SUMMARY OF PM6 CALCULATION MOPAC2009 (Version: 9.189L) Mon Jan 4 21:33:59 2010 Empirical Formula: C34 H23 N8 O4 Lu = 70 atoms PM6 SPARKLE CHARGE=2 BFGS GNORM=0.25 XYZ Lutetium complex, CCDC: DICCAT PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 394.80095 KCAL = 1651.84717 KJ TOTAL ENERGY = -7104.62237 EV ELECTRONIC ENERGY = -78741.08767 EV CORE-CORE REPULSION = 71636.46531 EV GRADIENT NORM = 0.24094 DIPOLE = 4.15793 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 112 CHARGE ON SYSTEM = 2 IONIZATION POTENTIAL = 15.173371 EV HOMO LUMO ENERGIES (EV) = -15.173 -8.441 MOLECULAR WEIGHT = 782.574 COSMO AREA = 547.49 SQUARE ANGSTROMS COSMO VOLUME = 691.48 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 61 H 53 15.11285 H 53 H 61 12.74484 H 58 H 66 6.85145 SCF CALCULATIONS = 354 COMPUTATION TIME = 1 MINUTES AND 1.858 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM6 SPARKLE CHARGE=2 BFGS GNORM=0.25 XYZ Lutetium complex, CCDC: DICCAT Lu -0.01972654 +1 -0.05503330 +1 -0.04854210 +1 3.0000 O 2.30084676 +1 -0.22592386 +1 -0.39589497 +1 -0.8388 N -1.93420652 +1 1.28989785 +1 -0.14954196 +1 -1.0347 N 0.56642079 +1 1.80772756 +1 1.23475271 +1 -1.0547 N 0.73460559 +1 -1.00160504 +1 1.95636882 +1 -1.0341 O 0.43570991 +1 1.35794737 +1 -1.87362303 +1 -0.8389 N -1.74752456 +1 -1.52275937 +1 0.54558417 +1 -1.0328 O 0.79528971 +1 -1.94433996 +1 -1.02335365 +1 -0.9348 O -0.60377933 +1 -0.75412432 +1 -2.13501941 +1 -0.9353 C -1.62896967 +1 -2.74975858 +1 1.28969046 +1 0.6600 C -2.84519379 +1 -3.56339138 +1 1.12252905 +1 -0.1676 C -3.78626955 +1 -2.75494132 +1 0.38637781 +1 -0.1681 C -3.12036739 +1 -1.46893190 +1 0.11854215 +1 0.6604 N -0.61067463 +1 -3.08506766 +1 2.10284674 +1 -0.4946 C -3.28006727 +1 0.86454229 +1 -0.46212476 +1 0.6574 C -4.11115444 +1 2.03433534 +1 -0.79759420 +1 -0.1625 C -3.30770467 +1 3.20329979 +1 -0.53613072 +1 -0.1710 C -2.00202204 +1 2.71938286 +1 -0.05789231 +1 0.6554 N -1.05275501 +1 3.52447056 +1 0.46269636 +1 -0.5080 C 0.06512039 +1 3.15428717 +1 1.10514426 +1 0.6474 C 0.91514917 +1 4.08578458 +1 1.86752718 +1 -0.1647 C 1.85037891 +1 3.27981033 +1 2.61120868 +1 -0.1657 C 1.55361129 +1 1.87413646 +1 2.28409077 +1 0.6484 N 2.08310136 +1 0.83044853 +1 2.94075940 +1 -0.5081 C 1.70433312 +1 -0.46164583 +1 2.86536664 +1 0.6550 C 2.18216945 +1 -1.50738955 +1 3.78547761 +1 -0.1703 C 1.38429616 +1 -2.68085051 +1 3.52734542 +1 -0.1634 C 0.43268970 +1 -2.32125628 +1 2.46148241 +1 0.6585 N -3.75452947 +1 -0.38640770 +1 -0.36974843 +1 -0.4949 C -3.16865350 +1 -4.83501126 +1 1.53319090 +1 0.0175 C -4.46691899 +1 -5.32584492 +1 1.19938773 +1 -0.1095 C -5.36878650 +1 -4.55091350 +1 0.49630496 +1 -0.1098 C -5.03868791 +1 -3.22801976 +1 0.07345683 +1 0.0179 C -5.40193663 +1 2.14633313 +1 -1.25725480 +1 0.0142 C -5.91448992 +1 3.46135912 +1 -1.47128611 +1 -0.1052 C -5.14652096 +1 4.58142240 +1 -1.21715697 +1 -0.1131 C -3.80900599 +1 4.46883871 +1 -0.73281979 +1 0.0179 C 0.91986488 +1 5.45750074 +1 1.96877312 +1 0.0108 C 1.89096881 +1 6.05232324 +1 2.82777606 +1 -0.1082 C 2.78676949 +1 5.27928885 +1 3.54232811 +1 -0.1091 C 2.77733368 +1 3.85607680 +1 3.44838678 +1 0.0117 C 3.16315163 +1 -1.51331263 +1 4.74942115 +1 0.0173 C 3.36968512 +1 -2.72538458 +1 5.47382504 +1 -0.1125 C 2.60678348 +1 -3.84986712 +1 5.22443365 +1 -0.1059 C 1.58043060 +1 -3.84470225 +1 4.23238342 +1 0.0149 C 0.09574193 +1 -1.82431586 +1 -2.08768503 +1 0.8293 C 0.09264211 +1 -2.82597939 +1 -3.15594410 +1 -0.6039 H -2.46547905 +1 -5.45960450 +1 2.09475820 +1 0.1859 H -4.73956842 +1 -6.34132440 +1 1.51619177 +1 0.1900 H -6.36381093 +1 -4.94532279 +1 0.25103531 +1 0.1900 H -5.76506437 +1 -2.62363423 +1 -0.48057173 +1 0.1859 H -6.02480417 +1 1.26770371 +1 -1.45705946 +1 0.1865 H -6.94201255 +1 3.56819691 +1 -1.84369602 +1 0.1899 H -5.56009479 +1 5.58472767 +1 -1.38486688 +1 0.1901 H -3.21447054 +1 5.36586056 +1 -0.52976940 +1 0.1845 H 0.20937014 +1 6.08174659 +1 1.41655748 +1 0.1855 H 1.91281470 +1 7.14674351 +1 2.91567972 +1 0.1900 H 3.52442038 +1 5.75608908 +1 4.20156152 +1 0.1900 H 3.48746747 +1 3.25599993 +1 4.02729847 +1 0.1854 H 3.77119480 +1 -0.62792018 +1 4.96309543 +1 0.1845 H 4.15319403 +1 -2.74852309 +1 6.24293274 +1 0.1901 H 2.77971735 +1 -4.77312892 +1 5.79338160 +1 0.1899 H 0.97970830 +1 -4.74216195 +1 4.04898936 +1 0.1865 H 0.34506820 +1 -3.83954364 +1 -2.79069009 +1 0.2260 H -0.87702139 +1 -2.87833772 +1 -3.68670634 +1 0.2263 H 0.84334419 +1 -2.59640342 +1 -3.93974881 +1 0.2316 H 3.21096503 +1 0.15903152 +1 -0.50781034 +1 0.4120 H 2.39553820 +1 -1.19318911 +1 -0.64374098 +1 0.4070 H 0.92575491 +1 2.09953635 +1 -2.31976433 +1 0.4121 H -0.08199867 +1 0.91098694 +1 -2.60731082 +1 0.4070