Wall clock time and date at job start Mon Jan 13 2020 18:18:46 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 REAL300019710643.mol2 38 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 15 H 13 N 5 O 4 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 164.062306 kcal Electronic energy + Delta-G solvation = -26723.538999 eV Core-core repulsion = 22318.468836 eV Total energy + Delta-G solvation = -4405.070164 eV Dipole moment from CM2 point charges = 30.95320 debye Charge on system = -1 No. of doubly occupied orbitals = 61 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 327.115 amu Computer time = 6.55 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 -0.50 -5.28 14.02 5.33 0.07 -5.21 16 2 C 0.56 3.74 7.52 -12.23 -0.09 3.64 16 3 N -0.66 -3.86 5.29 -10.62 -0.06 -3.92 16 4 C 0.08 0.79 6.28 -83.65 -0.53 0.26 16 5 C -0.07 -0.88 8.65 -39.40 -0.34 -1.22 16 6 C -0.14 -1.97 9.98 -39.46 -0.39 -2.37 16 7 C 0.14 2.28 6.69 -39.22 -0.26 2.02 16 8 O -0.30 -6.21 10.12 -19.64 -0.20 -6.41 16 9 C 0.18 3.79 5.36 36.01 0.19 3.99 16 10 C 0.04 1.17 7.99 -156.73 -1.25 -0.08 16 11 N -0.37 -11.09 12.43 32.43 0.40 -10.69 16 12 N -0.19 -6.00 13.47 60.35 0.81 -5.19 16 13 N -0.19 -6.00 13.47 60.35 0.81 -5.19 16 14 N -0.37 -11.06 12.43 32.43 0.40 -10.66 16 15 C -0.20 -2.49 9.03 -39.46 -0.36 -2.84 16 16 C -0.09 -0.91 9.96 -39.40 -0.39 -1.30 16 17 C -0.12 -0.43 5.88 -104.90 -0.62 -1.05 16 18 C -0.05 -0.06 9.53 -39.23 -0.37 -0.44 16 19 C -0.11 -0.36 9.74 -39.30 -0.38 -0.75 16 20 C 0.34 2.09 9.79 -38.76 -0.38 1.71 16 21 O -0.66 -8.56 17.23 -57.73 -0.99 -9.55 16 22 O -0.67 -8.49 17.23 -57.73 -0.99 -9.48 16 23 C -0.11 -0.46 9.73 -39.31 -0.38 -0.84 16 24 C -0.02 -0.05 9.58 -39.23 -0.38 -0.43 16 25 H 0.41 0.76 6.86 -40.82 -0.28 0.48 16 26 H 0.14 1.56 6.41 -52.48 -0.34 1.22 16 27 H 0.14 1.87 8.06 -52.49 -0.42 1.45 16 28 H 0.07 1.30 7.65 -51.93 -0.40 0.90 16 29 H 0.07 1.31 7.67 -51.93 -0.40 0.91 16 30 H 0.14 1.59 6.29 -52.48 -0.33 1.26 16 31 H 0.13 0.81 8.06 -52.49 -0.42 0.39 16 32 H 0.17 -0.33 6.40 -52.49 -0.34 -0.67 16 33 H 0.18 0.50 7.75 -52.49 -0.41 0.10 16 34 H 0.34 3.43 8.90 45.56 0.41 3.84 16 35 H 0.34 3.40 8.90 45.56 0.41 3.81 16 36 H 0.18 0.70 7.76 -52.48 -0.41 0.29 16 37 H 0.18 0.46 7.64 -52.48 -0.40 0.06 16 LS Contribution 339.73 15.07 5.12 5.12 Total: -1.00 -42.94 339.73 -3.88 -46.82 The number of atoms in the molecule is 37 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 210.884 kcal (2) G-P(sol) polarization free energy of solvation -42.943 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 167.941 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.878 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.822 kcal (6) G-S(sol) free energy of system = (1) + (5) 164.062 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 REAL300019710643.mol2 38 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5012 C 1.215412 1 0.000000 0 0.000000 0 1 0 0 0.5578 N 1.347853 1 119.998538 1 0.000000 0 2 1 0 -0.6561 C 1.400069 1 119.998865 1 5.281939 1 3 2 1 0.0806 C 1.388755 1 120.018369 1 33.332550 1 4 3 2 -0.0736 C 1.380776 1 119.982482 1 180.025623 1 5 4 3 -0.1390 C 1.387271 1 120.017505 1 0.256680 1 6 5 4 0.1434 O 1.359676 1 119.982253 1 179.724023 1 7 6 5 -0.3041 C 1.429048 1 117.000753 1 180.025623 1 8 7 6 0.1831 C 1.507035 1 109.470460 1 179.974377 1 9 8 7 0.0423 N 1.320995 1 126.530085 1 -90.319228 1 10 9 8 -0.3681 N 1.289422 1 107.641145 1 179.874203 1 11 10 9 -0.1900 N 1.287856 1 108.891217 1 0.397235 1 12 11 10 -0.1902 N 1.289468 1 108.891892 1 -0.246205 1 13 12 11 -0.3683 C 1.387256 1 120.035187 1 -0.509417 1 7 6 5 -0.1955 C 1.380760 1 120.016333 1 0.506255 1 15 7 6 -0.0937 C 1.480472 1 120.001577 1 179.974377 1 2 1 3 -0.1214 C 1.395544 1 120.023268 1 179.729220 1 17 2 1 -0.0453 C 1.378670 1 119.972381 1 179.715217 1 18 17 2 -0.1128 C 1.393506 1 120.025115 1 0.536593 1 19 18 17 0.3380 Xx 1.569984 1 119.975135 1 179.741851 1 20 19 18 O 1.420033 1 119.996606 1 180.025623 1 21 20 19 -0.6626 O 1.419966 1 120.002044 1 0.025623 1 21 20 19 -0.6660 C 1.393442 1 120.047004 1 -0.240576 1 20 19 18 -0.1123 C 1.378655 1 120.025033 1 -0.039845 1 24 20 19 -0.0154 H 0.969937 1 119.997705 1 -174.715435 1 3 2 1 0.4078 H 1.080033 1 120.009506 1 -0.025623 1 5 4 3 0.1379 H 1.079984 1 119.990437 1 179.974377 1 6 5 4 0.1354 H 1.089959 1 109.466700 1 -60.003743 1 9 8 7 0.0714 H 1.089979 1 109.471372 1 59.996194 1 9 8 7 0.0713 H 1.080027 1 119.997403 1 -179.765531 1 15 7 6 0.1364 H 1.080015 1 120.014108 1 179.723833 1 16 15 7 0.1272 H 1.079924 1 120.011593 1 -0.025623 1 18 17 2 0.1684 H 1.079973 1 119.985553 1 -179.729168 1 19 18 17 0.1799 H 0.967034 1 113.995525 1 180.025623 1 22 21 20 0.3363 H 0.966967 1 113.999842 1 179.974377 1 23 21 20 0.3361 H 1.080062 1 119.991000 1 179.974377 1 24 20 19 0.1806 H 1.080042 1 120.013820 1 179.974377 1 25 24 20 0.1813 0 0.000000 0 0.000000 0 0.000000 0 0 0 0