SUMMARY OF PM6 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 20:18:00 2010 Empirical Formula: C24 H16 N7 O9 Eu = 57 atoms PM6 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: ECABOZ THE LINE MINIMIZATION FAILED TWICE IN A ROW. TAKE CARE! SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 170.75430 KCAL = 714.43601 KJ TOTAL ENERGY = -7061.30116 EV ELECTRONIC ENERGY = -70867.39368 EV CORE-CORE REPULSION = 63806.09252 EV GRADIENT NORM = 0.54182 DIPOLE = 14.70467 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 102 IONIZATION POTENTIAL = 10.120714 EV HOMO LUMO ENERGIES (EV) = -10.121 -1.956 MOLECULAR WEIGHT = 698.396 COSMO AREA = 447.38 SQUARE ANGSTROMS COSMO VOLUME = 595.03 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 52 H 31 12.96124 H 21 O 36 10.03305 H 41 O 13 8.41601 SCF CALCULATIONS = 1478 COMPUTATION TIME = 2 MINUTES AND 31.032 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM6 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: ECABOZ Eu -0.33397952 +1 -0.11455643 +1 -0.03634813 +1 3.0000 O 2.05038849 +1 -0.14923656 +1 -0.06557468 +1 -0.8390 O 1.09084603 +1 1.76545473 +1 -0.38876328 +1 -0.8387 O -0.01897061 +1 0.78690008 +1 2.25392022 +1 -0.8309 O 0.54121252 +1 -0.45234875 +1 -2.33010721 +1 -0.8593 O 0.00950379 +1 -2.16050682 +1 -1.40006530 +1 -0.8939 O -1.71079047 +1 1.41256968 +1 1.34983181 +1 -0.9040 N 0.59002091 +1 -2.09957388 +1 1.17995922 +1 -0.5804 N -1.44717845 +1 1.77550163 +1 -1.24493764 +1 -0.5838 N -1.99682352 +1 -1.29147438 +1 1.42775920 +1 -0.5960 N -2.30808037 +1 -0.79818544 +1 -1.42585618 +1 -0.5969 N 2.07521712 +1 0.99307639 +1 -0.62926637 +1 1.0201 O -1.32344621 +1 2.19375659 +1 3.41240292 +1 -0.3532 N -1.03933359 +1 1.54956258 +1 2.46734729 +1 1.0894 N 0.51797353 +1 -1.73404342 +1 -2.52738791 +1 1.0977 C -3.27997365 +1 -0.87844551 +1 1.67122011 +1 0.1799 H -3.61135650 +1 0.06813392 +1 1.19735728 +1 0.1942 C -4.20914070 +1 -1.55686625 +1 2.49862811 +1 -0.2889 H -5.20874706 +1 -1.13444979 +1 2.62089556 +1 0.1873 C -3.83854364 +1 -2.71528743 +1 3.13913344 +1 -0.0072 H -4.53435898 +1 -3.26240648 +1 3.77902710 +1 0.1619 C -2.51078788 +1 -3.19476284 +1 2.96707416 +1 -0.0776 C -1.63522226 +1 -2.46608035 +1 2.13952886 +1 0.1776 C -2.04358430 +1 -4.38885088 +1 3.62961683 +1 -0.1475 H -2.75245309 +1 -4.93841784 +1 4.25054346 +1 0.1638 C -0.75883451 +1 -4.80640340 +1 3.48667466 +1 -0.1163 H -0.39707468 +1 -5.70711017 +1 3.98641909 +1 0.1630 C 0.17607638 +1 -4.06589624 +1 2.67366190 +1 -0.0823 C -2.59924795 +1 1.55432283 +1 -2.04672948 +1 0.1796 C 1.53611622 +1 -4.47206182 +1 2.54172175 +1 -0.0158 H 1.88529905 +1 -5.37027202 +1 3.05456620 +1 0.1607 C 2.37410232 +1 -3.71055109 +1 1.76899195 +1 -0.2744 H 3.42723428 +1 -3.97104010 +1 1.63770915 +1 0.1892 C -1.06403634 +1 3.08803603 +1 -1.19926079 +1 0.2248 H -0.16279876 +1 3.35190943 +1 -0.60063041 +1 0.2094 O 2.99987496 +1 1.34340089 +1 -1.30783662 +1 -0.3447 C -0.24492040 +1 -2.90754315 +1 1.99868835 +1 0.1791 C -2.73819445 +1 -2.08384308 +1 -1.62281799 +1 0.1819 H -2.16576299 +1 -2.89675104 +1 -1.13180472 +1 0.1934 C -3.84445648 +1 -2.45743886 +1 -2.42582216 +1 -0.2899 H -4.09556173 +1 -3.51662459 +1 -2.51257077 +1 0.1872 C -4.56662281 +1 -1.49426217 +1 -3.08931755 +1 -0.0067 H -5.42400545 +1 -1.75188126 +1 -3.71495534 +1 0.1618 C -4.16976843 +1 -0.13483993 +1 -2.95928494 +1 -0.0773 C -3.05670686 +1 0.16620950 +1 -2.15127806 +1 0.1773 C -1.72490315 +1 4.15445022 +1 -1.87026484 +1 -0.2763 C -2.83412230 +1 3.90243141 +1 -2.63506071 +1 -0.0144 C -3.29864755 +1 2.55857236 +1 -2.73728450 +1 -0.0833 C -4.45114240 +1 2.21573035 +1 -3.53551505 +1 -0.1158 C -4.86704117 +1 0.92709610 +1 -3.64417703 +1 -0.1479 H -5.73144733 +1 0.66002222 +1 -4.25366273 +1 0.1637 H -4.97131522 +1 3.02437360 +1 -4.05249995 +1 0.1629 H -3.36099560 +1 4.69917994 +1 -3.16349489 +1 0.1606 H -1.32235338 +1 5.16442259 +1 -1.76000078 +1 0.1894 C 1.87965911 +1 -2.54889545 +1 1.11287209 +1 0.2154 H 2.60945367 +1 -1.96898411 +1 0.50020371 +1 0.2144 O 0.84243847 +1 -2.35996132 +1 -3.46939416 +1 -0.3430