SUMMARY OF AM1 CALCULATION, Site No: 6270 MOPAC2009 (Version: 9.265L) Mon Sep 28 15:28:43 2009 Empirical Formula: C13 H16 N8 O9 Nd = 47 atoms AM1 SPARKLE CHARGE=1.0 BFGS GNORM=0.25 XYZ Neodymium complex, CCDC: DUCMAP PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -127.96671 KCAL = -535.41273 KJ TOTAL ENERGY = -6459.33785 EV ELECTRONIC ENERGY = -50658.47017 EV CORE-CORE REPULSION = 44199.13232 EV GRADIENT NORM = 0.22082 DIPOLE = 4.47054 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 82 CHARGE ON SYSTEM = 1 IONIZATION POTENTIAL = 13.220878 EV HOMO LUMO ENERGIES (EV) = -13.221 -4.418 MOLECULAR WEIGHT = 572.558 COSMO AREA = 381.70 SQUARE ANGSTROMS COSMO VOLUME = 479.75 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 38 H 32 11.81363 H 37 H 44 10.10341 O 14 O 16 7.91817 SCF CALCULATIONS = 649 COMPUTATION TIME = 49.827 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLE CHARGE=1.0 BFGS GNORM=0.25 XYZ Neodymium complex, CCDC: DUCMAP Nd -0.12110152 +1 -0.06844992 +1 -0.03688650 +1 3.0000 O 2.40663904 +1 0.22690487 +1 0.14095258 +1 -0.5644 O 0.21941954 +1 2.43858796 +1 -0.35977530 +1 -0.5639 O 0.95305955 +1 1.00163976 +1 -2.08660375 +1 -0.5576 N -2.22067015 +1 -1.31511142 +1 0.74325713 +1 -0.5701 O 1.00892700 +1 0.50400121 +1 2.10333519 +1 -0.7048 O -0.75709097 +1 1.57196936 +1 1.71849532 +1 -0.7094 N -2.41712258 +1 0.92144336 +1 -0.86038668 +1 -0.3869 O -0.48137464 +1 -1.58432466 +1 -1.96863728 +1 -0.6911 N 0.28790436 +1 -2.34422236 +1 1.21406098 +1 -0.3968 O 1.52566230 +1 -1.35034032 +1 -1.39360460 +1 -0.7246 N 0.19829977 +1 1.36434792 +1 2.49046047 +1 0.6901 N 0.69846353 +1 -1.93955566 +1 -2.11933638 +1 0.6927 O 0.32992414 +1 1.95236358 +1 3.51182818 +1 -0.2664 N -5.59781379 +1 -3.27440682 +1 2.06211995 +1 -0.2917 O 1.02562495 +1 -2.77062129 +1 -2.89995792 +1 -0.2704 N -4.64339922 +1 -1.48318564 +1 0.82179853 +1 -0.2353 C -0.63359580 +1 -4.19541871 +1 2.52148018 +1 -0.0898 H -1.50645192 +1 -4.71294819 +1 2.95188649 +1 0.1879 C -0.78001929 +1 -3.03068174 +1 1.75785261 +1 0.0221 C -2.16110501 +1 -2.49027962 +1 1.47936211 +1 0.2033 C -3.50095803 +1 -0.88799303 +1 0.42672359 +1 0.2049 C 1.50614444 +1 -2.88032828 +1 1.42800334 +1 0.0053 C -4.48272083 +1 -2.64079643 +1 1.60651085 +1 0.2441 H 2.37094473 +1 -2.35427737 +1 0.97100730 +1 0.1796 C -3.59736730 +1 0.33993319 +1 -0.44743696 +1 0.0406 C -2.53995402 +1 2.00509099 +1 -1.65518028 +1 -0.0207 H -1.59826876 +1 2.48706525 +1 -1.98911119 +1 0.1645 C -3.76787304 +1 2.55658461 +1 -2.07081244 +1 -0.1356 H -3.77803270 +1 3.44293449 +1 -2.72328047 +1 0.1760 C -4.94361492 +1 1.95692431 +1 -1.63834968 +1 -0.0527 H -5.92838546 +1 2.35432932 +1 -1.93595042 +1 0.1755 C -4.86136107 +1 0.82812300 +1 -0.81071652 +1 -0.0905 H -5.78586190 +1 0.34076152 +1 -0.45929906 +1 0.1909 C 1.74048607 +1 -4.05404332 +1 2.17649083 +1 -0.1326 H -6.50146011 +1 -2.92495248 +1 1.83673854 +1 0.2710 H -5.51683133 +1 -4.10170781 +1 2.60878491 +1 0.2716 H 2.76995939 +1 -4.42316466 +1 2.30269830 +1 0.1784 C 0.65483472 +1 -4.71165043 +1 2.73527623 +1 -0.0555 H 0.78942392 +1 -5.62730380 +1 3.33474700 +1 0.1742 N -3.22490407 +1 -3.17904110 +1 1.93675134 +1 -0.2325 H 0.86372867 +1 1.29773103 +1 -3.00426666 +1 0.2829 H 3.13280058 +1 -0.25008733 +1 -0.29099559 +1 0.2805 H 0.78456056 +1 3.00622691 +1 -0.90350787 +1 0.2733 H 1.86801106 +1 0.69770359 +1 -2.01228615 +1 0.2693 H -0.21300546 +1 3.04256523 +1 0.26313198 +1 0.2831 H 2.81135495 +1 0.62194036 +1 0.92806991 +1 0.2815