SUMMARY OF AM1 CALCULATION MOPAC2009 (Version: 9.189L) Tue Oct 13 20:58:19 2009 Empirical Formula: C8 H26 O9 Tb = 44 atoms AM1 SPARKLE CHARGE=3.0 BFGS GNORM=0.25 XYZ Terbium complex, CCDC: FOPPUV PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 217.03565 KCAL = 908.07716 KJ TOTAL ENERGY = -4282.91017 EV ELECTRONIC ENERGY = -29556.91396 EV CORE-CORE REPULSION = 25274.00379 EV GRADIENT NORM = 0.24983 DIPOLE = 2.94532 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 56 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 21.071793 EV HOMO LUMO ENERGIES (EV) = -21.072 -8.545 MOLECULAR WEIGHT = 425.213 COSMO AREA = 279.11 SQUARE ANGSTROMS COSMO VOLUME = 358.03 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 39 H 26 7.49925 H 39 H 26 7.38808 H 32 H 42 7.23655 SCF CALCULATIONS = 616 COMPUTATION TIME = 15.606 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLE CHARGE=3.0 BFGS GNORM=0.25 XYZ Terbium complex, CCDC: FOPPUV Tb 0.05038868 +1 -0.09744915 +1 -0.04376378 +1 3.0000 O 2.40063860 +1 0.20619368 +1 0.15041649 +1 -0.6298 O 0.45960138 +1 2.24709619 +1 -0.12714744 +1 -0.6384 O 0.20159045 +1 -1.98670757 +1 1.39467781 +1 -0.6375 O -1.46433698 +1 0.20654888 +1 1.76855384 +1 -0.6330 O -1.99532321 +1 -1.24633169 +1 -0.78830651 +1 -0.5583 O 0.81128405 +1 0.91398983 +1 1.97563168 +1 -0.6261 O -1.43899297 +1 0.93238379 +1 -1.71239241 +1 -0.5750 O 0.19228317 +1 -2.13321314 +1 -1.42095594 +1 -0.5721 O 0.72207834 +1 0.02130758 +1 -2.40829260 +1 -0.5579 C -2.92030984 +1 0.82528728 +1 -1.64722108 +1 -0.0188 C -3.21258522 +1 -0.64827084 +1 -1.38580774 +1 -0.0182 C -2.11105386 +1 -2.71452344 +1 -0.92511657 +1 -0.0274 C -0.84685410 +1 -3.16245725 +1 -1.65051983 +1 -0.0291 C 1.25264694 +1 -2.34590420 +1 -2.44120792 +1 -0.0188 C 1.31711079 +1 -1.04985123 +1 -3.24253066 +1 -0.0176 C 0.38139817 +1 1.14594136 +1 -3.30476476 +1 -0.0269 C -1.09821264 +1 1.42672357 +1 -3.06743810 +1 -0.0288 H -3.23131072 +1 1.49648264 +1 -0.80584619 +1 0.1338 H -3.40427253 +1 1.17262289 +1 -2.59587778 +1 0.1782 H -3.42985517 +1 -1.17899854 +1 -2.34939485 +1 0.1466 H -4.04799769 +1 -0.78659956 +1 -0.65228907 +1 0.1571 H -2.18883127 +1 -3.11076653 +1 0.12067484 +1 0.1267 H -3.02611312 +1 -3.01395523 +1 -1.49888856 +1 0.1808 H -1.03602764 +1 -3.23303055 +1 -2.75388753 +1 0.1513 H -0.45261483 +1 -4.13251827 +1 -1.25110073 +1 0.1545 H 2.18804162 +1 -2.55571332 +1 -1.86094104 +1 0.1372 H 1.02330044 +1 -3.22000957 +1 -3.10287451 +1 0.1769 H 0.71412745 +1 -1.14213079 +1 -4.18319420 +1 0.1459 H 2.37241345 +1 -0.74853995 +1 -3.46805675 +1 0.1578 H 1.04941262 +1 1.99218375 +1 -2.99738774 +1 0.1269 H 0.57219060 +1 0.90059136 +1 -4.38162037 +1 0.1814 H -1.72460067 +1 0.86920866 +1 -3.81232438 +1 0.1515 H -1.32948658 +1 2.52281470 +1 -3.09212095 +1 0.1539 H 2.35976698 +1 1.10703595 +1 0.48730404 +1 0.2625 H 3.37502451 +1 -0.00268793 +1 0.11351089 +1 0.3619 H 0.17703315 +1 1.63847618 +1 1.98469640 +1 0.2663 H 1.34839505 +1 1.03571311 +1 2.80649916 +1 0.3603 H 0.80422134 +1 3.14787267 +1 0.12943470 +1 0.3642 H -0.01646108 +1 2.39755123 +1 -0.95287282 +1 0.2713 H -1.03776835 +1 -0.42869286 +1 2.35488964 +1 0.2688 H -2.26588904 +1 0.51487417 +1 2.27574942 +1 0.3627 H 0.43184602 +1 -2.52693601 +1 2.20277792 +1 0.3673 H -0.04549947 +1 -2.63943552 +1 0.72970333 +1 0.2675