SUMMARY OF PM7 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.336L) Fri Aug 9 11:06:14 2013 No. of days left = 115 Empirical Formula: C45 H33 N9 Ce = 88 atoms PM7 SPARKLE PRECISE NOINTER XYZ T=10D GNORM=0.25 + NOLOG EF GEO-OK SCFCRT=1.D-10 charge=+3 COORDINATION NUMBER = 10 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 1001.90163 KCAL/MOL = 4191.95640 KJ/MOL TOTAL ENERGY = -7654.14785 EV ELECTRONIC ENERGY = -102862.91421 EV CORE-CORE REPULSION = 95208.76636 EV GRADIENT NORM = 0.23662 DIPOLE = 0.09091 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 129 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 16.876375 EV HOMO LUMO ENERGIES (EV) = -16.876 -8.636 MOLECULAR WEIGHT = 839.932 COSMO AREA = 549.75 SQUARE ANGSTROMS COSMO VOLUME = 840.99 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 50 H 32 12.69133 H 56 H 16 12.34906 H 42 H 80 11.66597 SCF CALCULATIONS = 312 COMPUTATION TIME = 3 MINUTES AND 7.302 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 COORDINATION NUMBER = 10 Ce 0.00547153 +1 -0.00184946 +1 0.00238420 +1 3.0000 N 2.69575723 +1 -0.02446177 +1 -0.11119921 +1 -0.6586 N 1.30952577 +1 2.34642801 +1 -0.11282075 +1 -0.6466 N -1.44495336 +1 2.26552835 +1 -0.08783892 +1 -0.6597 N 0.48249066 +1 0.74916188 +1 2.54435203 +1 -0.6606 N 0.80465855 +1 -1.86857198 +1 1.76328867 +1 -0.6441 N -2.23196592 +1 -1.02340832 +1 1.09899671 +1 -0.6580 N -2.08879875 +1 -0.53234427 +1 -1.59824177 +1 -0.6461 N 0.20608487 +1 0.60422291 +1 -2.61416974 +1 -0.6596 N 0.29271489 +1 -2.53884272 +1 -0.85463740 +1 -0.6605 C 3.43405959 +1 -1.17233762 +1 -0.18047204 +1 0.1113 H 2.87479235 +1 -2.10680375 +1 -0.34327604 +1 0.1782 C 4.82371287 +1 -1.23297993 +1 -0.05978986 +1 -0.2076 H 5.34084751 +1 -2.19729711 +1 -0.12881748 +1 0.2073 C 5.53091691 +1 -0.05662226 +1 0.14499004 +1 0.0160 H 6.62547935 +1 -0.06126034 +1 0.26375562 +1 0.2108 C 4.81622059 +1 1.14363290 +1 0.18209933 +1 -0.2161 H 5.37065176 +1 2.07764394 +1 0.32770228 +1 0.1993 C 3.43070959 +1 1.13774220 +1 0.02990242 +1 0.1781 C 2.67865886 +1 2.42533617 +1 -0.00959188 +1 0.2004 C 3.36737929 +1 3.64075242 +1 0.03850014 +1 -0.2183 H 4.46143743 +1 3.67304298 +1 0.11118197 +1 0.2064 C 2.66008475 +1 4.83810874 +1 -0.00607386 +1 0.0197 H 3.18505749 +1 5.80567345 +1 0.04863869 +1 0.2148 C 1.27496915 +1 4.78474486 +1 -0.12608299 +1 -0.2184 H 0.70274750 +1 5.71999713 +1 -0.15409902 +1 0.2077 C 0.63859695 +1 3.54333391 +1 -0.20132088 +1 0.1977 C -0.84270892 +1 3.48019828 +1 -0.35481160 +1 0.1789 C -1.55503653 +1 4.61407385 +1 -0.73905388 +1 -0.2189 H -1.04250154 +1 5.54338234 +1 -1.01118556 +1 0.2002 C -2.95163106 +1 4.57708241 +1 -0.78049283 +1 0.0155 H -3.52708545 +1 5.46675776 +1 -1.07976895 +1 0.2110 C -3.58735584 +1 3.39772021 +1 -0.41679031 +1 -0.2094 H -4.68158235 +1 3.33316289 +1 -0.38897871 +1 0.2078 C -2.81116117 +1 2.28543709 +1 -0.08516891 +1 0.1135 H -3.31339804 +1 1.34705317 +1 0.19711575 +1 0.1786 C 0.30318666 +1 2.02570786 +1 2.99777688 +1 0.1110 H -0.25708873 +1 2.70574333 +1 2.33722748 +1 0.1782 C 0.77904628 +1 2.50757421 +1 4.21845349 +1 -0.2104 H 0.59087034 +1 3.54715290 +1 4.51124524 +1 0.2070 C 1.48888073 +1 1.64998034 +1 5.04790594 +1 0.0152 H 1.90686352 +1 1.99796009 +1 6.00522850 +1 0.2109 C 1.64501489 +1 0.32105996 +1 4.64478228 +1 -0.2163 H 2.19131288 +1 -0.36676215 +1 5.29997656 +1 0.2006 C 1.10793568 +1 -0.10611932 +1 3.43181963 +1 0.1796 C 1.17274628 +1 -1.54586267 +1 3.04823453 +1 0.1993 C 1.56861180 +1 -2.49911361 +1 3.99038184 +1 -0.2162 H 1.82170589 +1 -2.21277674 +1 5.01845515 +1 0.2069 C 1.64127638 +1 -3.83936623 +1 3.62384796 +1 0.0192 H 1.96649891 +1 -4.60517294 +1 4.34670264 +1 0.2149 C -2.38336374 +1 -1.22688633 +1 2.44168832 +1 0.1113 H -1.60911933 +1 -0.79421336 +1 3.09431294 +1 0.1784 C -3.43566093 +1 -1.93534710 +1 3.02463338 +1 -0.2084 H -3.48418456 +1 -2.05236639 +1 4.11368990 +1 0.2072 C -4.41246855 +1 -2.48136579 +1 2.20379836 +1 0.0158 H -5.24803241 +1 -3.06483166 +1 2.62045061 +1 0.2109 C -4.31773488 +1 -2.25720329 +1 0.82771986 +1 -0.2164 H -5.09472106 +1 -2.67144311 +1 0.17542978 +1 0.1994 C -3.25589255 +1 -1.51609652 +1 0.31204397 +1 0.1781 C -3.20104450 +1 -1.20221210 +1 -1.14495900 +1 0.2004 C -0.90061566 +1 0.55035723 +1 -3.43984341 +1 0.1792 C -2.07911728 +1 -0.20971839 +1 -2.93474039 +1 0.1976 C -3.09449778 +1 -0.58221150 +1 -3.81917603 +1 -0.2183 C -4.20445110 +1 -1.26930143 +1 -3.33782581 +1 0.0196 C -4.26032224 +1 -1.56841128 +1 -1.98013344 +1 -0.2182 H -5.14190199 +1 -2.08942397 +1 -1.58685432 +1 0.2064 H -5.02171457 +1 -1.56644273 +1 -4.01499124 +1 0.2149 H -3.03159031 +1 -0.34784909 +1 -4.88882868 +1 0.2077 C -0.94359957 +1 1.15508171 +1 -4.69416628 +1 -0.2189 H -1.85905515 +1 1.15336395 +1 -5.29598927 +1 0.2002 C 0.19815984 +1 1.77817694 +1 -5.20560856 +1 0.0157 H 0.17862528 +1 2.25763649 +1 -6.19655493 +1 0.2111 C 1.35527618 +1 1.75773703 +1 -4.43880746 +1 -0.2093 H 2.28848814 +1 2.19289254 +1 -4.81573760 +1 0.2078 C 1.31649532 +1 1.17282022 +1 -3.17156375 +1 0.1132 H 2.23158805 +1 1.16140347 +1 -2.55921231 +1 0.1783 C 0.08844339 +1 -2.92253077 +1 -2.15017738 +1 0.1110 H 0.01252074 +1 -2.11406347 +1 -2.89408320 +1 0.1784 C -0.02966218 +1 -4.24683196 +1 -2.57554115 +1 -0.2103 H -0.19110502 +1 -4.47230237 +1 -3.63621882 +1 0.2071 C 0.06203178 +1 -5.26444749 +1 -1.63565142 +1 0.0151 H -0.05472440 +1 -6.32047552 +1 -1.92458333 +1 0.2109 C 0.32648270 +1 -4.91520093 +1 -0.30863334 +1 -0.2168 H 0.41537014 +1 -5.71283060 +1 0.43746930 +1 0.2005 C 0.47494184 +1 -3.57460297 +1 0.04212750 +1 0.1796 C 0.86555317 +1 -3.20178525 +1 1.43229894 +1 0.1994 C 1.29373114 +1 -4.18990249 +1 2.32298609 +1 -0.2163 H 1.36521709 +1 -5.24055865 +1 2.01645226 +1 0.2068