SUMMARY OF AM1 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 18:12:52 2010 Empirical Formula: C22 H28 N5 O16 Pr = 72 atoms AM1 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Praseodymium complex, CCDC: HEDKAC PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -471.88628 KCAL = -1974.37220 KJ TOTAL ENERGY = -9400.58041 EV ELECTRONIC ENERGY = -88727.66235 EV CORE-CORE REPULSION = 79327.08194 EV GRADIENT NORM = 0.20090 DIPOLE = 7.83186 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 120 IONIZATION POTENTIAL = 8.783709 EV HOMO LUMO ENERGIES (EV) = -8.784 -0.327 MOLECULAR WEIGHT = 759.395 COSMO AREA = 534.65 SQUARE ANGSTROMS COSMO VOLUME = 685.75 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 62 H 49 14.92857 H 72 H 56 14.79634 O 19 O 18 7.83659 SCF CALCULATIONS = 973 COMPUTATION TIME = 2 MINUTES AND 35.498 SECONDS FINAL GEOMETRY OBTAINED CHARGE AM1 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Praseodymium complex, CCDC: HEDKAC Pr -0.03906406 +1 0.13441253 +1 0.06004528 +1 3.0000 O 2.53325470 +1 0.27786182 +1 0.07452632 +1 -0.5562 O -1.82948830 +1 1.96893489 +1 -0.31795257 +1 -0.6799 O 0.86126791 +1 1.61219556 +1 1.97382800 +1 -0.6825 O 0.07211819 +1 2.53378688 +1 -0.92599437 +1 -0.6917 O 0.64273721 +1 -1.81583542 +1 -1.51114014 +1 -0.6810 O -1.60885642 +1 -0.34468699 +1 2.04195694 +1 -0.5501 O -0.53798575 +1 -2.41662310 +1 0.08138165 +1 -0.6849 O -1.17031062 +1 0.18151166 +1 -2.28536289 +1 -0.4458 O 1.07562308 +1 -0.42305874 +1 2.32622037 +1 -0.6831 O -2.46227921 +1 -0.91229842 +1 -0.24633903 +1 -0.3996 O 1.38049651 +1 0.83258249 +1 -2.07498367 +1 -0.3926 N -1.12269453 +1 2.86203741 +1 -0.81466336 +1 0.7144 N 0.07817136 +1 -2.76476362 +1 -0.94066077 +1 0.7063 N 1.25308368 +1 0.73016956 +1 2.75623455 +1 0.7159 O 1.75179177 +1 0.96142530 +1 3.81280791 +1 -0.3485 O 7.90280152 +1 -0.82176600 +1 3.53436694 +1 -0.2018 O 0.08951279 +1 -3.88154721 +1 -1.35175678 +1 -0.3377 O -1.54999693 +1 3.90819887 +1 -1.18790567 +1 -0.3399 N 4.59879038 +1 1.14710613 +1 -0.52928098 +1 -0.2520 N -3.15633026 +1 -1.57814188 +1 3.24030963 +1 -0.2610 O -1.59029001 +1 -0.18545361 +1 8.42323980 +1 -0.2011 C -2.57454674 +1 -0.06489930 +1 9.44354035 +1 -0.0778 C -2.05147591 +1 -0.52384781 +1 7.16745028 +1 0.0804 C -3.38399898 +1 -0.82924908 +1 6.86855128 +1 -0.1941 C -3.73795714 +1 -1.16293570 +1 5.56493198 +1 -0.1192 C -2.76160543 +1 -1.20390063 +1 4.54988729 +1 -0.0075 C -1.41904217 +1 -0.89889060 +1 4.86385660 +1 -0.0782 C -1.06784558 +1 -0.55682492 +1 6.16128532 +1 -0.1299 C -2.57478154 +1 -1.15191527 +1 2.08833473 +1 0.3664 C -3.10224906 +1 -1.70244499 +1 0.76379878 +1 -0.0282 C -2.98607659 +1 -1.18021696 +1 -1.55431733 +1 -0.0330 C -2.57785238 +1 0.00048594 +1 -2.42924308 +1 -0.0187 C -0.38348246 +1 0.08920587 +1 -3.47570037 +1 -0.0174 C 0.73841463 +1 1.11183821 +1 -3.32781550 +1 -0.0179 C 2.57799774 +1 1.59950429 +1 -1.90337470 +1 -0.0389 C 3.26596788 +1 0.95258234 +1 -0.69888563 +1 0.3596 C 5.41740108 +1 0.64293970 +1 0.51170217 +1 0.0016 C 6.81029430 +1 0.85029237 +1 0.41211206 +1 -0.1275 C 7.66878980 +1 0.38003822 +1 1.39986500 +1 -0.1880 C 7.14625539 +1 -0.30514620 +1 2.50229480 +1 0.0764 C 5.76008541 +1 -0.51391496 +1 2.61713983 +1 -0.1285 C 4.90282477 +1 -0.04439200 +1 1.63218758 +1 -0.0852 C 9.30498407 +1 -0.59081386 +1 3.46349699 +1 -0.0778 H -3.94295258 +1 -2.18572006 +1 3.17851422 +1 0.2414 H 5.06957480 +1 1.70977829 +1 -1.20581897 +1 0.2412 H -3.07093831 +1 -1.04844712 +1 9.62877051 +1 0.0700 H -3.33111361 +1 0.71182140 +1 9.17542710 +1 0.0741 H -1.98189102 +1 0.25275647 +1 10.33889527 +1 0.1091 H -4.16001442 +1 -0.80574487 +1 7.64618440 +1 0.1402 H -4.79126057 +1 -1.39503104 +1 5.34465544 +1 0.1288 H -0.63803527 +1 -0.91718071 +1 4.08057240 +1 0.1847 H -0.02429196 +1 -0.30566272 +1 6.40850528 +1 0.1725 H -2.78388438 +1 -2.77416805 +1 0.63873362 +1 0.1533 H -4.21412725 +1 -1.58735177 +1 0.68396506 +1 0.1101 H -4.10405285 +1 -1.25077806 +1 -1.52075923 +1 0.1081 H -2.54258427 +1 -2.14704336 +1 -1.91110059 +1 0.1098 H -2.86999996 +1 -0.19738767 +1 -3.49036327 +1 0.1124 H -3.04263675 +1 0.95612583 +1 -2.05333239 +1 0.1526 H -0.98971583 +1 0.33368379 +1 -4.38416376 +1 0.1079 H 0.02087694 +1 -0.95915540 +1 -3.52707711 +1 0.1423 H 1.47107767 +1 0.98451927 +1 -4.16640013 +1 0.1025 H 0.34472341 +1 2.16269541 +1 -3.29127930 +1 0.1262 H 2.29476691 +1 2.66250800 +1 -1.66348746 +1 0.1606 H 3.20406050 +1 1.54398046 +1 -2.83030707 +1 0.1104 H 7.24164610 +1 1.38818612 +1 -0.44659811 +1 0.1283 H 8.74918762 +1 0.55490561 +1 1.30010038 +1 0.1411 H 5.36046452 +1 -1.04650188 +1 3.49401826 +1 0.1679 H 3.81781732 +1 -0.21835118 +1 1.74953728 +1 0.1865 H 9.52620743 +1 0.50405776 +1 3.46925438 +1 0.0734 H 9.73874144 +1 -1.07399141 +1 2.55447468 +1 0.0713 H 9.69481710 +1 -1.07786966 +1 4.39333333 +1 0.1095