SUMMARY OF PM7 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.336L) Tue Aug 13 15:35:21 2013 No. of days left = 111 Empirical Formula: C40 H32 N8 Lu = 81 atoms PM7 SPARKLE PRECISE NOINTER XYZ T=10D GNORM=0.25 + NOLOG GEO-OK EF SCFCRT=1.D-10 CHARGE=3.0 COORDINATION NUMBER = 8 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 235.35233 KCAL/MOL = 984.71415 KJ/MOL TOTAL ENERGY = -6835.59248 EV ELECTRONIC ENERGY = -87458.00033 EV CORE-CORE REPULSION = 80622.40784 EV GRADIENT NORM = 0.22910 DIPOLE = 0.09963 DEBYE POINT GROUP: C2 NO. OF FILLED LEVELS = 116 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 17.363157 EV HOMO LUMO ENERGIES (EV) = -17.363 -8.986 MOLECULAR WEIGHT = 799.713 COSMO AREA = 519.23 SQUARE ANGSTROMS COSMO VOLUME = 762.65 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 69 H 51 12.23216 H 33 H 15 12.12980 H 77 H 41 11.82736 SCF CALCULATIONS = 258 COMPUTATION TIME = 1 MINUTES AND 13.605 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM7 SPARKLE PRECISE NOINTER XYZ T=10D GNORM=0.25 + NOLOG GEO-OK EF SCFCRT=1.D-10 CHARGE=3.0 COORDINATION NUMBER = 8 Lu -0.01474488 +1 0.02456010 +1 0.02532247 +1 3.0000 N 2.42476211 +1 0.06282827 +1 -0.12119066 +1 -0.7472 N 0.98342430 +1 -2.20523176 +1 -0.12270519 +1 -0.7273 N -2.05268572 +1 0.50577847 +1 1.29053119 +1 -0.7361 N 0.03710924 +1 -0.83106358 +1 2.31352705 +1 -0.7441 N -1.69076347 +1 -1.30558967 +1 -1.15610518 +1 -0.7472 N 0.44713919 +1 -0.21614825 +1 -2.36607367 +1 -0.7273 N 0.55621217 +1 2.02573290 +1 1.31172765 +1 -0.7361 N -0.78680241 +1 2.09870234 +1 -1.01034674 +1 -0.7441 C 3.20066430 +1 1.19684808 +1 -0.06784539 +1 0.1224 H 2.66183916 +1 2.14961390 +1 0.05499004 +1 0.1805 C 4.59016700 +1 1.21954318 +1 -0.16093147 +1 -0.2107 H 5.12883367 +1 2.17474447 +1 -0.10823469 +1 0.2113 C 5.27977662 +1 0.02329936 +1 -0.31794277 +1 0.0360 H 6.37908211 +1 0.00090161 +1 -0.38641848 +1 0.2115 C 4.53599687 +1 -1.15652902 +1 -0.38891359 +1 -0.2215 H 5.06565127 +1 -2.10945812 +1 -0.51051893 +1 0.2046 C 3.14812525 +1 -1.11204860 +1 -0.30126361 +1 0.2118 C 2.34139802 +1 -2.36016215 +1 -0.37949585 +1 0.1877 C 2.93241798 +1 -3.58331807 +1 -0.67301727 +1 -0.2190 H 4.00014845 +1 -3.65657924 +1 -0.91343122 +1 0.2056 C 2.16360409 +1 -4.75139176 +1 -0.66004130 +1 0.0336 H 2.61949422 +1 -5.72728450 +1 -0.89435466 +1 0.2163 C 0.82070023 +1 -4.64374244 +1 -0.32603160 +1 -0.2171 H 0.18329647 +1 -5.53565042 +1 -0.26361103 +1 0.2138 C 0.28285585 +1 -3.38310993 +1 -0.06654546 +1 0.1318 H -0.78040723 +1 -3.30351632 +1 0.20613941 +1 0.1759 C -3.13453194 +1 1.19360921 +1 0.79660678 +1 0.1259 H -3.12315553 +1 1.40410638 +1 -0.28384960 +1 0.1775 C -4.21754150 +1 1.62908757 +1 1.55756827 +1 -0.2188 H -5.03818965 +1 2.18079380 +1 1.08010081 +1 0.2135 C -4.24346541 +1 1.35567583 +1 2.91936520 +1 0.0362 H -5.07518798 +1 1.69860459 +1 3.55632302 +1 0.2156 C -3.18759779 +1 0.61695175 +1 3.45981615 +1 -0.2227 H -3.20156525 +1 0.37945555 +1 4.53068803 +1 0.2058 C -2.14420254 +1 0.19601346 +1 2.64249445 +1 0.2010 C -1.02999076 +1 -0.62910179 +1 3.18186976 +1 0.2093 C -1.08514754 +1 -1.15003309 +1 4.47034371 +1 -0.2189 H -1.96325100 +1 -0.99275221 +1 5.10863232 +1 0.2046 C -0.01169718 +1 -1.89149831 +1 4.97011648 +1 0.0373 H -0.04136754 +1 -2.30847908 +1 5.98960170 +1 0.2126 C 1.09048198 +1 -2.08021279 +1 4.14524985 +1 -0.2145 H 1.96502391 +1 -2.64253584 +1 4.49754438 +1 0.2111 C 1.07484232 +1 -1.55101807 +1 2.85660436 +1 0.1282 H 1.94866114 +1 -1.70816687 +1 2.20541348 +1 0.1766 C -2.82541773 +1 -1.83257060 +1 -0.58536526 +1 0.1224 H -2.97317593 +1 -1.62358562 +1 0.48593163 +1 0.1805 C -3.77569307 +1 -2.59849036 +1 -1.25636544 +1 -0.2107 H -4.65382024 +1 -2.97927153 +1 -0.71858245 +1 0.2113 C -3.59808170 +1 -2.86967917 +1 -2.60771268 +1 0.0360 H -4.33259983 +1 -3.46447191 +1 -3.17366497 +1 0.2115 C -2.45478532 +1 -2.36588746 +1 -3.23163298 +1 -0.2215 H -2.30107985 +1 -2.56920501 +1 -4.29862834 +1 0.2046 C -1.53595787 +1 -1.61665587 +1 -2.50341485 +1 0.2118 C -0.31078529 +1 -1.07657092 +1 -3.15301822 +1 0.1877 C 0.01897637 +1 -1.41150412 +1 -4.46093288 +1 -0.2190 H -0.58133990 +1 -2.12912398 +1 -5.03352219 +1 0.2056 C 1.13184394 +1 -0.82559978 +1 -5.07240976 +1 0.0336 H 1.40613456 +1 -1.08519779 +1 -6.10806096 +1 0.2163 C 1.86328577 +1 0.10141172 +1 -4.34290644 +1 -0.2171 H 2.72230081 +1 0.61836728 +1 -4.79075368 +1 0.2138 C 1.49459691 +1 0.37472411 +1 -3.02563668 +1 0.1318 H 2.07230946 +1 1.11669023 +1 -2.45386913 +1 0.1759 C 1.23540851 +1 2.01915065 +1 2.50591450 +1 0.1259 H 1.66966079 +1 1.05484113 +1 2.81141590 +1 0.1775 C 1.40577248 +1 3.12802514 +1 3.33235956 +1 -0.2188 H 1.95829541 +1 3.03017410 +1 4.27623693 +1 0.2135 C 0.87072059 +1 4.35050874 +1 2.94620151 +1 0.0361 H 0.97073987 +1 5.24555535 +1 3.58176480 +1 0.2156 C 0.21127732 +1 4.41815393 +1 1.71607094 +1 -0.2227 H -0.20307585 +1 5.38015677 +1 1.38993465 +1 0.2058 C 0.09041789 +1 3.27816796 +1 0.92887250 +1 0.2010 C -0.56729591 +1 3.33086029 +1 -0.40449628 +1 0.2093 C -0.92287270 +1 4.54683360 +1 -0.97858601 +1 -0.2189 H -0.69934292 +1 5.49712412 +1 -0.47837642 +1 0.2046 C -1.57289410 +1 4.57156541 +1 -2.21498040 +1 0.0373 H -1.86180813 +1 5.52763271 +1 -2.68032868 +1 0.2126 C -1.84572470 +1 3.35706155 +1 -2.83249762 +1 -0.2145 H -2.36800302 +1 3.32328925 +1 -3.79745954 +1 0.2111 C -1.44380682 +1 2.17434335 +1 -2.21566041 +1 0.1282 H -1.65788691 +1 1.21508163 +1 -2.71195718 +1 0.1766