SUMMARY OF PM3 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 18:31:34 2010 Empirical Formula: C21 H29 N10 O10 Nd = 71 atoms PM3 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Neodymium complex, CCDC: SUXCAP PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -202.66315 KCAL = -847.94261 KJ TOTAL ENERGY = -7531.02427 EV ELECTRONIC ENERGY = -80742.30296 EV CORE-CORE REPULSION = 73211.27870 EV GRADIENT NORM = 0.24894 DIPOLE = 18.71448 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 113 IONIZATION POTENTIAL = 10.832769 EV HOMO LUMO ENERGIES (EV) = -10.833 -2.783 MOLECULAR WEIGHT = 725.761 COSMO AREA = 517.64 SQUARE ANGSTROMS COSMO VOLUME = 682.01 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 29 H 61 15.20894 H 68 H 36 12.39482 H 51 O 47 8.99707 SCF CALCULATIONS = 1268 COMPUTATION TIME = 2 MINUTES AND 47.032 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM3 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Neodymium complex, CCDC: SUXCAP Nd -0.04674470 +1 0.25613191 +1 -0.00226482 +1 3.0000 O 2.43235702 +1 0.43573703 +1 0.09868482 +1 -0.9251 O 0.34019829 +1 2.41225894 +1 1.21577656 +1 -0.8908 O -1.28872759 +1 -1.00188936 +1 1.84745857 +1 -0.5416 O -1.26359984 +1 1.33953855 +1 1.89469189 +1 -0.9758 O 1.55262824 +1 -0.15182842 +1 1.85927403 +1 -0.9569 N -1.88898907 +1 -1.28452627 +1 -1.01810755 +1 -0.2967 O 0.53630100 +1 -0.38818780 +1 -2.34707725 +1 -0.9564 O 0.26353390 +1 1.61770775 +1 -2.07369599 +1 -0.9242 N 0.59554628 +1 -2.26531658 +1 -0.29772393 +1 -0.3059 N -2.27248372 +1 1.41223432 +1 -0.74423039 +1 -0.3116 N -0.55817650 +1 2.38766733 +1 2.08641406 +1 1.4847 N 2.65047269 +1 0.15167974 +1 1.30525161 +1 1.4834 N 0.62858448 +1 0.74442408 +1 -2.90399568 +1 1.4745 N -2.42526492 +1 2.70588922 +1 -0.65101735 +1 0.1126 N 1.79854873 +1 -2.70535719 +1 -0.04236705 +1 0.1002 O -0.77016369 +1 3.19333081 +1 2.94280251 +1 -0.5912 H -4.67343452 +1 -3.63534168 +1 -2.44647348 +1 0.1246 C -3.31207063 +1 0.65991230 +1 -1.25309297 +1 0.0197 C -3.12067297 +1 -0.79585683 +1 -1.38956860 +1 0.0505 C -4.63404515 +1 2.57300608 +1 -1.55337519 +1 0.0170 C -3.55512634 +1 3.34494031 +1 -1.03974160 +1 -0.1066 C -4.13361327 +1 -1.61531606 +1 -1.89592011 +1 -0.0809 C -3.64321835 +1 4.83313851 +1 -0.91464657 +1 -0.0390 H -4.46927993 +1 5.06322435 +1 -0.20763259 +1 0.0679 H -3.96911709 +1 5.23474676 +1 -1.89837809 +1 0.0654 C -2.37563494 +1 5.52865582 +1 -0.47302706 +1 -0.1201 H -2.06095192 +1 5.22167398 +1 0.53333708 +1 0.0669 H -2.53059086 +1 6.61561982 +1 -0.44781946 +1 0.0476 H -1.53631003 +1 5.33304255 +1 -1.15385925 +1 0.0679 C -5.91341736 +1 3.20792537 +1 -1.98868753 +1 -0.0636 H -5.67245466 +1 3.91629949 +1 -2.81142361 +1 0.0804 H -6.27910799 +1 3.84059986 +1 -1.15066076 +1 0.0781 C -7.00193242 +1 2.25639547 +1 -2.42929827 +1 -0.1042 H -6.69820891 +1 1.65171474 +1 -3.29392403 +1 0.0516 H -7.90078593 +1 2.81568820 +1 -2.72149946 +1 0.0490 H -7.29376785 +1 1.56373244 +1 -1.62909319 +1 0.0496 H -5.10780962 +1 -1.18883025 +1 -2.17231570 +1 0.1488 C -3.89071580 +1 -2.97533134 +1 -2.05357199 +1 -0.0252 H -1.47018650 +1 -0.29755585 +1 2.47796107 +1 0.2981 C -1.35553368 +1 -2.21469397 +1 2.56940284 +1 0.1301 H -1.03300580 +1 -2.97649025 +1 1.83904762 +1 0.0271 H -2.41677410 +1 -2.41274716 +1 2.81323178 +1 0.0334 C -0.48534011 +1 -2.20511737 +1 3.81146027 +1 -0.1763 H 0.55776363 +1 -1.94316653 +1 3.58313646 +1 0.0890 O 3.71895316 +1 0.12863219 +1 1.84338340 +1 -0.6000 O 0.94685493 +1 0.93257083 +1 -4.04126997 +1 -0.5939 C -2.64256232 +1 -3.48690391 +1 -1.72160345 +1 -0.0841 C -1.66129485 +1 -2.62640828 +1 -1.21532918 +1 0.0683 C -0.30825931 +1 -3.12360205 +1 -0.89370011 +1 0.0347 H -0.84527558 +1 -1.48059625 +1 4.55514260 +1 0.0594 N -4.48192059 +1 1.22920736 +1 -1.64537183 +1 -0.0568 C 2.20755826 +1 -3.95896952 +1 -0.35408059 +1 -0.1073 C 1.28119186 +1 -4.84666770 +1 -0.96924963 +1 0.0166 N 0.02686490 +1 -4.40057177 +1 -1.21870197 +1 -0.0588 C 1.66150702 +1 -6.24190720 +1 -1.34145459 +1 -0.0634 H 2.50916888 +1 -6.17629302 +1 -2.05836382 +1 0.0818 H 2.07722618 +1 -6.73408451 +1 -0.43531890 +1 0.0759 C 0.55576705 +1 -7.08962172 +1 -1.92722294 +1 -0.1043 H 0.15652027 +1 -6.66372499 +1 -2.85714357 +1 0.0537 H 0.93104664 +1 -8.09449490 +1 -2.16284576 +1 0.0488 H -0.28548553 +1 -7.20953371 +1 -1.23211570 +1 0.0475 C 3.60918004 +1 -4.38395229 +1 -0.04901256 +1 -0.0394 H 3.55423197 +1 -5.26352028 +1 0.62823977 +1 0.0638 H 4.05695878 +1 -4.76053497 +1 -0.99408194 +1 0.0680 C 4.50353764 +1 -3.32524419 +1 0.55364415 +1 -0.1221 H 4.12788337 +1 -2.96173503 +1 1.51949405 +1 0.0658 H 5.50774614 +1 -3.73419248 +1 0.72863694 +1 0.0486 H 4.61725072 +1 -2.45323428 +1 -0.10451460 +1 0.0710 H -2.42504265 +1 -4.55461366 +1 -1.86363980 +1 0.1487 H -0.48776085 +1 -3.19395480 +1 4.28610649 +1 0.0514