SUMMARY OF PM7 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.336L) Fri Aug 9 11:04:00 2013 No. of days left = 115 Empirical Formula: C18 H27 N9 Pr = 55 atoms PM7 SPARKLE PRECISE NOINTER XYZ T=10D GNORM=0.25 + NOLOG EF GEO-OK SCFCRT=1.D-10 CHARGE=3.0 COORDINATION NUMBER = 9 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 785.79231 KCAL/MOL = 3287.75502 KJ/MOL TOTAL ENERGY = -4261.56356 EV ELECTRONIC ENERGY = -35588.95382 EV CORE-CORE REPULSION = 31327.39026 EV GRADIENT NORM = 0.22822 DIPOLE = 0.03864 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 72 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 20.298615 EV HOMO LUMO ENERGIES (EV) = -20.299 -6.986 MOLECULAR WEIGHT = 510.379 COSMO AREA = 496.38 SQUARE ANGSTROMS COSMO VOLUME = 573.46 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 35 H 43 10.94529 H 49 H 46 10.87736 H 52 H 38 10.49393 SCF CALCULATIONS = 191 COMPUTATION TIME = 27.465 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM7 SPARKLE PRECISE NOINTER XYZ T=10D GNORM=0.25 + NOLOG EF GEO-OK SCFCRT=1.D-10 CHARGE=3.0 COORDINATION NUMBER = 9 Pr 0.01647241 +1 0.01076198 +1 0.01753746 +1 3.0000 N 2.58118208 +1 0.03922592 +1 -0.00573258 +1 -0.6465 N 0.67010361 +1 -2.46150898 +1 0.21767382 +1 -0.6465 N 0.70240378 +1 -0.26882903 +1 2.47341582 +1 -0.6463 N -0.00304301 +1 1.84245357 +1 -1.77810343 +1 -0.6466 N -1.91971973 +1 -0.64620149 +1 -1.53089996 +1 -0.6477 N -1.91756244 +1 1.54832807 +1 0.70702368 +1 -0.6468 N 0.91749445 +1 -0.88848578 +1 -2.21662889 +1 -0.6299 N -1.76693238 +1 -1.30227996 +1 1.32386686 +1 -0.6305 N 0.90419497 +1 2.22614819 +1 0.97414082 +1 -0.6305 C 3.74625385 +1 0.05439567 +1 -0.01476983 +1 0.4169 C 5.17129792 +1 0.07378755 +1 -0.02657358 +1 -0.4698 C 0.96327555 +1 -3.58603575 +1 0.30237377 +1 0.4170 C 1.32037383 +1 -4.96203353 +1 0.40376484 +1 -0.4699 C 1.01348875 +1 -0.39263573 +1 3.58950199 +1 0.4169 C 1.39226602 +1 -0.54276839 +1 4.95522704 +1 -0.4702 C -0.00689670 +1 2.67156359 +1 -2.59685571 +1 0.4170 C -0.01000982 +1 3.68543420 +1 -3.59870170 +1 -0.4696 C -2.80126890 +1 -0.94240384 +1 -2.23298827 +1 0.4179 C -3.87940413 +1 -1.30599546 +1 -3.09142112 +1 -0.4697 C -2.79524709 +1 2.24638956 +1 1.02356227 +1 0.4172 C -3.86804367 +1 3.10038190 +1 1.41249712 +1 -0.4701 C 1.33071148 +1 -1.29777960 +1 -3.22588027 +1 0.4047 C 1.83738580 +1 -1.79904654 +1 -4.46047329 +1 -0.4721 C -2.56923144 +1 -1.90001983 +1 1.92046672 +1 0.4052 C -3.55047129 +1 -2.63199166 +1 2.65095302 +1 -0.4721 C 1.30373869 +1 3.23086197 +1 1.40752007 +1 0.4051 C 1.79223977 +1 4.46057816 +1 1.93796842 +1 -0.4720 H 5.59914104 +1 0.13312075 +1 -1.05636075 +1 0.2336 H 5.62548543 +1 -0.83458082 +1 0.43766436 +1 0.2335 H 5.60177138 +1 0.94223863 +1 0.52733731 +1 0.2324 H 0.67017487 +1 -5.53202881 +1 1.11001367 +1 0.2326 H 2.36565747 +1 -5.11804039 +1 0.76421252 +1 0.2335 H 1.25257859 +1 -5.50392403 +1 -0.57036497 +1 0.2334 H 1.94298393 +1 0.34169872 +1 5.35634836 +1 0.2326 H 2.06201345 +1 -1.41903717 +1 5.13020561 +1 0.2336 H 0.52011490 +1 -0.68783899 +1 5.63738785 +1 0.2335 H 0.38694952 +1 4.66292573 +1 -3.23344286 +1 0.2327 H -1.03008182 +1 3.90410549 +1 -3.99715155 +1 0.2337 H 0.61155468 +1 3.42306109 +1 -4.48836380 +1 0.2328 H -4.66330484 +1 -1.91173611 +1 -2.57651890 +1 0.2328 H -3.55419182 +1 -1.91771142 +1 -3.96708977 +1 0.2332 H -4.41353839 +1 -0.42438630 +1 -3.52098862 +1 0.2335 H -4.82628834 +1 2.55218467 +1 1.57809416 +1 0.2324 H -4.09884627 +1 3.88646206 +1 0.65372678 +1 0.2334 H -3.66688976 +1 3.64896108 +1 2.36423696 +1 0.2338 H 1.95579611 +1 -1.00795340 +1 -5.23915846 +1 0.2325 H 1.18126695 +1 -2.57699166 +1 -4.91955895 +1 0.2329 H 2.84240148 +1 -2.27442464 +1 -4.36043798 +1 0.2319 H -4.38698032 +1 -1.99301119 +1 3.02279154 +1 0.2326 H -3.13576451 +1 -3.13863190 +1 3.55496434 +1 0.2318 H -4.03290535 +1 -3.43899261 +1 2.04882373 +1 0.2330 H 1.21167459 +1 4.81709396 +1 2.82251205 +1 0.2329 H 1.76166527 +1 5.29838357 +1 1.20083378 +1 0.2323 H 2.85327705 +1 4.40007343 +1 2.27912845 +1 0.2320