SUMMARY OF AM1 CALCULATION, Site No: 6270 MOPAC2009 (Version: 9.265L) Mon Sep 28 15:48:53 2009 Empirical Formula: C15 H15 N5 O8 Yb = 44 atoms AM1 SPARKLE CHARGE=1.0 BFGS GNORM=0.25 XYZ Ytterbium complex, CCDC: EFIZUO PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 76.85284 KCAL = 321.55228 KJ TOTAL ENERGY = -5755.95256 EV ELECTRONIC ENERGY = -44768.33606 EV CORE-CORE REPULSION = 39012.38350 EV GRADIENT NORM = 0.23470 DIPOLE = 4.90848 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 75 CHARGE ON SYSTEM = 1 IONIZATION POTENTIAL = 12.937535 EV HOMO LUMO ENERGIES (EV) = -12.938 -4.761 MOLECULAR WEIGHT = 566.352 COSMO AREA = 345.61 SQUARE ANGSTROMS COSMO VOLUME = 436.64 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 14 H 32 11.68043 H 43 H 24 9.07139 O 39 O 40 6.58296 SCF CALCULATIONS = 260 COMPUTATION TIME = 17.792 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLE CHARGE=1.0 BFGS GNORM=0.25 XYZ Ytterbium complex, CCDC: EFIZUO Yb -0.06697563 +1 -0.01615452 +1 0.00562352 +1 3.0000 O 2.26835407 +1 0.25109190 +1 -0.00337441 +1 -0.5938 O 0.28357816 +1 2.27722910 +1 0.12051343 +1 -0.5816 O -1.12407285 +1 0.61240599 +1 1.91833886 +1 -0.6906 O 0.52613137 +1 -1.20097788 +1 -1.84572887 +1 -0.6920 O 0.93045763 +1 0.88751090 +1 -1.83623339 +1 -0.7090 N 0.42549747 +1 -2.06144026 +1 1.21712845 +1 -0.4748 N -1.95579968 +1 0.78318549 +1 -1.29203778 +1 -0.4785 O 1.00742154 +1 0.72586087 +1 1.87232748 +1 -0.7189 N -1.89531589 +1 -1.59581348 +1 -0.05235052 +1 -0.4556 C -2.03133566 +1 1.96972753 +1 -1.96194318 +1 0.0212 H -1.12271446 +1 2.61482757 +1 -1.95290714 +1 0.1898 C -3.14992263 +1 2.44195952 +1 -2.67284089 +1 -0.1477 H -3.09529882 +1 3.41925841 +1 -3.17859283 +1 0.1833 C -4.29182318 +1 1.65814711 +1 -2.72287629 +1 -0.0246 H -5.19340786 +1 1.98935973 +1 -3.26518068 +1 0.1777 C -4.27526729 +1 0.41858348 +1 -2.06740935 +1 -0.1278 H -5.17237017 +1 -0.21739507 +1 -2.10429429 +1 0.1706 C -3.12807867 +1 0.01265234 +1 -1.38579102 +1 0.0504 C -3.08560632 +1 -1.31986718 +1 -0.70166488 +1 0.0912 C -4.17133937 +1 -2.20762785 +1 -0.73418446 +1 -0.1292 H -5.10357185 +1 -1.95260825 +1 -1.25978136 +1 0.1756 C -4.05905975 +1 -3.43744321 +1 -0.08616031 +1 -0.0265 H -4.90147871 +1 -4.15063519 +1 -0.09462147 +1 0.1789 C -2.87175963 +1 -3.75816574 +1 0.57169483 +1 -0.1293 H -2.77886186 +1 -4.72695619 +1 1.08474986 +1 0.1755 C -1.81927433 +1 -2.83055692 +1 0.56721824 +1 0.0920 C -0.51462632 +1 -3.10595174 +1 1.25148350 +1 0.0554 C -0.29078880 +1 -4.33676173 +1 1.86982287 +1 -0.1277 H -1.05374364 +1 -5.12956138 +1 1.85505996 +1 0.1712 C 0.92586374 +1 -4.57495481 +1 2.52376063 +1 -0.0237 H 1.11425420 +1 -5.54376653 +1 3.01626475 +1 0.1782 C 1.87296907 +1 -3.56233262 +1 2.53628016 +1 -0.1461 H 2.84257217 +1 -3.68241202 +1 3.04547722 +1 0.1833 C 1.57991384 +1 -2.35097222 +1 1.88515253 +1 0.0178 H 2.35341575 +1 -1.55208520 +1 1.92939536 +1 0.1789 N 0.61619831 +1 -0.13465010 +1 -2.48012183 +1 0.6327 N -0.04297487 +1 0.58368555 +1 2.53075720 +1 0.6462 O -0.00517761 +1 0.45253512 +1 3.71121530 +1 -0.2331 O 0.45386995 +1 -0.09401687 +1 -3.65622919 +1 -0.2266 H 1.23868823 +1 2.17638494 +1 0.03767622 +1 0.2581 H 0.13862690 +1 3.21820267 +1 0.35043897 +1 0.3161 H 2.90095058 +1 0.40863104 +1 0.73388040 +1 0.2960 H 2.86093832 +1 0.33828559 +1 -0.78289445 +1 0.2972