SUMMARY OF PM6 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 20:28:43 2010 Empirical Formula: C18 H34 N8 O2 Gd = 63 atoms PM6 SPARKLE CHARGE=3 BFGS GNORM=0.25 XYZ Gadolinium complex, CCDC: GIDQUF PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 538.35991 KCAL = 2252.49788 KJ TOTAL ENERGY = -4703.98634 EV ELECTRONIC ENERGY = -49453.53843 EV CORE-CORE REPULSION = 44749.55209 EV GRADIENT NORM = 0.24610 DIPOLE = 1.28020 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 79 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 17.768125 EV HOMO LUMO ENERGIES (EV) = -17.768-10.490 MOLECULAR WEIGHT = 551.769 COSMO AREA = 348.54 SQUARE ANGSTROMS COSMO VOLUME = 510.58 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 25 H 30 9.49062 H 47 H 37 8.52489 H 52 H 16 7.70673 SCF CALCULATIONS = 198 COMPUTATION TIME = 16.198 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM6 SPARKLE CHARGE=3 BFGS GNORM=0.25 XYZ Gadolinium complex, CCDC: GIDQUF Gd -0.09557864 +1 -0.01073727 +1 -0.21650043 +1 3.0000 O 2.36794055 +1 -0.02729289 +1 0.10691707 +1 -0.8005 O -1.89913768 +1 1.68240357 +1 -0.21943379 +1 -0.8001 N 0.70060038 +1 -2.22845468 +1 0.60336988 +1 -0.5740 N 1.24906423 +1 -1.32975187 +1 -1.79875890 +1 -0.6069 N -1.66599747 +1 -0.19206007 +1 1.72147920 +1 -0.5721 N -2.07466817 +1 -1.44568633 +1 -0.53898454 +1 -0.6053 N 0.52138388 +1 2.04030860 +1 -1.45598702 +1 -0.6089 N 1.03059656 +1 1.79299657 +1 1.13595951 +1 -0.5581 N 0.78963952 +1 -0.58711883 +1 3.02106096 +1 -0.4160 N -0.98986502 +1 0.01435316 +1 -2.65069914 +1 -0.5227 C -0.39245687 +1 -0.31766499 +1 3.88317058 +1 -0.1292 H -3.38185728 +1 -2.42278708 +1 -2.02428336 +1 0.1856 H -0.14903187 +1 0.26828922 +1 4.80368126 +1 0.1712 C -1.43545365 +1 0.46370338 +1 3.04888808 +1 -0.1473 H -2.37276029 +1 0.56146598 +1 3.65282489 +1 0.1741 C 0.16400277 +1 2.20392406 +1 -2.89924154 +1 -0.1386 H -1.99238954 +1 1.93920650 +1 -2.61114720 +1 0.1426 C -2.68098034 +1 -1.02304490 +1 1.70438682 +1 0.1109 H -3.36231308 +1 -1.26837271 +1 2.54310282 +1 0.2070 C -2.96369848 +1 -1.68421064 +1 0.39001026 +1 0.1446 H -3.89655550 +1 -2.27448021 +1 0.30420591 +1 0.2084 C -2.39523312 +1 -1.90543659 +1 -1.92418538 +1 -0.1270 C -2.37450194 +1 -0.62843680 +1 -2.77241226 +1 -0.1568 H -2.65246847 +1 -0.86338162 +1 -3.82966673 +1 0.1858 H -0.83935164 +1 -1.26577733 +1 4.26359499 +1 0.1656 H -3.15880941 +1 0.08401694 +1 -2.42724001 +1 0.1685 C 1.87181131 +1 0.42518395 +1 3.12071540 +1 -0.1136 H 2.75435047 +1 0.08220616 +1 2.51910219 +1 0.1260 H 2.26053985 +1 0.56555128 +1 4.16360062 +1 0.1784 C 1.36239229 +1 1.77775974 +1 2.60288169 +1 -0.1544 H 0.43432883 +1 2.09473762 +1 3.15285047 +1 0.1850 H 2.12327186 +1 2.55627532 +1 2.87642786 +1 0.1768 C 1.44426816 +1 2.89381656 +1 0.55175853 +1 0.1032 H 2.00202141 +1 3.72970720 +1 1.02432589 +1 0.2082 C 1.12763561 +1 3.05793806 +1 -0.89848159 +1 0.1472 H 1.41929451 +1 4.01577508 +1 -1.37431343 +1 0.2087 H 0.05157568 +1 3.27273088 +1 -3.21516542 +1 0.1868 H 1.00283812 +1 1.80832512 +1 -3.52856632 +1 0.1854 C -1.14186519 +1 1.45009607 +1 -3.14704095 +1 -0.1471 H -1.09922788 +1 1.51266045 +1 2.86723459 +1 0.1624 H -1.41404746 +1 1.50743917 +1 -4.23166596 +1 0.1889 C 1.24611717 +1 -2.00114425 +1 3.04455011 +1 -0.1313 H 1.10314744 +1 -2.50038124 +1 4.03676147 +1 0.1760 H 2.33713432 +1 -2.08529629 +1 2.84414570 +1 0.1589 C 0.42993999 +1 -2.76262783 +1 1.97910585 +1 -0.1301 H 0.65417276 +1 -3.85578728 +1 2.07106158 +1 0.1723 H -0.66193309 +1 -2.67597472 +1 2.17240902 +1 0.1616 C 1.47064751 +1 -2.99293390 +1 -0.13287752 +1 0.1185 H 1.92653286 +1 -3.96117196 +1 0.15370892 +1 0.2055 C 1.74185252 +1 -2.51108731 +1 -1.52811797 +1 0.1481 H 2.30137580 +1 -3.18613929 +1 -2.20304627 +1 0.2057 C 1.33753636 +1 -0.83398867 +1 -3.20188744 +1 -0.1361 H 1.91528515 +1 -1.49608575 +1 -3.89464055 +1 0.1853 H 1.87879426 +1 0.14180704 +1 -3.21630497 +1 0.1715 C -0.11444242 +1 -0.71800309 +1 -3.67818097 +1 -0.1493 H -0.14074584 +1 -0.22423089 +1 -4.68071327 +1 0.1798 H -0.51835348 +1 -1.74266984 +1 -3.86607465 +1 0.1728 H -2.19137125 +1 2.25602027 +1 -0.99080380 +1 0.3913 H -2.51722084 +1 1.98287814 +1 0.50333560 +1 0.3979 H 3.13363638 +1 -0.00008498 +1 -0.52197355 +1 0.3896 H 2.82973292 +1 -0.06151396 +1 1.00845746 +1 0.3906 H -1.63875320 +1 -2.65861861 +1 -2.24798186 +1 0.1785