SUMMARY OF PM6 CALCULATION MOPAC2009 (Version: 9.189L) Mon Jan 4 21:04:51 2010 Empirical Formula: C11 H21 N4 O11 Yb Br = 49 atoms PM6 SPARKLE CHARGE=1 BFGS GNORM=0.25 XYZ Ytterbium complex, CCDC: NENTOP PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 201.58166 KCAL = 843.41766 KJ TOTAL ENERGY = -5802.95218 EV ELECTRONIC ENERGY = -47247.44654 EV CORE-CORE REPULSION = 41444.49437 EV GRADIENT NORM = 0.24995 DIPOLE = 11.03216 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 80 CHARGE ON SYSTEM = 1 IONIZATION POTENTIAL = 13.537344 EV HOMO LUMO ENERGIES (EV) = -13.537 -5.342 MOLECULAR WEIGHT = 638.251 COSMO AREA = 378.01 SQUARE ANGSTROMS COSMO VOLUME = 481.60 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance O 47 H 37 11.02381 H 18 O 48 9.77395 H 25 H 36 5.28177 SCF CALCULATIONS = 2940 COMPUTATION TIME = 2 MINUTES AND 59.776 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM6 SPARKLE CHARGE=1 BFGS GNORM=0.25 XYZ Ytterbium complex, CCDC: NENTOP Yb 0.40836037 +1 -0.21773055 +1 -0.41284058 +1 3.0000 O 2.63564356 +1 0.27452344 +1 -0.75308996 +1 -0.9415 O 0.96805444 +1 2.06365130 +1 0.09417896 +1 -0.2316 O 0.95142824 +1 -2.09918801 +1 0.74702842 +1 -0.7530 O -0.34435954 +1 1.45549350 +1 -1.76219716 +1 -0.7807 O 1.36567414 +1 1.20933262 +1 1.08269432 +1 -0.8301 O -0.47961739 +1 -0.90012590 +1 -2.54159923 +1 -0.7643 O -1.45283856 +1 0.76173919 +1 -1.70760752 +1 -0.2708 O -1.44751949 +1 -1.44523792 +1 0.46822040 +1 -0.8066 O 0.16390548 +1 -2.65834734 +1 -0.12118439 +1 -0.2515 Br 4.19403516 +1 2.95806686 +1 -1.93455919 +1 0.0222 C 3.55530210 +1 0.93846259 +1 -0.17397734 +1 0.7011 C 3.42807903 +1 2.46139009 +1 -0.21367852 +1 -0.2915 H 4.04004613 +1 2.94250571 +1 0.60963838 +1 0.2384 C 2.02106621 +1 2.96644081 +1 -0.14803283 +1 0.4807 N 1.59663446 +1 4.21260119 +1 -0.26777407 +1 -0.1022 C 2.47134709 +1 5.40119263 +1 -0.54550134 +1 -0.1099 H 1.80529124 +1 6.29770297 +1 -0.64992363 +1 0.1809 H 2.96389560 +1 5.29462505 +1 -1.54249967 +1 0.1822 C 3.47714973 +1 5.63106142 +1 0.56694395 +1 -0.5030 H 3.01719967 +1 5.63545401 +1 1.56713569 +1 0.1849 H 3.94898186 +1 6.62510355 +1 0.45293307 +1 0.1985 H 4.30236618 +1 4.90908279 +1 0.57302450 +1 0.1623 C 0.11487070 +1 4.51189871 +1 -0.16336969 +1 -0.0851 H 0.00259984 +1 5.50189109 +1 0.33845563 +1 0.1643 H -0.36364755 +1 3.75273546 +1 0.51118922 +1 0.1869 C -0.52946848 +1 4.49428407 +1 -1.53262981 +1 -0.5211 H -0.06029189 +1 5.17031182 +1 -2.25520256 +1 0.1688 H -1.59027478 +1 4.78895141 +1 -1.46526178 +1 0.1930 H -0.54190331 +1 3.47544594 +1 -1.98017252 +1 0.2228 N -1.42185201 +1 -0.16142653 +1 -2.94272511 +1 0.8992 C 5.69577193 +1 1.02702494 +1 1.12051275 +1 -0.0694 H 5.29912501 +1 1.96911570 +1 1.56558719 +1 0.1356 H 5.99437630 +1 0.38248052 +1 1.98680405 +1 0.1735 C 6.89227283 +1 1.30254511 +1 0.22539694 +1 -0.5067 H 7.32735606 +1 0.38117672 +1 -0.19069686 +1 0.1808 H 7.70005286 +1 1.79197283 +1 0.79257795 +1 0.1835 H 6.65946538 +1 1.95176214 +1 -0.62734411 +1 0.1714 C 4.71445338 +1 -1.18657011 +1 0.29680383 +1 -0.0501 H 5.79489912 +1 -1.44223878 +1 0.19395888 +1 0.1528 H 4.20956235 +1 -1.53195330 +1 -0.63861550 +1 0.1675 C 4.10613376 +1 -1.85564702 +1 1.51492317 +1 -0.5048 H 3.00341313 +1 -1.85514330 +1 1.50511745 +1 0.1905 H 4.42237841 +1 -1.41092230 +1 2.46558354 +1 0.1680 H 4.39159461 +1 -2.92025132 +1 1.55368701 +1 0.1867 N -1.23437530 +1 -2.69742188 +1 0.52467586 +1 0.8822 O -2.11871213 +1 -0.09444814 +1 -3.85043621 +1 -0.0768 O -1.81283862 +1 -3.62263772 +1 0.87521740 +1 -0.0725 N 4.60925564 +1 0.31584803 +1 0.37652433 +1 -0.2555