SUMMARY OF PM6 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.310L) Fri Nov 30 15:02:09 2012 No. of days left = 341 Empirical Formula: C12 H14 N2 O13 Ho = 42 atoms PM6 SPARKLE XYZ AUX GNORM=0.25 BFGS CHARGE=-3 Singlet Mopac file generated by Gabedit PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -684.96537 KCAL/MOL = -2865.89511 KJ/MOL TOTAL ENERGY = -5859.84915 EV ELECTRONIC ENERGY = -45703.95504 EV CORE-CORE REPULSION = 39844.10588 EV GRADIENT NORM = 0.24280 DIPOLE = 6.35601 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 78 CHARGE ON SYSTEM = -3 IONIZATION POTENTIAL = 2.171290 EV HOMO LUMO ENERGIES (EV) = -2.171 9.124 MOLECULAR WEIGHT = 559.178 COSMO AREA = 331.15 SQUARE ANGSTROMS COSMO VOLUME = 428.17 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance O 41 O 3 9.01899 O 41 O 3 8.97566 O 37 O 27 7.85035 SCF CALCULATIONS = 141 COMPUTATION TIME = 5.475 SECONDS FINAL GEOMETRY OBTAINED CHARGE * =============================== * Input file for Mopac * =============================== PM6 SPARKLE XYZ AUX GNORM=0.25 BFGS CHARGE=-3 Singlet Mopac file generated by Gabedit O -1.50534289 +1 -3.69209726 +1 -1.16119083 +1 -0.7048 H 1.08958412 +1 -3.84833767 +1 -1.02068286 +1 0.1324 O -4.10326549 +1 2.00863415 +1 -0.62533560 +1 -0.6908 C -0.80268263 +1 -2.73175922 +1 -0.85173304 +1 0.8064 H 0.78967476 +1 -3.06198694 +1 0.55955804 +1 0.1940 H -3.20280595 +1 -0.73942546 +1 0.08609247 +1 0.2067 C 0.70181973 +1 -2.93615528 +1 -0.54750056 +1 -0.3578 C -3.10321681 +1 1.37242252 +1 -0.30986395 +1 0.8151 H -2.18672949 +1 -1.93430150 +1 1.53194799 +1 0.1841 O -1.16573335 +1 -1.51783458 +1 -0.68637948 +1 -0.9499 C -3.17316646 +1 0.20310177 +1 0.69428758 +1 -0.3505 H 1.02333332 +1 -2.54274832 +1 -2.90466466 +1 0.1608 H -4.08349680 +1 0.24607272 +1 1.30661426 +1 0.1323 O -1.90460610 +1 1.53943613 +1 -0.74538650 +1 -0.9759 N 1.44534028 +1 -1.66863427 +1 -0.94927985 +1 -0.3552 C -1.85206250 +1 -1.13582308 +1 2.23642286 +1 -0.3500 C 1.65939109 +1 -1.75140430 +1 -2.45495798 +1 -0.3335 H 2.67068001 +1 -2.02748924 +1 0.78635724 +1 0.1892 H 2.70676835 +1 -2.00088800 +1 -2.71209428 +1 0.1516 N -1.88090664 +1 0.20019421 +1 1.50729605 +1 -0.3549 H -2.50832399 +1 -1.16737135 +1 3.11872593 +1 0.1335 C 2.81279089 +1 -1.75232427 +1 -0.28606064 +1 -0.3647 H -0.82221753 +1 2.66941757 +1 -1.50689805 +1 0.3887 H 3.48254685 +1 -2.49370773 +1 -0.74218941 +1 0.1324 C -0.39637389 +1 -1.49898725 +1 2.62379218 +1 0.8124 Ho 0.16093292 +1 0.44157983 +1 -0.10059942 +1 3.0000 O -0.19043999 +1 -2.21308336 +1 3.60252339 +1 -0.7004 O 0.46017869 +1 -1.05272194 +1 1.78658048 +1 -0.9578 O 0.14512550 +1 2.44529915 +1 -1.44389681 +1 -0.8289 C 1.29108315 +1 -0.44333631 +1 -3.18543175 +1 0.8208 C -2.02029770 +1 1.29054955 +1 2.55940122 +1 -0.3537 H -2.20061191 +1 0.87575494 +1 3.56815124 +1 0.1482 H -2.87492447 +1 1.95975097 +1 2.33454866 +1 0.1577 O 0.65646956 +1 0.39910010 +1 -2.45759198 +1 -0.9725 O 2.57279648 +1 0.57584514 +1 -0.15314145 +1 -0.9553 C 3.45407672 +1 -0.33705020 +1 -0.29073348 +1 0.8215 O 1.58501371 +1 -0.31399359 +1 -4.37109442 +1 -0.6930 O 0.07290969 +1 2.02165736 +1 1.70499613 +1 -0.9555 H 0.42684119 +1 2.11179502 +1 -2.34061689 +1 0.3900 C -0.76866406 +1 2.20548183 +1 2.64144039 +1 0.8261 O 4.67251829 +1 -0.22351171 +1 -0.38434005 +1 -0.6959 O -0.71980551 +1 3.02464733 +1 3.55749789 +1 -0.7029