******************************************************************************* ** 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: 336 ** ******************************************************************************* ** ** ** MOPAC2012 ** ** ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Wed Dec 5 13:34:54 2012 * * AM1 - The AM1 Hamiltonian to be used * SPARKLE - Use SPARKLES when they exist. * SINGLET - SPIN STATE DEFINED AS A SINGLET * * * * CHARGE ON SYSTEM = 0 * * * * LET - OVERRIDE SOME SAFETY CHECKS * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS * DDMIN= - MINIMUM TRUST RADIUS 0.000 ANG/RAD * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW .250 * AUX - OUTPUT AUXILIARY INFORMATION ******************************************************************************* AM1 SPARKLE XYZ AUX GNORM=0.25 CHARGE=0 Singlet LET DDMIN=0.0 ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Eu 0.00000000 0.00000000 0.00000000 2 Cl 2.30821782 * 0.00000000 0.00000000 3 Cl -1.15370668 * 1.99915982 0.00000000 4 Cl -1.15509586 * -1.99843319 0.00000000 5 Tv 6.00000000 * 0.00000000 0.00000000 THE SYSTEM IS A POLYMER UNIT CELL TRANSLATION VECTORS X Y Z T1 = 6.0000000 0.0000000 0.0000000 CARTESIAN COORDINATES NO. ATOM X Y Z 1 Eu 0.0000 0.0000 0.0000 2 Cl 2.3082 0.0000 0.0000 3 Cl -1.1537 1.9992 0.0000 4 Cl -1.1551 -1.9984 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 SINGLET STATE CALCULATION RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 12 Geometry optimization using EF DIAGONAL MATRIX USED AS START HESSIAN CYCLE: 1 TIME: 0.008 TIME LEFT: 2.00D GRAD.: 9.653 HEAT:-1023.932 CYCLE: 2 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.519 HEAT:-1024.118 CYCLE: 3 TIME: 0.004 TIME LEFT: 2.00D GRAD.: 1.024 HEAT:-1024.124 CYCLE: 4 TIME: 0.005 TIME LEFT: 2.00D GRAD.: 0.055 HEAT:-1024.125 RMS GRADIENT = 0.05495 IS LESS THAN CUTOFF = 0.25000 ------------------------------------------------------------------------------- AM1 SPARKLE XYZ AUX GNORM=0.25 CHARGE=0 Singlet LET DDMIN=0.0 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED AM1 CALCULATION MOPAC2012 (Version: 12.310L) Wed Dec 5 13:34:54 2012 No. of days left = 336 FINAL HEAT OF FORMATION = -1024.12530 KCAL/MOL = -4284.94027 KJ/MOL TOTAL ENERGY = -1164.77698 EV ELECTRONIC ENERGY = -6277.67001 EV CORE-CORE REPULSION = 5112.89302 EV GRADIENT NORM = 0.05495 IONIZATION POTENTIAL = 12.675167 EV HOMO LUMO ENERGIES (EV) = -12.675 NO. OF FILLED LEVELS = 12 MOLECULAR WEIGHT = 258.323 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance Cl 4 Cl 3 3.99759 Cl 3 Cl 2 3.44559 Eu 1 Cl 2 0.00000 SCF CALCULATIONS = 6 COMPUTATION TIME = 0.024 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Eu 0.00000000 0.00000000 0.00000000 2 Cl 2.31291176 * 0.00000000 0.00000000 3 Cl -1.13215553 * 1.99915982 0.00000000 4 Cl -1.13319787 * -1.99843319 0.00000000 5 Tv 5.96447067 * 0.00000000 0.00000000 Empirical Formula: Eu Cl3 = 4 atoms EIGENVALUES -36.49098 -35.58814 -35.58508 -15.69842 -14.50781 -14.38474 -13.95459 -13.90299 -13.01267 -13.00937 -12.76640 -12.67517 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 CARTESIAN COORDINATES NO. ATOM X Y Z 1 Eu 0.0000 0.0000 0.0000 2 Cl 2.3129 0.0000 0.0000 3 Cl -1.1322 1.9992 0.0000 4 Cl -1.1332 -1.9984 0.0000 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: 0.02 SECONDS == MOPAC DONE ==