SUMMARY OF PM6 CALCULATION MOPAC2009 (Version: 9.189L) Mon Jan 4 11:20:05 2010 Empirical Formula: C27 H27 N4 O3 Er = 62 atoms PM6 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Erbium complex, CCDC: VEQFOM PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -28.32708 KCAL = -118.52050 KJ TOTAL ENERGY = -5308.96129 EV ELECTRONIC ENERGY = -52831.13300 EV CORE-CORE REPULSION = 47522.17171 EV GRADIENT NORM = 0.23970 DIPOLE = 11.29524 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 88 IONIZATION POTENTIAL = 8.378778 EV HOMO LUMO ENERGIES (EV) = -8.379 -0.361 MOLECULAR WEIGHT = 622.795 COSMO AREA = 444.27 SQUARE ANGSTROMS COSMO VOLUME = 571.36 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 54 H 60 11.06883 H 45 H 20 10.80824 H 25 H 56 10.55395 SCF CALCULATIONS = 219 COMPUTATION TIME = 21.144 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM6 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Erbium complex, CCDC: VEQFOM Er -0.21699118 +1 -0.22849444 +1 0.25453102 +1 3.0000 O 2.11551497 +1 -0.16548560 +1 0.10301121 +1 -0.9555 O -0.23888508 +1 2.10741716 +1 0.15011331 +1 -0.9557 O -0.31937070 +1 -0.26534856 +1 -2.08107126 +1 -0.9548 N 0.59989331 +1 0.11264886 +1 2.42426953 +1 -0.8617 N 0.03814123 +1 -2.46324079 +1 -0.40282928 +1 -0.8616 N -1.51212959 +1 -1.60914552 +1 1.76973759 +1 -0.5315 N -2.46125382 +1 0.42640505 +1 0.09317182 +1 -0.8610 C 0.16104166 +1 -0.96090516 +1 -3.03223687 +1 0.7106 C 0.27194993 +1 -0.39006751 +1 -4.35432727 +1 -0.4065 C 0.80511488 +1 -1.12177304 +1 -5.37295937 +1 0.0557 C 1.25062826 +1 -2.46563445 +1 -5.15446009 +1 -0.3407 C 1.13661910 +1 -3.03139614 +1 -3.91427864 +1 0.0584 C 0.57738337 +1 -2.31700785 +1 -2.80262768 +1 -0.4899 C 0.42850088 +1 -3.00107170 +1 -1.56882915 +1 0.3662 C -0.22916941 +1 -3.46801307 +1 0.67921024 +1 -0.0886 C -1.57912140 +1 -3.06846009 +1 1.30336935 +1 -0.1510 H -0.07194956 +1 0.63551939 +1 -4.47535316 +1 0.1927 H 0.90537363 +1 -0.70017655 +1 -6.37421978 +1 0.1303 H 1.67985186 +1 -3.01337602 +1 -5.98714284 +1 0.1585 H 1.47855728 +1 -4.05436859 +1 -3.74727628 +1 0.1196 H 0.64146429 +1 -4.08992652 +1 -1.61647243 +1 0.1054 H -0.28013352 +1 -4.51545152 +1 0.31653917 +1 0.1325 H 0.59988350 +1 -3.43271144 +1 1.42105803 +1 0.1467 H -1.85144129 +1 -3.75780726 +1 2.12583264 +1 0.1340 H -2.37765233 +1 -3.15816449 +1 0.53146942 +1 0.1594 C 3.08141426 +1 0.39865032 +1 0.71047113 +1 0.7104 C 4.34222846 +1 0.59066796 +1 0.03282375 +1 -0.4067 C 5.37394859 +1 1.21317492 +1 0.66990105 +1 0.0560 C 5.23068655 +1 1.67459460 +1 2.01841291 +1 -0.3407 C 4.05087072 +1 1.48518851 +1 2.68442814 +1 0.0586 C 2.93075492 +1 0.82919918 +1 2.07319370 +1 -0.4895 C 1.77122985 +1 0.60298987 +1 2.85869859 +1 0.3665 C -0.95609322 +1 3.01174341 +1 -0.38693708 +1 0.7102 C -0.38473341 +1 4.30727448 +1 -0.67110370 +1 -0.4065 C -1.13951670 +1 5.27148662 +1 -1.26961457 +1 0.0558 C -2.50807656 +1 5.02327015 +1 -1.61175662 +1 -0.3408 C -3.07438312 +1 3.81002308 +1 -1.33113072 +1 0.0586 C -2.33563925 +1 2.75602399 +1 -0.69738173 +1 -0.4891 C -3.01710420 +1 1.55318372 +1 -0.37842007 +1 0.3665 C -0.91917442 +1 -1.62096301 +1 3.18391430 +1 -0.1512 C -0.37185173 +1 -0.22070235 +1 3.51807564 +1 -0.0884 C -2.95923021 +1 -1.11844196 +1 1.89971271 +1 -0.1510 C -3.45124189 +1 -0.61259221 +1 0.53105064 +1 -0.0884 H 0.07820534 +1 -0.22657968 +1 4.53224897 +1 0.1325 H -1.17730041 +1 0.54739438 +1 3.53596431 +1 0.1466 H -1.65589621 +1 -1.94700796 +1 3.94332897 +1 0.1340 H -0.08237433 +1 -2.35600551 +1 3.21167515 +1 0.1596 H -4.48943191 +1 -0.23205188 +1 0.62426948 +1 0.1325 H -3.48194506 +1 -1.42752694 +1 -0.22650235 +1 0.1464 H -3.63280909 +1 -1.90415333 +1 2.29346232 +1 0.1340 H -2.98498192 +1 -0.27752150 +1 2.63015433 +1 0.1595 H -4.11709165 +1 1.59301970 +1 -0.52449023 +1 0.1053 H -4.11666085 +1 3.62032757 +1 -1.59360655 +1 0.1196 H -3.07436088 +1 5.81105849 +1 -2.09783236 +1 0.1585 H -0.71756133 +1 6.25043951 +1 -1.50194759 +1 0.1303 H 0.65957706 +1 4.45220083 +1 -0.40085809 +1 0.1926 H 1.88984095 +1 0.84271915 +1 3.93641476 +1 0.1054 H 3.94051535 +1 1.83949671 +1 3.71090391 +1 0.1197 H 6.07000035 +1 2.17657120 +1 2.48886408 +1 0.1586 H 6.32843116 +1 1.37468162 +1 0.16665832 +1 0.1303 H 4.40670913 +1 0.23200340 +1 -0.99271311 +1 0.1926