SUMMARY OF RM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 13.227L) Mon Aug 19 21:16:54 2013 No. of days left = 361 Empirical Formula: C45 H33 N9 Nd = 88 atoms RM1 SPARKLE PRECISE NOINTER XYZ BFGS T=10D GNORM=0.25 + NOLOG GEO-OK SCFCRT=1.D-10 CHARGE=+3 NUMERO DE COORDENAÇÃO = 9 PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 643.34703 KCAL/MOL = 2691.76399 KJ/MOL TOTAL ENERGY = -8010.50697 EV ELECTRONIC ENERGY = -104148.20975 EV CORE-CORE REPULSION = 96137.70278 EV GRADIENT NORM = 0.20360 DIPOLE = 0.00505 DEBYE POINT GROUP: D3 NO. OF FILLED LEVELS = 129 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 16.710034 EV HOMO LUMO ENERGIES (EV) = -16.710 -8.374 MOLECULAR WEIGHT = 844.056 COSMO AREA = 544.85 SQUARE ANGSTROMS COSMO VOLUME = 826.49 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 50 H 32 12.40972 H 56 H 16 12.15772 H 42 H 80 11.65114 SCF CALCULATIONS = 532 WALL-CLOCK TIME = 3 MINUTES AND 12.578 SECONDS COMPUTATION TIME = 4 MINUTES AND 53.950 SECONDS FINAL GEOMETRY OBTAINED CHARGE RM1 SPARKLE PRECISE NOINTER XYZ BFGS T=10D GNORM=0.25 + NOLOG GEO-OK SCFCRT=1.D-10 CHARGE=+3 NUMERO DE COORDENAÇÃO = 9 Nd 0.06029211 +1 -0.00929260 +1 -0.04790588 +1 3.0000 N 2.67295004 +1 -0.03096485 +1 -0.15157190 +1 -0.5266 N 1.23638660 +1 2.28098985 +1 -0.23777145 +1 -0.5281 N -1.47800107 +1 2.10406682 +1 -0.11552197 +1 -0.5266 N -2.03407343 +1 -1.06346308 +1 1.11013682 +1 -0.5263 N -1.95498688 +1 -0.55960742 +1 -1.56435481 +1 -0.5280 N 0.31033134 +1 0.54964100 +1 -2.59008266 +1 -0.5266 N 0.35531336 +1 -2.45822994 +1 -0.91643747 +1 -0.5264 N 0.53277294 +1 0.84396491 +1 2.37804193 +1 -0.5266 N 0.89554022 +1 -1.75707715 +1 1.65848006 +1 -0.5280 C 3.45148547 +1 -1.15087113 +1 -0.15661871 +1 0.0697 H 2.93906968 +1 -2.11996403 +1 -0.26161611 +1 0.1418 C 4.84572835 +1 -1.16086502 +1 -0.04765554 +1 -0.1427 H 5.39480287 +1 -2.11115165 +1 -0.06303153 +1 0.1675 C 5.51472796 +1 0.04498139 +1 0.07665321 +1 0.0265 H 6.60843296 +1 0.07916623 +1 0.18295610 +1 0.1636 C 4.76758058 +1 1.22286606 +1 0.05028321 +1 -0.1311 H 5.28568964 +1 2.19003977 +1 0.12768117 +1 0.1604 C 3.38356308 +1 1.15615736 +1 -0.08411034 +1 0.0844 C 2.60451535 +1 2.41032191 +1 -0.19827355 +1 0.1288 C 3.27066092 +1 3.63477456 +1 -0.29162850 +1 -0.1429 H 4.36847111 +1 3.68865454 +1 -0.24291355 +1 0.1667 C 2.53047049 +1 4.79946787 +1 -0.45133979 +1 0.0302 H 3.03185976 +1 5.77493606 +1 -0.53440810 +1 0.1657 C 1.14522960 +1 4.70879779 +1 -0.50424243 +1 -0.1428 H 0.54369877 +1 5.62065413 +1 -0.63483331 +1 0.1667 C 0.53829574 +1 3.45590386 +1 -0.38722604 +1 0.1289 C -0.93883594 +1 3.35118399 +1 -0.38533755 +1 0.0844 C -1.70373709 +1 4.49107092 +1 -0.61679116 +1 -0.1312 H -1.23057770 +1 5.45496084 +1 -0.85527312 +1 0.1604 C -3.09438891 +1 4.41598002 +1 -0.53487338 +1 0.0265 H -3.71373067 +1 5.30635922 +1 -0.71453767 +1 0.1636 C -3.66901362 +1 3.19903390 +1 -0.20940145 +1 -0.1426 H -4.75702583 +1 3.09971730 +1 -0.10394285 +1 0.1675 C -2.83801766 +1 2.09142143 +1 -0.01315536 +1 0.0697 H -3.31417740 +1 1.13431175 +1 0.25132258 +1 0.1418 C 0.33111494 +1 2.11933388 +1 2.81734803 +1 0.0696 H -0.20017905 +1 2.80689435 +1 2.14084023 +1 0.1418 C 0.73793959 +1 2.61483746 +1 4.06022729 +1 -0.1428 H 0.53206510 +1 3.65749867 +1 4.33429156 +1 0.1675 C 1.39910974 +1 1.76756412 +1 4.93314870 +1 0.0265 H 1.75188922 +1 2.12330850 +1 5.91172498 +1 0.1636 C 1.59646897 +1 0.44143025 +1 4.54746899 +1 -0.1311 H 2.10114517 +1 -0.24992543 +1 5.23814392 +1 0.1604 C 1.14299789 +1 0.01281744 +1 3.30306624 +1 0.0845 C 1.27572689 +1 -1.41529653 +1 2.93465872 +1 0.1289 C 1.73601595 +1 -2.33583082 +1 3.87938742 +1 -0.1428 H 2.04052930 +1 -2.01175821 +1 4.88571349 +1 0.1667 C 1.80549049 +1 -3.68076947 +1 3.53837263 +1 0.0302 H 2.15698054 +1 -4.42610760 +1 4.26693528 +1 0.1657 C -2.15998990 +1 -1.29829937 +1 2.44773835 +1 0.0695 H -1.38084066 +1 -0.88540598 +1 3.10731851 +1 0.1418 C -3.20422030 +1 -2.01297411 +1 3.04329798 +1 -0.1429 H -3.22888928 +1 -2.15208383 +1 4.13172851 +1 0.1675 C -4.20098578 +1 -2.53573781 +1 2.23695569 +1 0.0264 H -5.02872680 +1 -3.11983783 +1 2.66386919 +1 0.1636 C -4.13936097 +1 -2.29131651 +1 0.86482859 +1 -0.1312 H -4.93406807 +1 -2.68238708 +1 0.21273402 +1 0.1604 C -3.08214093 +1 -1.54921178 +1 0.34570904 +1 0.0844 C -3.06943826 +1 -1.21481291 +1 -1.09674757 +1 0.1289 C -0.78043465 +1 0.44538896 +1 -3.43754216 +1 0.0845 C -1.98770788 +1 -0.21949484 +1 -2.89599353 +1 0.1288 C -3.06553583 +1 -0.49632450 +1 -3.74058697 +1 -0.1428 C -4.16988053 +1 -1.16935351 +1 -3.23314842 +1 0.0302 C -4.17040887 +1 -1.53795230 +1 -1.89372538 +1 -0.1428 H -5.03469789 +1 -2.07558646 +1 -1.47618423 +1 0.1667 H -5.02770726 +1 -1.40583741 +1 -3.87971000 +1 0.1657 H -3.05046605 +1 -0.19206071 +1 -4.79770679 +1 0.1666 C -0.78272981 +1 0.89643643 +1 -4.75454723 +1 -0.1311 H -1.68279144 +1 0.81674917 +1 -5.38167596 +1 0.1604 C 0.37830306 +1 1.44958655 +1 -5.29527868 +1 0.0265 H 0.39375299 +1 1.81208640 +1 -6.33304043 +1 0.1636 C 1.50813484 +1 1.51637537 +1 -4.49770663 +1 -0.1427 H 2.45248399 +1 1.91502521 +1 -4.89018515 +1 0.1675 C 1.42925950 +1 1.06327302 +1 -3.17697910 +1 0.0696 H 2.34106555 +1 1.11697063 +1 -2.56178649 +1 0.1417 C 0.14773293 +1 -2.86875706 +1 -2.20042639 +1 0.0696 H -0.02241737 +1 -2.08767461 +1 -2.95776741 +1 0.1418 C 0.14370820 +1 -4.20041375 +1 -2.62764348 +1 -0.1428 H -0.03027782 +1 -4.44180222 +1 -3.68411068 +1 0.1675 C 0.36518665 +1 -5.20121276 +1 -1.69686532 +1 0.0264 H 0.35191254 +1 -6.26106765 +1 -1.98873997 +1 0.1636 C 0.62075631 +1 -4.83257593 +1 -0.37585739 +1 -0.1312 H 0.81949042 +1 -5.61462236 +1 0.37156696 +1 0.1604 C 0.63119731 +1 -3.48461713 +1 -0.02808589 +1 0.0844 C 0.98808126 +1 -3.09480304 +1 1.35520964 +1 0.1289 C 1.42250825 +1 -4.06663139 +1 2.25995076 +1 -0.1428 H 1.46737068 +1 -5.12809978 +1 1.97424800 +1 0.1666