1 14 13 12 0.1791 H 1.079971 1 120.005370 1 180.025623 1 22 15 14 0.1893 H 0.969986 1 119.531238 1 -174.297032 1 25 23 9 0.4306 0 0.000000 0 0.000000 0 0.000000 0 0 0 0