SUMMARY OF AM1 CALCULATION MOPAC2009 (Version: 9.189L) Tue Oct 13 20:58:56 2009 Empirical Formula: C8 H26 O9 Tm = 44 atoms AM1 SPARKLE CHARGE=3.0 BFGS GNORM=0.25 XYZ Thulium complex, CCDC: KITHAW PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 178.25488 KCAL = 745.81843 KJ TOTAL ENERGY = -4285.59184 EV ELECTRONIC ENERGY = -29265.93359 EV CORE-CORE REPULSION = 24980.34175 EV GRADIENT NORM = 0.23689 DIPOLE = 1.59056 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 56 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 21.168919 EV HOMO LUMO ENERGIES (EV) = -21.169 -8.607 MOLECULAR WEIGHT = 435.222 COSMO AREA = 282.40 SQUARE ANGSTROMS COSMO VOLUME = 350.39 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 44 H 33 8.68284 H 30 H 38 7.42288 H 26 H 28 6.51122 SCF CALCULATIONS = 392 COMPUTATION TIME = 10.497 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLE CHARGE=3.0 BFGS GNORM=0.25 XYZ Thulium complex, CCDC: KITHAW Tm -0.08183261 +1 -0.04349938 +1 0.03402266 +1 3.0000 O 2.24165182 +1 -0.05774008 +1 -0.44534926 +1 -0.6156 O 0.99989083 +1 2.05962742 +1 -0.07011344 +1 -0.6248 O 0.51417271 +1 -1.97961228 +1 -1.19651304 +1 -0.6317 O -1.92038034 +1 -1.52168501 +1 -0.11351517 +1 -0.6364 O 0.46772412 +1 0.46781453 +1 -2.19602434 +1 -0.5959 O 0.07068860 +1 0.01648714 +1 2.45240364 +1 -0.5897 O 1.29742906 +1 -1.68232956 +1 1.13610703 +1 -0.6119 O -1.41615380 +1 1.62229815 +1 1.18183505 +1 -0.5905 O -1.50629488 +1 1.40304692 +1 -1.30514802 +1 -0.5853 C -0.27010431 +1 0.96666200 +1 -3.34969273 +1 0.0100 C -1.42992842 +1 1.75095731 +1 -2.74742898 +1 -0.0334 C -2.73571391 +1 2.06617914 +1 -0.80472074 +1 -0.0240 C -2.44493009 +1 2.52008321 +1 0.61397150 +1 -0.0234 C -1.27521490 +1 2.02148570 +1 2.60470803 +1 -0.0170 C -0.78291924 +1 0.80787123 +1 3.36912218 +1 -0.0177 C 0.99482600 +1 -0.74950654 +1 3.32066388 +1 -0.0191 C 1.39250157 +1 -2.00674733 +1 2.56824844 +1 -0.0217 H 1.21469936 +1 1.04181071 +1 -2.00833616 +1 0.2650 H 1.86811296 +1 -2.38774956 +1 0.73623962 +1 0.3135 H 0.58034943 +1 -2.92885771 +1 -1.48915597 +1 0.3581 H 1.11374078 +1 -1.50063480 +1 -1.78039687 +1 0.2723 H 2.48621034 +1 0.04245707 +1 0.47988541 +1 0.2598 H 3.10617084 +1 -0.09255258 +1 -0.93627590 +1 0.3567 H -1.59633849 +1 -2.01312924 +1 -0.87260376 +1 0.2635 H -2.78924196 +1 -1.95712721 +1 0.11732858 +1 0.3693 H 0.16626162 +1 2.54311061 +1 -0.12103388 +1 0.2625 H 1.70954895 +1 2.75712079 +1 -0.06683149 +1 0.3593 H 0.38700882 +1 1.59986142 +1 -3.99920716 +1 0.1752 H -0.59633977 +1 0.04726597 +1 -3.90458785 +1 0.1636 H -2.40376687 +1 1.46899983 +1 -3.22758029 +1 0.1640 H -1.25945251 +1 2.85752417 +1 -2.80707494 +1 0.1454 H -3.00125999 +1 2.95197960 +1 -1.44102953 +1 0.1760 H -3.54505477 +1 1.29260929 +1 -0.86150460 +1 0.1452 H -3.37696354 +1 2.44803210 +1 1.23679382 +1 0.1689 H -2.02165033 +1 3.55814183 +1 0.65156324 +1 0.1420 H -0.54127907 +1 2.86843148 +1 2.61117349 +1 0.1371 H -2.26589902 +1 2.35137086 +1 3.01689588 +1 0.1750 H -1.61550378 +1 0.12642105 +1 3.68478961 +1 0.1491 H -0.18061947 +1 1.14280645 +1 4.25605397 +1 0.1713 H 1.86313766 +1 -0.07039537 +1 3.52351133 +1 0.1414 H 0.47752346 +1 -1.02943899 +1 4.27750211 +1 0.1727 H 0.69013763 +1 -2.86190947 +1 2.75506573 +1 0.1522 H 2.44736703 +1 -2.30088493 +1 2.81473736 +1 0.1694