SUMMARY OF AM1 CALCULATION MOPAC2009 (Version: 9.189L) Mon Jan 4 21:33:25 2010 Empirical Formula: C27 H27 N4 O3 Lu = 62 atoms AM1 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Lutetium complex, CCDC: VEQGAZ PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 21.77946 KCAL = 91.12526 KJ TOTAL ENERGY = -5659.86704 EV ELECTRONIC ENERGY = -52497.94556 EV CORE-CORE REPULSION = 46838.07852 EV GRADIENT NORM = 0.22980 DIPOLE = 10.51257 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 88 IONIZATION POTENTIAL = 8.057846 EV HOMO LUMO ENERGIES (EV) = -8.058 -0.347 MOLECULAR WEIGHT = 630.502 COSMO AREA = 447.50 SQUARE ANGSTROMS COSMO VOLUME = 566.66 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 54 H 60 11.44827 H 20 H 56 10.92538 H 19 H 45 9.62833 SCF CALCULATIONS = 188 COMPUTATION TIME = 19.365 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Lutetium complex, CCDC: VEQGAZ Lu -0.10013551 +1 -0.10607237 +1 0.12117584 +1 3.0000 O 2.19674336 +1 0.09304457 +1 0.11611001 +1 -0.7693 O -0.23216135 +1 2.18664914 +1 -0.08369828 +1 -0.7689 O -0.03854103 +1 -0.23455202 +1 -2.17987383 +1 -0.7686 N 0.64133401 +1 0.12868627 +1 2.38525835 +1 -0.6419 N 0.08693373 +1 -2.41030506 +1 -0.50048364 +1 -0.6420 N -1.47099223 +1 -1.55521148 +1 1.65917309 +1 -0.3799 N -2.41127143 +1 0.50973491 +1 0.02228120 +1 -0.6416 C 0.32278600 +1 -0.98356730 +1 -3.17178738 +1 0.3776 C 0.43724319 +1 -0.46833701 +1 -4.50734375 +1 -0.2310 C 0.85457502 +1 -1.28193440 +1 -5.52291119 +1 -0.0408 C 1.17381902 +1 -2.64505656 +1 -5.28281641 +1 -0.2262 C 1.05687883 +1 -3.16602712 +1 -4.02135223 +1 -0.0313 C 0.61756276 +1 -2.36564982 +1 -2.92903750 +1 -0.3161 C 0.43285715 +1 -2.98502867 +1 -1.66072729 +1 0.1740 C -0.26910906 +1 -3.44409706 +1 0.50069254 +1 -0.0801 C -1.55589843 +1 -3.00326085 +1 1.22704616 +1 -0.1200 H 0.19166671 +1 0.59087141 +1 -4.66583575 +1 0.1506 H 0.95317933 +1 -0.89090277 +1 -6.54769675 +1 0.1265 H 1.51526015 +1 -3.26762826 +1 -6.12058132 +1 0.1290 H 1.30398817 +1 -4.22326769 +1 -3.83488503 +1 0.1150 H 0.57483756 +1 -4.09433498 +1 -1.69030424 +1 0.1094 H -0.46819872 +1 -4.45752421 +1 0.05623099 +1 0.0979 H 0.57557870 +1 -3.55516701 +1 1.23586354 +1 0.0938 H -1.74305532 +1 -3.68621639 +1 2.09854417 +1 0.0997 H -2.41868256 +1 -3.11247951 +1 0.51088502 +1 0.1092 C 3.20441867 +1 0.52575976 +1 0.80422791 +1 0.3775 C 4.49661059 +1 0.72587954 +1 0.21081277 +1 -0.2310 C 5.52704693 +1 1.21863966 +1 0.96136888 +1 -0.0407 C 5.34558598 +1 1.53283060 +1 2.33465939 +1 -0.2261 C 4.12754114 +1 1.33488981 +1 2.92942903 +1 -0.0313 C 3.02312021 +1 0.81562665 +1 2.19672900 +1 -0.3158 C 1.80819592 +1 0.55228299 +1 2.89035024 +1 0.1741 C -0.99908968 +1 3.15261975 +1 -0.47693175 +1 0.3776 C -0.48996266 +1 4.47358809 +1 -0.71804374 +1 -0.2310 C -1.32388781 +1 5.45850632 +1 -1.16774935 +1 -0.0408 C -2.70198249 +1 5.20112713 +1 -1.39616664 +1 -0.2262 C -3.21677416 +1 3.95441556 +1 -1.15703402 +1 -0.0313 C -2.39483663 +1 2.89456062 +1 -0.67991749 +1 -0.3158 C -3.00392802 +1 1.64529838 +1 -0.37175767 +1 0.1741 C -0.94942218 +1 -1.61110226 +1 3.07891262 +1 -0.1200 C -0.27305642 +1 -0.28390379 +1 3.47675868 +1 -0.0800 H 0.24342392 +1 -0.45540336 +1 4.46080859 +1 0.0979 H -1.04825116 +1 0.51648823 +1 3.63416104 +1 0.0937 H -1.76706917 +1 -1.84561760 +1 3.81203741 +1 0.0997 H -0.17996410 +1 -2.43144955 +1 3.14499129 +1 0.1091 C -2.91173042 +1 -1.11302384 +1 1.79893889 +1 -0.1199 C -3.42437095 +1 -0.46201660 +1 0.49870024 +1 -0.0800 H -4.42315673 +1 0.00026818 +1 0.72944518 +1 0.0978 H -3.58687271 +1 -1.24603907 +1 -0.29199494 +1 0.0937 H -3.58351793 +1 -1.96943004 +1 2.07505416 +1 0.0997 H -2.97189384 +1 -0.34677846 +1 2.62274959 +1 0.1091 H -4.11927944 +1 1.66944206 +1 -0.45451005 +1 0.1094 H -4.28560277 +1 3.75448566 +1 -1.33386065 +1 0.1149 H -3.34111868 +1 6.01310549 +1 -1.76790462 +1 0.1290 H -0.93799705 +1 6.47115582 +1 -1.36416400 +1 0.1264 H 0.58101406 +1 4.64494601 +1 -0.54148530 +1 0.1506 H 1.89325515 +1 0.70265398 +1 3.99564496 +1 0.1095 H 3.98640072 +1 1.57850620 +1 3.99454970 +1 0.1150 H 6.19248211 +1 1.93700972 +1 2.90518542 +1 0.1291 H 6.51762513 +1 1.38400897 +1 0.50959043 +1 0.1265 H 4.60917105 +1 0.48310153 +1 -0.85490022 +1 0.1506