SUMMARY OF AM1 CALCULATION MOPAC2009 (Version: 9.189L) Tue Oct 13 20:58:19 2009 Empirical Formula: C12 H12 O15 Sm = 40 atoms AM1 SPARKLE CHARGE=-3.0 BFGS GNORM=0.25 XYZ Samarium complex, CCDC: FUHQOO PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -783.41374 KCAL = -3277.80311 KJ TOTAL ENERGY = -6559.04468 EV ELECTRONIC ENERGY = -45852.06703 EV CORE-CORE REPULSION = 39293.02235 EV GRADIENT NORM = 0.23796 DIPOLE = 0.06106 DEBYE POINT GROUP: D3 NO. OF FILLED LEVELS = 78 CHARGE ON SYSTEM = -3 IONIZATION POTENTIAL = 1.628005 EV HOMO LUMO ENERGIES (EV) = -1.628 10.296 MOLECULAR WEIGHT = 546.578 COSMO AREA = 348.47 SQUARE ANGSTROMS COSMO VOLUME = 435.59 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance O 27 O 19 9.06296 O 28 O 25 9.06290 O 22 O 11 9.05724 SCF CALCULATIONS = 212 COMPUTATION TIME = 10.182 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLE CHARGE=-3.0 BFGS GNORM=0.25 XYZ Samarium complex, CCDC: FUHQOO Sm -0.00570865 +1 0.04515100 +1 0.01021616 +1 3.0000 O 2.43039660 +1 0.14992976 +1 0.15490840 +1 -0.7379 O -2.06974273 +1 1.34256961 +1 -0.14305863 +1 -0.7382 O -1.39094011 +1 -1.51620350 +1 1.27863783 +1 -0.7383 O 0.42160979 +1 -2.00480702 +1 -1.24754286 +1 -0.7381 O 0.34568784 +1 1.12711365 +1 -2.15109296 +1 -0.7381 O 0.23470551 +1 1.17024533 +1 2.16471392 +1 -0.7381 O 0.64436547 +1 2.48611114 +1 0.00283807 +1 -0.3945 O 1.15703406 +1 -1.57490906 +1 1.56062522 +1 -0.3946 O -1.81107880 +1 -0.78290954 +1 -1.55076306 +1 -0.3947 O 0.86122118 +1 2.80678335 +1 -3.53855154 +1 -0.5251 C -1.67233998 +1 -1.91761490 +1 -2.40722870 +1 -0.0691 C -0.32367472 +1 -2.58052766 +1 -2.10797773 +1 0.3910 C 0.92614026 +1 3.23808098 +1 -1.17850193 +1 -0.0689 C 0.69755329 +1 2.32955357 +1 -2.39108433 +1 0.3911 C 2.57548382 +1 -1.68212091 +1 1.69122978 +1 -0.0691 C 3.21908052 +1 -0.58374472 +1 0.83829813 +1 0.3910 C -3.11328729 +1 1.10017553 +1 -0.83555683 +1 0.3910 O 0.64436315 +1 2.88665635 +1 3.54254244 +1 -0.5250 C -3.09405593 +1 -0.17082789 +1 -1.69124609 +1 -0.0690 C -1.02448661 +1 -2.40478299 +1 2.11743783 +1 0.3910 O -1.80520238 +1 -3.17951222 +1 2.71867043 +1 -0.5250 C 0.47895273 +1 -2.51901929 +1 2.39072829 +1 -0.0689 C 0.53388920 +1 2.38824904 +1 2.39774656 +1 0.3911 O 4.46654958 +1 -0.46225599 +1 0.85624448 +1 -0.5250 C 0.77327168 +1 3.28609559 +1 1.17924064 +1 -0.0690 O -0.02678403 +1 -3.63830585 +1 -2.71138422 +1 -0.5250 O -4.13476815 +1 1.82622085 +1 -0.86032826 +1 -0.5251 H -1.70610164 +1 -1.57634928 +1 -3.47357627 +1 0.0719 H -2.50669699 +1 -2.63789521 +1 -2.20896870 +1 0.0668 H 1.99195918 +1 3.58122202 +1 -1.14921504 +1 0.0707 H 0.24045456 +1 4.12241169 +1 -1.22725353 +1 0.0676 H 2.90119294 +1 -2.69077388 +1 1.32910508 +1 0.0717 H 2.86035629 +1 -1.55077696 +1 2.76639043 +1 0.0668 H -3.88013282 +1 -0.88620396 +1 -1.33768072 +1 0.0714 H -3.26769277 +1 0.08754496 +1 -2.76708340 +1 0.0671 H 0.69527751 +1 -2.28329877 +1 3.46411510 +1 0.0702 H 0.83540761 +1 -3.55221595 +1 2.14636547 +1 0.0681 H 0.01086327 +1 4.10615999 +1 1.14949273 +1 0.0706 H 1.80402475 +1 3.72245166 +1 1.22032090 +1 0.0678