SUMMARY OF PM3 CALCULATION MOPAC2009 (Version: 9.189L) Sun Jan 3 20:34:15 2010 Empirical Formula: C14 H25 N3 O14 Gd S P = 59 atoms PM3 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Gadolinium complex, CCDC: JARBUZ PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -517.39588 KCAL = -2164.78437 KJ TOTAL ENERGY = -6991.76926 EV ELECTRONIC ENERGY = -62487.23787 EV CORE-CORE REPULSION = 55495.46861 EV GRADIENT NORM = 0.24355 DIPOLE = 17.79336 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 97 IONIZATION POTENTIAL = 10.537692 EV HOMO LUMO ENERGIES (EV) = -10.538 -1.847 MOLECULAR WEIGHT = 679.647 COSMO AREA = 462.26 SQUARE ANGSTROMS COSMO VOLUME = 599.22 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 46 O 30 13.16191 H 58 H 49 10.08977 O 33 H 40 9.07381 SCF CALCULATIONS = 619 COMPUTATION TIME = 50.620 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM3 SPARKLE CHARGE=0 BFGS GNORM=0.25 XYZ Gadolinium complex, CCDC: JARBUZ Gd -0.10459558 +1 0.09386341 +1 -0.14782959 +1 3.0000 O 2.27231017 +1 0.33618227 +1 -0.03337281 +1 -1.1123 O 0.53498067 +1 2.39321142 +1 -0.47793828 +1 -0.9355 O -2.26380634 +1 1.21801978 +1 0.22105362 +1 -0.5444 O -0.12290897 +1 -2.24083380 +1 -0.70873444 +1 -0.9565 O 0.48710076 +1 -0.82352103 +1 2.01589790 +1 -0.9152 O -1.75516271 +1 -1.59297661 +1 0.32194137 +1 -0.9510 O -1.44123919 +1 0.26381682 +1 -2.15417308 +1 -0.9442 O -0.32227231 +1 1.03829944 +1 2.06643676 +1 -0.9662 O 0.56377630 +1 0.24131657 +1 -2.46996538 +1 -0.9511 S 1.50399089 +1 3.56554551 +1 -0.82908282 +1 1.1556 N -1.21470599 +1 -2.61911715 +1 -0.18668519 +1 1.4907 C 4.00580412 +1 -0.59273224 +1 -3.51248469 +1 -0.1521 N 0.12583512 +1 0.09681296 +1 2.79463835 +1 1.4791 C 4.52145405 +1 0.49102703 +1 3.35616208 +1 -0.1347 C 3.19816209 +1 2.90021497 +1 -0.56933585 +1 -0.7510 C 1.38218571 +1 4.70073543 +1 0.53703797 +1 -0.4010 C 0.52177870 +1 5.42961525 +1 2.67068265 +1 -0.1136 C 1.94170197 +1 6.89417859 +1 1.38396469 +1 -0.1207 C 1.05820547 +1 7.69247968 +1 3.58339347 +1 -0.0800 N -0.55698308 +1 0.28988812 +1 -3.05790268 +1 1.4877 P 3.53755994 +1 1.10692036 +1 -0.24748959 +1 2.1915 C 4.46214688 +1 -0.66688043 +1 -2.05752694 +1 0.1436 C 5.86318793 +1 -1.27179152 +1 -1.96685964 +1 -0.1484 C 4.74137979 +1 0.03553947 +1 1.91434420 +1 0.1392 C 6.15566089 +1 -0.52038700 +1 1.74737426 +1 -0.1540 C 0.62124017 +1 4.45837349 +1 1.68006211 +1 -0.0072 C 1.17856945 +1 6.65236265 +1 2.53156412 +1 -0.0117 C 2.04012204 +1 5.92846237 +1 0.39543456 +1 -0.0315 O -1.65213698 +1 -3.72876193 +1 -0.18396771 +1 -0.5827 O 4.57487051 +1 1.16502000 +1 1.06245028 +1 -0.6025 O 0.22097911 +1 0.12360398 +1 3.98532052 +1 -0.5934 O -0.73393092 +1 0.38040577 +1 -4.23506259 +1 -0.5896 O 4.51163295 +1 0.65394771 +1 -1.52085759 +1 -0.5988 H 4.66657289 +1 0.04132310 +1 -4.11844471 +1 0.0480 H 2.98571148 +1 -0.19601352 +1 -3.60607430 +1 0.0758 H 4.00904056 +1 -1.59596828 +1 -3.95848089 +1 0.0575 H 3.51483148 +1 0.89949562 +1 3.51179997 +1 0.0501 H 5.24040061 +1 1.26521997 +1 3.65580775 +1 0.0489 H 4.64099131 +1 -0.35734177 +1 4.04285038 +1 0.0582 H 3.69675712 +1 3.47394159 +1 0.23274474 +1 0.1368 H 3.74281467 +1 3.16589439 +1 -1.49484667 +1 0.1412 H -0.07674262 +1 5.22709906 +1 3.56770362 +1 0.1250 H 2.46097548 +1 7.85279503 +1 1.26616377 +1 0.1178 H 0.17628413 +1 8.32078657 +1 3.39495627 +1 0.0601 H 1.93518387 +1 8.35286192 +1 3.61095469 +1 0.0525 H 0.94152072 +1 7.25035165 +1 4.58195560 +1 0.0573 H 3.74267986 +1 -1.28105254 +1 -1.46219355 +1 0.0559 H 6.59694153 +1 -0.69398739 +1 -2.54417449 +1 0.0535 H 5.86011102 +1 -2.29491684 +1 -2.36387064 +1 0.0566 H 6.22755918 +1 -1.31853487 +1 -0.92710351 +1 0.0470 H 3.98879149 +1 -0.74538540 +1 1.64299935 +1 0.0580 H 6.31240155 +1 -1.36678599 +1 2.42850166 +1 0.0563 H 6.92180122 +1 0.23305963 +1 1.97289181 +1 0.0543 H 6.34205178 +1 -0.88191875 +1 0.72222587 +1 0.0509 H 0.09138356 +1 3.50161819 +1 1.80783884 +1 0.1528 H 2.63263427 +1 6.13169951 +1 -0.50552441 +1 0.1068 H -2.57364232 +1 1.65717853 +1 1.01160517 +1 0.2662 H -3.02112814 +1 1.05000400 +1 -0.33898692 +1 0.2738