SUMMARY OF PM6 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 18:58:14 2010 Empirical Formula: C15 H25 N4 O8 Sm = 53 atoms PM6 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Samarium complex, CCDC: NOWTUO PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -437.43307 KCAL = -1830.21995 KJ TOTAL ENERGY = -5275.08508 EV ELECTRONIC ENERGY = -45375.70038 EV CORE-CORE REPULSION = 40100.61529 EV GRADIENT NORM = 0.23683 DIPOLE = 20.67299 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 78 IONIZATION POTENTIAL = 10.397492 EV HOMO LUMO ENERGIES (EV) = -10.397 -0.873 MOLECULAR WEIGHT = 539.744 COSMO AREA = 364.29 SQUARE ANGSTROMS COSMO VOLUME = 473.03 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 47 H 41 10.57430 H 33 O 13 8.45483 H 37 O 11 7.63860 SCF CALCULATIONS = 1570 COMPUTATION TIME = 1 MINUTES AND 18.160 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM6 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Samarium complex, CCDC: NOWTUO Sm -0.11249584 +1 0.07743447 +1 -0.06244555 +1 3.0000 O 2.34835316 +1 -0.04469695 +1 0.28766932 +1 -0.9690 O 0.10204912 +1 2.52559064 +1 0.17564505 +1 -0.9682 O -0.36624361 +1 0.62146772 +1 -2.45720414 +1 -0.9650 O 0.97533686 +1 1.11621505 +1 1.88839175 +1 -0.8325 N -2.07019072 +1 1.47793464 +1 0.85647075 +1 -0.6482 O 1.47748036 +1 -0.60905841 +1 -1.82164092 +1 -0.8323 N 0.95156761 +1 -1.98314329 +1 1.08969516 +1 -0.6427 N -2.12232336 +1 -0.83911081 +1 -1.40548154 +1 -0.6461 N -1.81946588 +1 -1.34554415 +1 1.41882672 +1 -0.4754 O -1.25865981 +1 0.53591510 +1 -4.53712831 +1 -0.5010 O -0.66546979 +1 4.65794550 +1 0.27476568 +1 -0.4936 O 4.32932652 +1 -1.06544330 +1 0.67578004 +1 -0.4932 C -2.65675414 +1 -2.28286623 +1 0.55695685 +1 -0.1583 C -3.20255282 +1 -1.58774823 +1 -0.69502224 +1 -0.1192 C -2.35318087 +1 -0.55577594 +1 -2.66710901 +1 0.2155 C -1.22543915 +1 0.30468765 +1 -3.35652459 +1 0.7377 C -3.51590768 +1 -0.90802436 +1 -3.50661280 +1 -0.5711 C -2.74295154 +1 -0.44863892 +1 2.23670066 +1 -0.1532 C -3.24761871 +1 0.74779999 +1 1.41194466 +1 -0.1167 C -2.10732498 +1 2.78886161 +1 0.84771279 +1 0.2149 C -0.75943324 +1 3.46268487 +1 0.36005239 +1 0.7400 C -3.19498348 +1 3.70311130 +1 1.24758295 +1 -0.5691 C -1.08356329 +1 -2.23400904 +1 2.42008808 +1 -0.1622 C 0.03386323 +1 -2.99673119 +1 1.68964381 +1 -0.1226 C 2.24086500 +1 -2.16920596 +1 1.23793723 +1 0.2329 C 3.12789118 +1 -0.99656023 +1 0.68202428 +1 0.7192 C 2.96727391 +1 -3.29262613 +1 1.86475088 +1 -0.5738 H -3.50121061 +1 -2.72496131 +1 1.12800618 +1 0.1372 H -2.01006803 +1 -3.13869358 +1 0.24153114 +1 0.1554 H -3.67962423 +1 -2.35927704 +1 -1.34292287 +1 0.1435 H -4.01007737 +1 -0.86086283 +1 -0.41919476 +1 0.1470 H -3.75207469 +1 -1.98160076 +1 -3.49390423 +1 0.1847 H -3.33122496 +1 -0.63806111 +1 -4.57012515 +1 0.2221 H -4.42342558 +1 -0.35962408 +1 -3.21049552 +1 0.1916 H -2.16660298 +1 -0.06201162 +1 3.11157688 +1 0.1624 H -3.60788352 +1 -1.00830374 +1 2.64879241 +1 0.1350 H -3.89647273 +1 0.41652506 +1 0.56385956 +1 0.1495 H -3.88973215 +1 1.38131707 +1 2.06522675 +1 0.1405 H -3.96984008 +1 3.76688312 +1 0.46491796 +1 0.1975 H -2.81680577 +1 4.74104256 +1 1.36924452 +1 0.2193 H -3.68902234 +1 3.42547213 +1 2.18789127 +1 0.1789 H -1.76135626 +1 -2.94434601 +1 2.93585535 +1 0.1383 H -0.64200872 +1 -1.58560065 +1 3.21365194 +1 0.1688 H 0.52795568 +1 -3.68863567 +1 2.40574738 +1 0.1459 H -0.37226139 +1 -3.63574676 +1 0.86951530 +1 0.1503 H 2.72739700 +1 -4.26319462 +1 1.40562674 +1 0.1908 H 2.77620837 +1 -3.37170607 +1 2.94562184 +1 0.1914 H 4.06706837 +1 -3.16445766 +1 1.75685155 +1 0.2218 H 1.94957803 +1 0.95929793 +1 1.77192219 +1 0.3913 H 0.86897927 +1 2.10054758 +1 1.74204851 +1 0.3956 H 2.39604690 +1 -0.32706972 +1 -1.61147328 +1 0.3925 H 1.23073882 +1 -0.17354085 +1 -2.68550327 +1 0.4021