SUMMARY OF PM3 CALCULATION MOPAC2009 (Version: 9.189L) Mon Jan 4 11:27:49 2010 Empirical Formula: C26 H30 N8 O6 Tm = 71 atoms PM3 SPARKLE CHARGE=1 BFGS GNORM=0.25 XYZ Thulium complex, CCDC: MEDNAK PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 281.79863 KCAL = 1179.04546 KJ TOTAL ENERGY = -6628.39294 EV ELECTRONIC ENERGY = -75447.06210 EV CORE-CORE REPULSION = 68818.66916 EV GRADIENT NORM = 0.22694 DIPOLE = 1.93309 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 106 CHARGE ON SYSTEM = 1 IONIZATION POTENTIAL = 13.190063 EV HOMO LUMO ENERGIES (EV) = -13.190 -4.833 MOLECULAR WEIGHT = 719.507 COSMO AREA = 463.45 SQUARE ANGSTROMS COSMO VOLUME = 631.98 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 61 H 32 13.64817 H 48 H 20 12.34725 O 15 O 14 7.81681 SCF CALCULATIONS = 833 COMPUTATION TIME = 1 MINUTES AND 48.779 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM3 SPARKLE CHARGE=1 BFGS GNORM=0.25 XYZ Thulium complex, CCDC: MEDNAK Tm -0.27028435 +1 0.09573015 +1 0.03899701 +1 3.0000 O 2.15363910 +1 0.01244423 +1 -0.18290791 +1 -0.9646 O -2.17741278 +1 1.41501913 +1 -0.23261401 +1 -0.9007 O -2.01818760 +1 0.28444497 +1 1.57518083 +1 -0.9017 O 1.24836083 +1 -1.43629739 +1 -1.09121575 +1 -0.9678 N 0.22257530 +1 1.32469851 +1 -2.03492271 +1 -0.4056 N -1.51799898 +1 -0.60154329 +1 -1.97036270 +1 -0.4154 N 0.51221401 +1 0.98011602 +1 2.20528573 +1 -0.3891 N -1.53906707 +1 -2.02913967 +1 0.11236751 +1 -0.3466 N 0.27628794 +1 2.50590654 +1 0.21195442 +1 -0.3063 N 0.35031745 +1 -1.56726359 +1 1.74409612 +1 -0.3975 N -2.73835117 +1 0.70535097 +1 0.63718146 +1 1.3406 N 2.49198911 +1 -1.03547301 +1 -0.90799747 +1 1.4710 O -3.90427851 +1 0.42417369 +1 0.56325933 +1 -0.5377 O 3.53369559 +1 -1.46383273 +1 -1.26575946 +1 -0.5344 C 0.41009840 +1 3.34957636 +1 -0.88616473 +1 0.0140 C 0.53954540 +1 4.73625448 +1 -0.81810033 +1 -0.0750 H 0.61477499 +1 5.32202419 +1 -1.74354080 +1 0.1380 C 0.56969488 +1 5.35724394 +1 0.42523908 +1 0.0021 H 0.63787427 +1 6.44933343 +1 0.50705799 +1 0.1348 C 0.54127601 +1 4.55834337 +1 1.56423666 +1 -0.0723 H 0.61729512 +1 4.99993408 +1 2.56645069 +1 0.1387 C 0.43213824 +1 3.17749526 +1 1.42300395 +1 -0.0021 C 0.58706497 +1 2.25473350 +1 2.54766709 +1 0.1058 H 0.80871609 +1 2.63119372 +1 3.56419784 +1 0.1495 C 0.89445741 +1 0.07159686 +1 3.37216956 +1 -0.0120 H -0.05835242 +1 -0.12570861 +1 3.92907519 +1 0.1053 C 1.94160941 +1 0.63850541 +1 4.33621024 +1 -0.1193 H 1.58085355 +1 1.58718425 +1 4.79121889 +1 0.0598 H 2.87530562 +1 0.89530958 +1 3.79483042 +1 0.0770 C 2.23192616 +1 -0.38301847 +1 5.42427686 +1 -0.0970 H 2.97122925 +1 0.03115347 +1 6.13709896 +1 0.0728 H 1.31710956 +1 -0.58034478 +1 6.01870128 +1 0.0618 C 2.75942963 +1 -1.67480621 +1 4.82292378 +1 -0.0958 H 2.95097724 +1 -2.41560146 +1 5.62337170 +1 0.0718 H 3.74044069 +1 -1.49314509 +1 4.33838231 +1 0.0681 C 1.78579229 +1 -2.26023729 +1 3.81165831 +1 -0.1143 H 2.24481508 +1 -3.15226877 +1 3.33812768 +1 0.0702 H 0.86643131 +1 -2.62739756 +1 4.31965970 +1 0.0588 C 1.44363552 +1 -1.21941682 +1 2.74686397 +1 -0.0224 H 2.37549607 +1 -1.02148334 +1 2.15447259 +1 0.1237 C -0.29236672 +1 -2.68320271 +1 2.03218631 +1 0.1045 H -0.07866530 +1 -3.34656817 +1 2.89069544 +1 0.1510 C -1.39845500 +1 -2.98091107 +1 1.11886843 +1 0.0305 C -2.19926796 +1 -4.11313379 +1 1.26797059 +1 -0.0772 H -2.02852482 +1 -4.79204010 +1 2.11393250 +1 0.1397 C -3.20406064 +1 -4.36462560 +1 0.34206838 +1 0.0121 H -3.87089316 +1 -5.22887509 +1 0.45510218 +1 0.1360 C -3.32477062 +1 -3.50952133 +1 -0.75079342 +1 -0.0643 H -4.06744068 +1 -3.69873418 +1 -1.53715458 +1 0.1410 C -2.48111993 +1 -2.40776746 +1 -0.84663635 +1 -0.0050 C -2.41539856 +1 -1.57023140 +1 -2.04422994 +1 0.1140 H -3.04010840 +1 -1.80046111 +1 -2.92844245 +1 0.1537 C -1.35171244 +1 0.10067271 +1 -3.32057589 +1 -0.0056 H -2.07170658 +1 0.95980246 +1 -3.30286682 +1 0.1068 C -1.61824197 +1 -0.76521640 +1 -4.55597722 +1 -0.1204 H -0.95661721 +1 -1.65592364 +1 -4.56122672 +1 0.0766 H -2.65911848 +1 -1.15700224 +1 -4.54373183 +1 0.0603 C -1.39076380 +1 0.06020916 +1 -5.81237342 +1 -0.0967 H -2.10475034 +1 0.90757243 +1 -5.84920640 +1 0.0625 H -1.60693580 +1 -0.55562097 +1 -6.70691681 +1 0.0730 C 0.03886297 +1 0.57125161 +1 -5.86819919 +1 -0.0962 H 0.74222013 +1 -0.28154734 +1 -5.95877964 +1 0.0680 H 0.18787460 +1 1.18292085 +1 -6.77920476 +1 0.0721 C 0.38419146 +1 1.39742386 +1 -4.63897807 +1 -0.1143 H -0.18167024 +1 2.35553312 +1 -4.64033458 +1 0.0592 H 1.45614534 +1 1.68042800 +1 -4.67940067 +1 0.0708 C 0.10171443 +1 0.59742347 +1 -3.36809938 +1 -0.0220 H 0.82575427 +1 -0.25872787 +1 -3.33893751 +1 0.1222 C 0.39728976 +1 2.62750983 +1 -2.16037869 +1 0.1128 H 0.48715377 +1 3.17593066 +1 -3.11622819 +1 0.1491