******************************************************************************* ** Site#: 6211 For non-commercial use only Version 12.310L ** ******************************************************************************* ** Cite this work as: MOPAC2012, James J. P. Stewart, Stewart Computational ** ** Chemistry, Version 12.310L web: HTTP://OpenMOPAC.net Days remaining: 341 ** ******************************************************************************* ** ** ** MOPAC2012 ** ** ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Fri Nov 30 14:42:55 2012 * * AM1 - The AM1 Hamiltonian to be used * SPARKLE - Use SPARKLES when they exist. * * * * CHARGE ON SYSTEM = 0 * * * * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED * BFGS - USE THE BFGS GEOMETRY OPTIMIZER * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW .250 * AUX - OUTPUT AUXILIARY INFORMATION ******************************************************************************* AM1 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ AUX Name: MOPAC file created on 23/3 15:18:43 2012 by HYPERCHEM ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Eu 0.00000000 * 0.00000000 * 0.00000000 * 2 Cl 2.84000000 * 0.00000000 * 0.00000000 * 3 Cl -1.41999571 * 2.45951463 * 0.00000000 * 4 Cl -1.41994571 * -2.45942802 * -0.00000429 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 Eu 0.0000 0.0000 0.0000 2 Cl 2.8400 0.0000 0.0000 3 Cl -1.4200 2.4595 0.0000 4 Cl -1.4199 -2.4594 0.0000 Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). Eu: (AM1): R.O. FREIRE, G.B. ROCHA, A.M. SIMAS, INORG. CHEM.44 (2005) 3299. Empirical Formula: Eu Cl3 = 4 atoms MOLECULAR POINT GROUP : D3h RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 12 Geometry optimization using BFGS CYCLE: 1 TIME: 0.002 TIME LEFT: 2.00D GRAD.: 223.738 HEAT: -935.8050 CYCLE: 14 TIME: 0.001 TIME LEFT: 2.00D GRAD.: 0.773 HEAT: -1012.309 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- AM1 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ AUX Name: MOPAC file created on 23/3 15:18:43 2012 by HYPERCHEM PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED AM1 CALCULATION MOPAC2012 (Version: 12.310L) Fri Nov 30 14:42:55 2012 No. of days left = 341 FINAL HEAT OF FORMATION = -1012.30901 KCAL/MOL = -4235.50090 KJ/MOL TOTAL ENERGY = -1164.26458 EV ELECTRONIC ENERGY = -2064.74118 EV POINT GROUP: D3h CORE-CORE REPULSION = 900.47659 EV COSMO AREA = 143.68 SQUARE ANGSTROMS COSMO VOLUME = 143.05 CUBIC ANGSTROMS GRADIENT NORM = 0.06851 IONIZATION POTENTIAL = 13.416183 EV HOMO LUMO ENERGIES (EV) = -13.416 NO. OF FILLED LEVELS = 12 MOLECULAR WEIGHT = 258.323 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance Cl 3 Cl 2 3.99839 Cl 4 Cl 3 3.46194 Cl 4 Eu 1 0.00003 SCF CALCULATIONS = 23 COMPUTATION TIME = 0.024 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Eu 0.34582728 * 0.00372042 * -0.00001580 * 2 Cl 2.65347083 * 0.05617686 * -0.00156430 * 3 Cl -0.85414149 * 1.97548834 * -0.00066118 * 4 Cl -0.76128638 * -2.02164891 * 0.00207881 * Empirical Formula: Eu Cl3 = 4 atoms MOLECULAR POINT GROUP : D3h EIGENVALUES -36.13316 -36.12906 -36.12841 -15.06487 -14.87707 -14.87619 -13.54144 -13.51755 -13.51686 -13.49527 -13.49470 -13.41618 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 Eu 3.000000 0.0000 2 Cl -1.000000 8.0000 2.00000 6.00000 3 Cl -1.000000 8.0000 2.00000 6.00000 4 Cl -1.000000 8.0000 2.00000 6.00000 DIPOLE X Y Z TOTAL POINT-CHG. -0.003 0.005 0.000 0.006 HYBRID 0.000 0.000 0.000 0.000 SUM -0.003 0.005 0.000 0.006 CARTESIAN COORDINATES NO. ATOM X Y Z 1 Eu 0.3458 0.0037 0.0000 2 Cl 2.6535 0.0562 -0.0016 3 Cl -0.8541 1.9755 -0.0007 4 Cl -0.7613 -2.0216 0.0021 ATOMIC ORBITAL ELECTRON POPULATIONS 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 TOTAL CPU TIME: 0.03 SECONDS == MOPAC DONE ==