Wall clock time and date at job start Mon Jan 13 2020 20:31:08 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 REAL300019933833.mol2 36 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 14 N 6 O 3 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Heat of formation + Delta-G solvation = 194.453877 kcal Electronic energy + Delta-G solvation = -24439.556642 eV Core-core repulsion = 20518.201439 eV Total energy + Delta-G solvation = -3921.355203 eV Dipole moment from CM2 point charges = 19.45696 debye Charge on system = -1 No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 290.127 amu Computer time = 1.43 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 -7.19 16.37 5.35 0.09 -7.10 16 2 C 0.56 5.98 7.34 -12.21 -0.09 5.89 16 3 C -0.11 -0.86 5.15 -104.89 -0.54 -1.40 16 4 C -0.02 -0.15 9.62 -39.23 -0.38 -0.53 16 5 C -0.11 -0.78 9.74 -39.31 -0.38 -1.17 16 6 C 0.34 3.07 9.79 -38.76 -0.38 2.69 16 7 O -0.67 -10.27 17.23 -57.73 -0.99 -11.27 16 8 O -0.67 -10.16 17.23 -57.73 -0.99 -11.16 16 9 C -0.11 -0.73 9.74 -39.30 -0.38 -1.12 16 10 C -0.05 -0.27 7.39 -39.23 -0.29 -0.56 16 11 N -0.60 -6.63 3.00 -173.20 -0.52 -7.15 16 12 C 0.10 1.00 5.02 -3.36 -0.02 0.98 16 13 C 0.05 0.81 5.56 -3.46 -0.02 0.79 16 14 N -0.43 -8.55 4.68 -174.47 -0.82 -9.36 16 15 C 0.22 5.86 7.49 -321.25 -2.40 3.45 16 16 N -0.41 -11.59 11.50 29.97 0.34 -11.24 16 17 N -0.19 -5.72 13.45 60.35 0.81 -4.91 16 18 N -0.19 -5.72 13.45 60.35 0.81 -4.91 16 19 N -0.39 -11.04 12.18 29.97 0.37 -10.68 16 20 C 0.06 1.00 5.06 -3.70 -0.02 0.98 16 21 C 0.12 1.46 6.61 -3.60 -0.02 1.44 16 22 H 0.18 0.91 8.06 -52.48 -0.42 0.49 16 23 H 0.18 1.17 7.75 -52.49 -0.41 0.76 16 24 H 0.33 4.18 8.90 45.56 0.41 4.59 16 25 H 0.33 4.17 8.90 45.56 0.41 4.57 16 26 H 0.18 1.08 7.75 -52.49 -0.41 0.67 16 27 H 0.18 0.62 6.48 -52.49 -0.34 0.28 16 28 H 0.09 0.77 8.05 -51.93 -0.42 0.35 16 29 H 0.09 0.66 4.89 -51.93 -0.25 0.41 16 30 H 0.04 0.64 8.14 -51.93 -0.42 0.22 16 31 H 0.10 1.68 7.85 -51.93 -0.41 1.27 16 32 H 0.04 0.83 8.14 -51.93 -0.42 0.40 16 33 H 0.10 1.77 7.88 -51.93 -0.41 1.36 16 34 H 0.10 1.22 7.04 -51.93 -0.37 0.86 16 35 H 0.08 0.93 8.14 -51.93 -0.42 0.51 16 LS Contribution 305.58 15.07 4.61 4.61 Total: -1.00 -39.85 305.58 -5.11 -44.97 The number of atoms in the molecule is 35 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 239.419 kcal (2) G-P(sol) polarization free energy of solvation -39.851 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.568 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.114 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.965 kcal (6) G-S(sol) free energy of system = (1) + (5) 194.454 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 REAL300019933833.mol2 36 O 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.5247 C 1.215188 1 0.000000 0 0.000000 0 1 0 0 0.5613 C 1.480934 1 120.001264 1 0.000000 0 2 1 0 -0.1150 C 1.395324 1 120.023510 1 39.756781 1 3 2 1 -0.0232 C 1.378739 1 119.977563 1 179.974377 1 4 3 2 -0.1117 C 1.393377 1 120.025283 1 0.025623 1 5 4 3 0.3369 Xx 1.569939 1 119.976031 1 179.974377 1 6 5 4 O 1.419986 1 120.002569 1 -0.025623 1 7 6 5 -0.6705 O 1.420025 1 119.998399 1 179.974377 1 7 6 5 -0.6676 C 1.393389 1 120.045494 1 -0.025623 1 6 5 4 -0.1120 C 1.378811 1 120.020377 1 -0.025623 1 10 6 5 -0.0480 N 1.347797 1 119.999450 1 180.025623 1 2 1 3 -0.5992 C 1.470761 1 120.879762 1 -174.489547 1 12 2 1 0.0995 C 1.536980 1 108.278277 1 128.754808 1 13 12 2 0.0515 N 1.468968 1 109.252683 1 54.082951 1 14 13 12 -0.4328 C 1.381779 1 110.999741 1 172.609981 1 15 14 13 0.2247 N 1.332301 1 126.719451 1 123.985195 1 16 15 14 -0.4064 N 1.289248 1 107.497977 1 179.874702 1 17 16 15 -0.1875 N 1.287100 1 109.222320 1 0.397082 1 18 17 16 -0.1878 N 1.289252 1 109.209710 1 -0.249358 1 19 18 17 -0.3864 C 1.468989 1 111.272784 1 -63.245051 1 15 14 13 0.0588 C 1.470781 1 120.882347 1 5.790943 1 12 2 1 0.1172 H 1.080035 1 120.006526 1 0.284868 1 4 3 2 0.1755 H 1.080022 1 119.988451 1 180.025623 1 5 4 3 0.1792 H 0.966983 1 114.002022 1 179.974377 1 8 7 6 0.3339 H 0.966984 1 113.997200 1 179.974377 1 9 7 6 0.3343 H 1.079930 1 119.990569 1 179.974377 1 10 6 5 0.1804 H 1.079958 1 120.007407 1 180.025623 1 11 10 6 0.1763 H 1.089986 1 109.632974 1 -111.478267 1 13 12 2 0.0895 H 1.090009 1 109.632557 1 9.107437 1 13 12 2 0.0916 H 1.090048 1 109.648287 1 -65.916649 1 14 13 12 0.0376 H 1.089932 1 109.445551 1 173.958498 1 14 13 12 0.0999 H 1.089972 1 109.492311 1 -56.847177 1 21 15 14 0.0447 H 1.089958 1 109.500025 1 -176.936572 1 21 15 14 0.0973 H 1.089998 1 109.628764 1 -9.103629 1 22 12 2 0.1003 H 1.090056 1 109.630066 1 111.478385 1 22 12 2 0.0823 0 0.000000 0 0.000000 0 0.000000 0 0 0 0