SUMMARY OF AM1 CALCULATION MOPAC2009 (Version: 9.189L) Fri Sep 18 11:11:06 2009 Empirical Formula: C18 H24 N4 O12 La = 59 atoms AM1 SPARKLES CHARGE=-3 BFGS GNORM=0.25 XYZ Lanthanum complex, CCDC: XALSOS PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -393.22275 KCAL = -1645.24399 KJ TOTAL ENERGY = -7346.56332 EV ELECTRONIC ENERGY = -66407.47495 EV CORE-CORE REPULSION = 59060.91163 EV GRADIENT NORM = 0.23571 DIPOLE = 15.33163 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 97 CHARGE ON SYSTEM = -3 IONIZATION POTENTIAL = 1.420715 EV HOMO LUMO ENERGIES (EV) = -1.421 9.486 MOLECULAR WEIGHT = 627.313 COSMO AREA = 390.08 SQUARE ANGSTROMS COSMO VOLUME = 557.70 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance O 16 O 17 9.31803 O 14 O 13 9.27410 O 12 O 15 8.96740 SCF CALCULATIONS = 147 COMPUTATION TIME = 28.342 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLES CHARGE=-3 BFGS GNORM=0.25 XYZ Lanthanum complex, CCDC: XALSOS La -0.11995796 +1 -0.13005369 +1 -0.01999080 +1 3.0000 O 2.51194820 +1 0.03381722 +1 0.03882506 +1 -0.7124 O -1.31282151 +1 2.21666904 +1 -0.13345407 +1 -0.7138 O -2.54084878 +1 -0.61323347 +1 -0.91489494 +1 -0.7264 O -1.48305868 +1 0.11330741 +1 2.20991154 +1 -0.7143 O 0.95138965 +1 -1.42471637 +1 -2.04117665 +1 -0.7046 O 0.25013097 +1 -2.63089644 +1 0.69680217 +1 -0.7224 N 1.02999964 +1 -0.83435704 +1 2.44712817 +1 -0.2607 N 1.26077987 +1 1.93523039 +1 -1.31247297 +1 -0.2579 N 0.71499568 +1 1.98022693 +1 1.62138664 +1 -0.2542 N -0.86189570 +1 0.37640369 +1 -2.68960624 +1 -0.2618 O -4.34738942 +1 -0.47003972 +1 -2.27809774 +1 -0.5240 O -1.86823219 +1 0.14147621 +1 4.43943183 +1 -0.5337 O 1.25374393 +1 -2.14264547 +1 -4.17352058 +1 -0.5265 O 4.57473359 +1 0.77739438 +1 -0.52348878 +1 -0.5303 O 1.11327987 +1 -4.38544184 +1 1.84658635 +1 -0.5254 O -1.72803332 +1 4.37188571 +1 0.41069770 +1 -0.5370 C 1.83404945 +1 -2.10554201 +1 2.37225243 +1 -0.1971 H 2.11505629 +1 -2.48346962 +1 3.38835541 +1 0.0519 H 2.76887179 +1 -1.90512991 +1 1.78103040 +1 0.1226 C 1.00998264 +1 -3.16742942 +1 1.58838998 +1 0.3895 C 0.03167955 +1 -1.10307765 +1 3.54704432 +1 -0.1975 H 0.49114185 +1 -0.99300429 +1 4.56455784 +1 0.0544 H -0.33465534 +1 -2.16262851 +1 3.43917810 +1 0.1148 C -1.22237424 +1 -0.21184276 +1 3.42679957 +1 0.3711 C 1.94717927 +1 0.22187190 +1 2.96689573 +1 -0.1156 H 2.85540312 +1 0.25942816 +1 2.29761644 +1 0.1357 H 2.29309051 +1 0.00688511 +1 4.01618115 +1 0.0464 C 1.23944279 +1 1.58831999 +1 2.97343734 +1 -0.1123 H 0.37636230 +1 1.53209835 +1 3.69821008 +1 0.1180 H 1.96388765 +1 2.35183176 +1 3.37414877 +1 0.0441 C -0.39532133 +1 2.96918100 +1 1.91020414 +1 -0.2017 H -0.00028068 +1 3.92173332 +1 2.34681394 +1 0.0529 H -1.11074996 +1 2.48874003 +1 2.63893900 +1 0.1452 C -1.23380661 +1 3.24436448 +1 0.63918842 +1 0.3800 C 1.82213116 +1 2.78870116 +1 1.01065403 +1 -0.1150 H 2.77538177 +1 2.18993191 +1 1.08165406 +1 0.1254 H 1.97952174 +1 3.75913065 +1 1.56194889 +1 0.0501 C 1.54746728 +1 3.13923164 +1 -0.45652245 +1 -0.1087 H 0.66824632 +1 3.84482550 +1 -0.49056616 +1 0.1167 H 2.44203084 +1 3.71003105 +1 -0.83648321 +1 0.0546 C 2.61664698 +1 1.49431627 +1 -1.81328866 +1 -0.2022 H 3.24083837 +1 2.35440625 +1 -2.16811186 +1 0.0557 H 2.47183756 +1 0.77754900 +1 -2.66757589 +1 0.1244 C 3.33776060 +1 0.70226372 +1 -0.69036756 +1 0.3841 C 0.51877735 +1 2.49611043 +1 -2.48602860 +1 -0.1202 H 1.18090232 +1 3.16289908 +1 -3.10509863 +1 0.0438 H -0.34794962 +1 3.10485652 +1 -2.08812379 +1 0.1391 C -0.05236163 +1 1.41074289 +1 -3.40218995 +1 -0.1045 H -0.65856062 +1 1.93250142 +1 -4.19607926 +1 0.0534 H 0.81173259 +1 0.90179005 +1 -3.92071768 +1 0.0964 C -0.72934919 +1 -0.84458624 +1 -3.57531398 +1 -0.2027 H -0.81820383 +1 -0.58407231 +1 -4.66179570 +1 0.0547 H -1.55665565 +1 -1.55926911 +1 -3.31459906 +1 0.1177 C 0.61529041 +1 -1.55223408 +1 -3.27537892 +1 0.3728 C -2.30785228 +1 0.77033426 +1 -2.81860046 +1 -0.2004 H -2.65210573 +1 0.75879176 +1 -3.88485275 +1 0.0531 H -2.43115054 +1 1.80507145 +1 -2.39612589 +1 0.1221 C -3.17566311 +1 -0.18555647 +1 -1.95167044 +1 0.3925