SUMMARY OF PM6 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 22:25:59 2010 Empirical Formula: C4 H14 N8 O12 Dy = 39 atoms PM6 SPARKLE CHARGE=1 BFGS GNORM=0.25 XYZ Dysprosium complex, CCDC: PALBIN THE LINE MINIMIZATION FAILED TWICE IN A ROW. TAKE CARE! SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -153.21719 KCAL = -641.06074 KJ TOTAL ENERGY = -5644.91169 EV ELECTRONIC ENERGY = -37506.40270 EV CORE-CORE REPULSION = 31861.49101 EV GRADIENT NORM = 0.38990 DIPOLE = 5.16409 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 72 CHARGE ON SYSTEM = 1 IONIZATION POTENTIAL = 14.047519 EV HOMO LUMO ENERGIES (EV) = -14.048 -4.734 MOLECULAR WEIGHT = 528.701 COSMO AREA = 365.21 SQUARE ANGSTROMS COSMO VOLUME = 399.65 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance O 19 H 38 10.49828 O 21 O 20 10.31051 H 39 H 29 6.43520 SCF CALCULATIONS = 2420 COMPUTATION TIME = 1 MINUTES AND 14.856 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM6 SPARKLE CHARGE=1 BFGS GNORM=0.25 XYZ Dysprosium complex, CCDC: PALBIN Dy -0.01499675 +1 0.18828853 +1 -0.46893071 +1 3.0000 O 2.25010794 +1 -0.22049377 +1 0.27245165 +1 -0.8474 O -0.99674375 +1 2.39511589 +1 -0.68308184 +1 -0.8822 O -0.75874848 +1 0.15556932 +1 1.82586521 +1 -0.9676 O -2.11169605 +1 -0.51800308 +1 -1.43811158 +1 -0.9151 O 0.98939987 +1 -1.36499387 +1 -2.02783261 +1 -1.0028 O 0.61153072 +1 1.56415518 +1 -2.36040353 +1 -0.8322 O 0.74403459 +1 1.78526064 +1 1.10921736 +1 -1.1622 O -0.62744909 +1 -2.13709062 +1 -0.55459862 +1 -1.1182 N 4.44371265 +1 -0.59062071 +1 1.15414985 +1 -0.2100 N -2.10775172 +1 4.51373524 +1 -0.41762387 +1 -0.2009 N -0.44830543 +1 3.98182079 +1 0.98726501 +1 -0.2930 N 3.76935990 +1 -1.82029394 +1 -0.58629992 +1 -0.3134 N 5.48804218 +1 -1.42472199 +1 0.85694703 +1 -0.0301 N -1.99359903 +1 5.56854554 +1 0.44746517 +1 -0.0526 N 5.87275576 +1 -3.24844256 +1 -0.91149562 +1 0.8750 N -0.48390444 +1 6.08799274 +1 2.45125395 +1 0.8737 O 0.39643384 +1 5.54681547 +1 3.07896122 +1 -0.4037 O 6.97320146 +1 -3.47954695 +1 -0.51053898 +1 -0.2932 O 5.24658834 +1 -3.73847080 +1 -1.82433948 +1 -0.4146 O -0.99619751 +1 7.15850337 +1 2.60388192 +1 -0.3121 C -1.17165584 +1 3.50901468 +1 -0.10356427 +1 0.6026 C -0.99571478 +1 5.25166114 +1 1.29883175 +1 -0.0870 C 3.35362746 +1 -0.80322865 +1 0.28318137 +1 0.6373 C 5.09311028 +1 -2.16900645 +1 -0.18925090 +1 -0.0934 H -2.82869265 +1 4.51286006 +1 -1.14532447 +1 0.3403 H 4.51355978 +1 0.07459756 +1 1.93305971 +1 0.3462 H -0.11790689 +1 1.03860400 +1 1.98492609 +1 0.4115 H -1.18071763 +1 -0.06201049 +1 2.68970077 +1 0.4129 H 3.23814080 +1 -2.23615154 +1 -1.35461813 +1 0.3452 H 1.26934455 +1 -1.74614006 +1 -2.89165763 +1 0.4016 H 0.30468149 +1 -2.14856254 +1 -1.54509050 +1 0.4101 H -0.84137764 +1 -3.06172933 +1 -0.31776251 +1 0.4077 H 1.60578668 +1 1.50739026 +1 1.26400276 +1 0.3421 H 0.32997570 +1 3.42916032 +1 1.47560003 +1 0.4045 H 0.06728601 +1 2.32821958 +1 -2.05605861 +1 0.3769 H -1.87038163 +1 -1.51497518 +1 -1.18447963 +1 0.3993 H -3.01572759 +1 -0.53939544 +1 -1.84869566 +1 0.4188 H 1.02783499 +1 1.83308208 +1 -3.23272526 +1 0.4261