SUMMARY OF PM6 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 17:39:47 2010 Empirical Formula: C32 H40 O8 Ce F12 = 93 atoms PM6 SPARKLE CHARGE=-1 BFGS GNORM=0.25 XYZ Cerium complex, CCDC: NOJTAH PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -1218.25045 KCAL = -5097.15989 KJ TOTAL ENERGY = -12503.03397 EV ELECTRONIC ENERGY = -129686.36885 EV CORE-CORE REPULSION = 117183.33488 EV GRADIENT NORM = 0.23388 DIPOLE = 12.46352 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 152 CHARGE ON SYSTEM = -1 IONIZATION POTENTIAL = 7.602883 EV HOMO LUMO ENERGIES (EV) = -7.603 1.904 MOLECULAR WEIGHT = 920.760 COSMO AREA = 635.90 SQUARE ANGSTROMS COSMO VOLUME = 946.73 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 36 F 54 12.30347 F 28 H 49 12.09591 F 29 H 86 11.49286 SCF CALCULATIONS = 703 COMPUTATION TIME = 2 MINUTES AND 53.696 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM6 SPARKLE CHARGE=-1 BFGS GNORM=0.25 XYZ Cerium complex, CCDC: NOJTAH Ce -0.01764657 +1 -0.01711622 +1 -0.01167993 +1 3.0000 O 2.54863009 +1 -0.00627482 +1 0.10937532 +1 -0.8523 O 0.33178449 +1 2.52489150 +1 -0.13620223 +1 -0.8524 O -1.01869554 +1 -1.67261576 +1 1.68069116 +1 -0.8222 O -1.77922794 +1 -0.78546726 +1 -1.71868828 +1 -0.8225 O 0.44869265 +1 0.40207724 +1 2.47800805 +1 -0.8625 O 0.47871360 +1 0.39374884 +1 -2.49708666 +1 -0.8619 O -1.99813210 +1 1.49560966 +1 0.63372631 +1 -0.8162 O 1.21644828 +1 -2.18594339 +1 -0.64435254 +1 -0.8160 C -3.32146545 +1 -1.54655969 +1 -3.32906687 +1 0.3773 C -1.97228267 +1 -0.86933866 +1 -2.94952729 +1 0.6429 C -1.13913440 +1 -0.43111338 +1 -3.96259833 +1 -0.7407 C 0.10046523 +1 0.19712364 +1 -3.67657400 +1 0.6953 C 1.03309170 +1 0.65801147 +1 -4.81853559 +1 0.1103 C 2.25400075 +1 1.37299483 +1 -4.22320904 +1 -0.4903 C 0.25409262 +1 1.62004304 +1 -5.72870559 +1 -0.5030 C 1.47866116 +1 -0.59263826 +1 -5.59148410 +1 -0.5048 C 2.39878549 +1 -4.11124856 +1 -1.30876766 +1 0.3767 C 2.36848938 +1 -2.64138874 +1 -0.79507184 +1 0.6391 C 3.56821819 +1 -1.99360643 +1 -0.56622952 +1 -0.7437 C 3.60083024 +1 -0.64986723 +1 -0.10834579 +1 0.6935 C 4.94837914 +1 0.06533726 +1 0.13694261 +1 0.1101 C 4.68433749 +1 1.50013543 +1 0.61297545 +1 -0.4925 C 5.72827778 +1 0.08671460 +1 -1.18689068 +1 -0.5033 C 5.71435975 +1 -0.71550528 +1 1.21588537 +1 -0.5035 F -3.19519580 +1 -2.66887615 +1 -4.05653202 +1 -0.1886 F -4.06817801 +1 -1.90983527 +1 -2.28380169 +1 -0.1539 F -4.13858394 +1 -0.77659713 +1 -4.06917437 +1 -0.1943 F 3.00586058 +1 -4.26703973 +1 -2.49858177 +1 -0.1955 F 3.04590658 +1 -4.97180145 +1 -0.50503438 +1 -0.1912 F 1.19347563 +1 -4.65913009 +1 -1.47958159 +1 -0.1545 H -1.42149853 +1 -0.57138399 +1 -5.00021632 +1 0.2115 H 2.94333981 +1 1.71172467 +1 -4.99835607 +1 0.1410 H 1.94791173 +1 2.23930191 +1 -3.62268502 +1 0.1645 H 2.79854635 +1 0.70972998 +1 -3.53723110 +1 0.1687 H 0.89091650 +1 2.00162361 +1 -6.53247733 +1 0.1519 H -0.61010647 +1 1.13249907 +1 -6.19384122 +1 0.1584 H -0.12225757 +1 2.48203288 +1 -5.16517665 +1 0.1597 H 2.16162118 +1 -0.33095482 +1 -6.40487015 +1 0.1522 H 2.00248117 +1 -1.29960256 +1 -4.93489824 +1 0.1664 H 0.62855715 +1 -1.12836681 +1 -6.02870946 +1 0.1599 H 4.50800226 +1 -2.50723304 +1 -0.73368697 +1 0.2107 H 5.61160873 +1 2.04110626 +1 0.80835491 +1 0.1414 H 4.10268991 +1 2.05966746 +1 -0.13246625 +1 0.1684 H 4.07689510 +1 1.50427151 +1 1.52809834 +1 0.1683 H 6.68069892 +1 0.61313002 +1 -1.07231416 +1 0.1524 H 5.94810836 +1 -0.92379703 +1 -1.54875645 +1 0.1581 H 5.15953568 +1 0.59869298 +1 -1.97279013 +1 0.1610 H 6.66760841 +1 -0.23148283 +1 1.44865914 +1 0.1524 H 5.13694535 +1 -0.77405188 +1 2.14672276 +1 0.1617 H 5.93042256 +1 -1.74284323 +1 0.90190208 +1 0.1585 C -1.11863997 +1 -1.87088860 +1 2.90942901 +1 0.6430 C -1.95454689 +1 -3.13215537 +1 3.27447824 +1 0.3773 F -3.01925084 +1 -2.89072382 +1 4.05765261 +1 -0.1898 F -2.45744261 +1 -3.78064864 +1 2.22158855 +1 -0.1537 F -1.26892474 +1 -4.07210024 +1 3.94840781 +1 -0.1932 C -0.57397914 +1 -1.11248660 +1 3.92970709 +1 -0.7407 C 0.20327009 +1 0.04205271 +1 3.65420453 +1 0.6954 C 0.77673574 +1 0.89999985 +1 4.80386704 +1 0.1104 C 1.59404165 +1 2.05908395 +1 4.21698132 +1 -0.4904 H 2.02965404 +1 2.68452693 +1 4.99797691 +1 0.1410 H 2.40242598 +1 1.68421608 +1 3.57565233 +1 0.1658 H 0.96880169 +1 2.69128441 +1 3.57218504 +1 0.1677 C 1.67845868 +1 0.00724307 +1 5.67046634 +1 -0.5033 H 2.12992230 +1 0.58021617 +1 6.48601778 +1 0.1520 H 1.12189928 +1 -0.82415345 +1 6.11748570 +1 0.1586 H 2.49316145 +1 -0.42644349 +1 5.07841937 +1 0.1599 C -0.40429203 +1 1.44808782 +1 5.61912185 +1 -0.5045 H -0.05676662 +1 2.09178946 +1 6.43247420 +1 0.1521 H -1.07768318 +1 2.04496032 +1 4.99028433 +1 0.1661 H -1.00442751 +1 0.64524585 +1 6.06189628 +1 0.1595 C -2.29365208 +1 2.69772958 +1 0.79222886 +1 0.6391 C -3.74053238 +1 2.92162485 +1 1.32309640 +1 0.3767 F -3.80538223 +1 3.58173303 +1 2.49302334 +1 -0.1960 F -4.52886025 +1 3.64032020 +1 0.50653791 +1 -0.1905 F -4.42589849 +1 1.79703522 +1 1.54189686 +1 -0.1549 C -1.49457941 +1 3.80100061 +1 0.55621227 +1 -0.7435 C -0.16379964 +1 3.65407645 +1 0.08304960 +1 0.6935 C 0.72005272 +1 4.89334910 +1 -0.18238472 +1 0.1102 C 2.11668469 +1 4.43673181 +1 -0.62508814 +1 -0.4926 H 2.76855989 +1 5.28195581 +1 -0.85132951 +1 0.1414 H 2.59427526 +1 3.82425300 +1 0.15152041 +1 0.1671 H 2.05502276 +1 3.79428886 +1 -1.51436649 +1 0.1698 C 0.82131873 +1 5.70516942 +1 1.11817100 +1 -0.5031 H 1.47718997 +1 6.57154703 +1 0.98934248 +1 0.1524 H -0.15638953 +1 6.07427531 +1 1.44723376 +1 0.1578 H 1.23245229 +1 5.09710115 +1 1.93325902 +1 0.1608 C 0.05619582 +1 5.71750539 +1 -1.29637271 +1 -0.5038 H 0.64831286 +1 6.60650406 +1 -1.53346001 +1 0.1525 H -0.04232062 +1 5.13034621 +1 -2.21773568 +1 0.1620 H -0.94854410 +1 6.05194649 +1 -1.01445655 +1 0.1589 H -1.87623129 +1 4.80061497 +1 0.72981707 +1 0.2107 H -0.74371282 +1 -1.38827055 +1 4.96467809 +1 0.2114