SUMMARY OF AM1 CALCULATION, Site No: 6270 MOPAC2009 (Version: 9.265L) Fri Oct 16 14:10:26 2009 Empirical Formula: C15 H15 N5 O8 Ho = 44 atoms AM1 SPARKLE CHARGE=1.0 BFGS GNORM=0.25 XYZ Holmium complex, CCDC: XAWVOG PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 61.82827 KCAL = 258.68949 KJ TOTAL ENERGY = -5755.32788 EV ELECTRONIC ENERGY = -44411.89417 EV CORE-CORE REPULSION = 38656.56629 EV GRADIENT NORM = 0.24014 DIPOLE = 3.47853 DEBYE POINT GROUP: C2 NO. OF FILLED LEVELS = 75 CHARGE ON SYSTEM = 1 IONIZATION POTENTIAL = 12.836654 EV HOMO LUMO ENERGIES (EV) = -12.837 -4.677 MOLECULAR WEIGHT = 558.242 COSMO AREA = 349.35 SQUARE ANGSTROMS COSMO VOLUME = 444.35 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 39 H 34 11.76625 H 43 H 31 9.44856 O 29 O 28 6.68681 SCF CALCULATIONS = 228 COMPUTATION TIME = 16.313 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLE CHARGE=1.0 BFGS GNORM=0.25 XYZ Holmium complex, CCDC: XAWVOG Ho 0.05578508 +1 0.04064506 +1 0.01860979 +1 3.0000 O 2.40532695 +1 0.39096210 +1 -0.09908066 +1 -0.5904 O 0.79745503 +1 2.29645162 +1 0.15326227 +1 -0.5905 O 0.71469401 +1 -1.36746235 +1 1.73296270 +1 -0.6833 O -1.21472116 +1 0.93553070 +1 -1.69611137 +1 -0.6833 O 0.88408985 +1 0.73720122 +1 -2.03198130 +1 -0.7049 O 0.86551577 +1 0.73380412 +1 2.07778461 +1 -0.7048 N -1.85888274 +1 -1.58716312 +1 0.00856480 +1 -0.4305 N -1.94401157 +1 0.72986829 +1 1.38556445 +1 -0.4526 N 0.42164848 +1 -2.03570682 +1 -1.35890878 +1 -0.4522 C -3.05945614 +1 -1.35684722 +1 0.68225926 +1 0.0843 C -4.13407489 +1 -2.25588717 +1 0.71416786 +1 -0.1338 C -4.03749117 +1 -3.45935592 +1 0.02035225 +1 -0.0262 C -2.86776787 +1 -3.73778963 +1 -0.68206702 +1 -0.1339 C -1.81822202 +1 -2.80895481 +1 -0.66502270 +1 0.0846 C -3.12863674 +1 -0.04750735 +1 1.41396239 +1 0.0490 C -4.30676465 +1 0.32616908 +1 2.05856238 +1 -0.1315 C -4.36024136 +1 1.52518394 +1 2.78124377 +1 -0.0241 C -3.21443666 +1 2.30074583 +1 2.83225677 +1 -0.1493 C -2.06892276 +1 1.87014584 +1 2.14120678 +1 0.0144 C -0.54012939 +1 -3.07558357 +1 -1.40687324 +1 0.0489 C -0.36869367 +1 -4.28282255 +1 -2.08231102 +1 -0.1315 C 0.80671604 +1 -4.52108651 +1 -2.80640204 +1 -0.0242 C 1.76646187 +1 -3.52350040 +1 -2.82659880 +1 -0.1492 C 1.53055813 +1 -2.33679670 +1 -2.11154630 +1 0.0147 N -0.28258080 +1 0.66116348 +1 -2.47227469 +1 0.6167 N 0.59263167 +1 -0.40553441 +1 2.51175262 +1 0.6165 O 0.30987467 +1 -0.56868234 +1 3.65764180 +1 -0.2190 O -0.48464403 +1 0.41851636 +1 -3.62113916 +1 -0.2190 H -5.05135623 +1 -2.03396184 +1 1.27964506 +1 0.1746 H -4.87310512 +1 -4.18002808 +1 0.02719723 +1 0.1781 H -2.78905027 +1 -4.68288392 +1 -1.23952306 +1 0.1744 H -5.20865577 +1 -0.30251101 +1 2.01384284 +1 0.1697 H -5.28773488 +1 1.82920539 +1 3.29434760 +1 0.1769 H -3.17725651 +1 3.24352427 +1 3.40122646 +1 0.1816 H -1.17274322 +1 2.52546231 +1 2.23345647 +1 0.1800 H -1.14191182 +1 -5.06531113 +1 -2.06339213 +1 0.1696 H 0.95029303 +1 -5.47308877 +1 -3.34401075 +1 0.1769 H 2.70644154 +1 -3.63432546 +1 -3.39052985 +1 0.1816 H 2.32900606 +1 -1.56309437 +1 -2.18181068 +1 0.1796 H 2.41754975 +1 0.79395104 +1 0.77626938 +1 0.2584 H 3.34124161 +1 0.44533444 +1 -0.42505911 +1 0.3227 H 1.00717381 +1 3.20777450 +1 0.48596729 +1 0.3228 H 1.20438635 +1 2.24479161 +1 -0.71871095 +1 0.2584