SUMMARY OF PM3 CALCULATION MOPAC2009 (Version: 9.189L) Mon Jan 4 21:04:22 2010 Empirical Formula: C24 H50 N6 O7 Yb = 88 atoms PM3 SPARKLE CHARGE=3 BFGS GNORM=0.25 XYZ Ytterbium complex, CCDC: QAKXIJ PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 135.07140 KCAL = 565.13874 KJ TOTAL ENERGY = -6671.76137 EV ELECTRONIC ENERGY = -75648.43030 EV CORE-CORE REPULSION = 68976.66893 EV GRADIENT NORM = 0.24588 WARNING -- GEOMETRY IS NOT AT A STATIONARY POINT DIPOLE = 0.41734 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 109 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 17.341323 EV HOMO LUMO ENERGIES (EV) = -17.341 -7.464 MOLECULAR WEIGHT = 707.735 COSMO AREA = 535.42 SQUARE ANGSTROMS COSMO VOLUME = 747.76 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 85 H 49 13.08709 H 85 H 49 13.08579 H 32 H 77 12.08030 SCF CALCULATIONS = 943 COMPUTATION TIME = 2 MINUTES AND 17.806 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM3 SPARKLE CHARGE=3 BFGS GNORM=0.25 XYZ Ytterbium complex, CCDC: QAKXIJ Yb 0.00000000 +0 0.00000000 +0 0.00000000 +0 3.0000 O 2.34066101 +1 0.00000000 +0 0.00000000 +0 -0.8270 O -2.32089430 +1 0.28705772 +0 0.00000000 +0 -0.8269 O 0.60752480 +1 2.25236123 +1 -0.21287632 +1 -0.8226 O -0.83320794 +1 -1.35290359 +1 1.72245712 +1 -0.8250 O -0.26456856 +1 0.19835153 +1 -2.32088036 +1 -0.8032 O 0.29262722 +1 -2.11046947 +1 -0.97874280 +1 -0.8047 O 0.32451644 +1 0.98772744 +1 2.15435736 +1 -0.5910 N -4.43929026 +1 0.98425359 +1 -0.01717520 +1 0.1580 N 4.53955576 +1 -0.21439924 +1 0.33041047 +1 0.1621 N -1.41162753 +1 -3.01902307 +1 3.09210596 +1 0.1610 N -1.07661606 +1 0.71380357 +1 -4.33679755 +1 0.1266 N 0.50551068 +1 -4.15911058 +1 -1.86355034 +1 0.1521 N 0.98492502 +1 4.36575125 +1 -0.83052676 +1 0.1671 C 0.64925805 +1 -2.81085549 +1 -1.97842589 +1 0.3147 C 1.22445560 +1 -2.12588952 +1 -3.20334817 +1 -0.1118 H 1.77345884 +1 -2.86529977 +1 -3.83449625 +1 0.1084 H 1.98917368 +1 -1.39232267 +1 -2.87628705 +1 0.0905 C 0.16844363 +1 -1.45194463 +1 -4.06674845 +1 -0.1062 H 0.61827876 +1 -1.27042578 +1 -5.06964992 +1 0.1098 H -0.68475847 +1 -2.14185178 +1 -4.24757199 +1 0.0999 C -0.38704805 +1 -0.14965302 +1 -3.53314213 +1 0.3345 C 0.89194020 +1 -5.09633162 +1 -2.94739804 +1 -0.1278 H 1.40112079 +1 -4.57513684 +1 -3.77538201 +1 0.0768 H 0.00116255 +1 -5.60104555 +1 -3.34985057 +1 0.0875 H 1.57675857 +1 -5.86548504 +1 -2.55823560 +1 0.0927 C -0.08338025 +1 -4.78725332 +1 -0.65783446 +1 -0.1068 H 0.35110796 +1 -4.37219444 +1 0.26962718 +1 0.0693 H 0.09819443 +1 -5.87256736 +1 -0.66457329 +1 0.0941 H -1.16906000 +1 -4.61798070 +1 -0.63122656 +1 0.0620 C -1.27866521 +1 0.43508576 +1 -5.78042085 +1 -0.1210 H -0.32626401 +1 0.48924309 +1 -6.32971881 +1 0.0794 H -1.96328112 +1 1.17953252 +1 -6.21666322 +1 0.0978 H -1.71715060 +1 -0.56207479 +1 -5.93409519 +1 0.0743 C -1.67893561 +1 1.96100857 +1 -3.81532986 +1 -0.1096 H -0.92268059 +1 2.60478557 +1 -3.33169014 +1 0.0655 H -2.46103797 +1 1.73946278 +1 -3.06626928 +1 0.0629 H -2.13887254 +1 2.52598149 +1 -4.64077122 +1 0.0938 C 3.49009527 +1 0.54330179 +1 -0.08355735 +1 0.3133 C 3.62837401 +1 1.94830901 +1 -0.63775246 +1 -0.1111 H 3.28480126 +1 1.93888795 +1 -1.69275284 +1 0.0966 H 4.70357821 +1 2.24404963 +1 -0.68451530 +1 0.1109 C 2.87376234 +1 2.99518976 +1 0.17656553 +1 -0.1067 H 2.84156545 +1 2.71845796 +1 1.25078112 +1 0.0884 H 3.44080064 +1 3.95579955 +1 0.13846481 +1 0.1115 C 1.45078595 +1 3.20282263 +1 -0.30516487 +1 0.3076 C 5.94541901 +1 0.25925126 +1 0.28698182 +1 -0.1288 H 6.02535621 +1 1.28428853 +1 -0.11121142 +1 0.0782 H 6.54808111 +1 -0.40381385 +1 -0.35231367 +1 0.0923 H 6.37906243 +1 0.24929778 +1 1.29860092 +1 0.0926 C 4.34935460 +1 -1.59131463 +1 0.84819743 +1 -0.0996 H 3.88694530 +1 -2.23269318 +1 0.08484551 +1 0.0636 H 3.70083115 +1 -1.58630091 +1 1.73554201 +1 0.0631 H 5.31689235 +1 -2.03301936 +1 1.13130223 +1 0.0974 C 1.82531645 +1 5.58075736 +1 -0.96956177 +1 -0.1294 H 2.84488690 +1 5.42239297 +1 -0.58004374 +1 0.0794 H 1.37416095 +1 6.41867160 +1 -0.41590693 +1 0.0952 H 1.90175642 +1 5.86945662 +1 -2.02866599 +1 0.0900 C -0.41489083 +1 4.49767958 +1 -1.30048779 +1 -0.1123 H -0.60720219 +1 3.80589790 +1 -2.14133084 +1 0.0655 H -0.60977475 +1 5.52455676 +1 -1.64434662 +1 0.0975 H -1.12741569 +1 4.26226670 +1 -0.49587941 +1 0.0682 C -1.74998696 +1 -1.87911905 +1 2.43369799 +1 0.3129 C -3.11356954 +1 -1.22188528 +1 2.52233973 +1 -0.1090 H -2.98271087 +1 -0.20300613 +1 2.94165520 +1 0.0946 H -3.75726712 +1 -1.75969788 +1 3.25866944 +1 0.1108 C -3.84309620 +1 -1.17423349 +1 1.18365398 +1 -0.1090 H -3.60561875 +1 -2.06585605 +1 0.56751859 +1 0.0966 H -4.94096478 +1 -1.23505774 +1 1.37523605 +1 0.1103 C -3.51712236 +1 0.06365170 +1 0.37208242 +1 0.3209 C -0.06185856 +1 -3.61942559 +1 2.96157549 +1 -0.1120 H 0.14146688 +1 -3.89437544 +1 1.91002780 +1 0.0680 H 0.01621701 +1 -4.52804610 +1 3.57749041 +1 0.0975 H 0.71412700 +1 -2.91364822 +1 3.29002243 +1 0.0675 C -2.34456832 +1 -3.73633029 +1 3.99625612 +1 -0.1286 H -3.32274490 +1 -3.23187730 +1 4.06536129 +1 0.0796 H -1.91856155 +1 -3.79619208 +1 5.00967204 +1 0.0947 H -2.51123519 +1 -4.76120352 +1 3.63207077 +1 0.0892 C -4.05887318 +1 2.16940110 +1 -0.82280473 +1 -0.1083 H -3.34989975 +1 2.80539870 +1 -0.27187717 +1 0.0624 H -4.94822010 +1 2.77081875 +1 -1.06360379 +1 0.0966 H -3.57798083 +1 1.86593875 +1 -1.77075364 +1 0.0659 C -5.88070930 +1 0.87505316 +1 0.31793550 +1 -0.1273 H -6.09814739 +1 -0.02896309 +1 0.91079408 +1 0.0791 H -6.48155990 +1 0.83267377 +1 -0.60320498 +1 0.0913 H -6.20182169 +1 1.75279979 +1 0.89908230 +1 0.0917 H 0.66184284 +1 1.87038949 +1 2.35345399 +1 0.2897 H 0.14467894 +1 0.59504313 +1 3.01820144 +1 0.2939