SUMMARY OF RM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 13.227L) Mon Aug 19 21:16:37 2013 No. of days left = 361 Empirical Formula: C45 H33 N9 Ce = 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 = 10 PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 834.53515 KCAL/MOL = 3491.69505 KJ/MOL TOTAL ENERGY = -8001.43138 EV ELECTRONIC ENERGY = -103902.71717 EV CORE-CORE REPULSION = 95901.28580 EV GRADIENT NORM = 0.20615 DIPOLE = 0.00744 DEBYE POINT GROUP: D3 NO. OF FILLED LEVELS = 129 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 16.692751 EV HOMO LUMO ENERGIES (EV) = -16.693 -8.357 MOLECULAR WEIGHT = 839.932 COSMO AREA = 550.01 SQUARE ANGSTROMS COSMO VOLUME = 829.86 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 67 H 16 12.43767 H 82 H 32 12.22011 H 72 H 54 11.66285 SCF CALCULATIONS = 537 WALL-CLOCK TIME = 3 MINUTES AND 19.914 SECONDS COMPUTATION TIME = 4 MINUTES AND 37.711 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 = 10 Ce 0.05827008 +1 -0.01106455 +1 -0.05245684 +1 3.0000 N 2.67104032 +1 -0.03814065 +1 -0.18715760 +1 -0.5275 N 1.26635117 +1 2.28659410 +1 -0.25027279 +1 -0.5215 N -1.44194541 +1 2.13189672 +1 -0.09873978 +1 -0.5276 N 0.57018114 +1 0.81149138 +1 2.37820617 +1 -0.5274 N 0.89982096 +1 -1.78653930 +1 1.65550275 +1 -0.5214 N -2.04704998 +1 -1.04646737 +1 1.10618123 +1 -0.5273 N -1.99507757 +1 -0.54141167 +1 -1.56261355 +1 -0.5213 N 0.26926907 +1 0.54243284 +1 -2.60116270 +1 -0.5274 N 0.32942645 +1 -2.46760179 +1 -0.91178186 +1 -0.5274 C 3.44426614 +1 -1.16504616 +1 -0.20345948 +1 0.0689 H 2.92635885 +1 -2.13354129 +1 -0.29004150 +1 0.1409 C 4.84013996 +1 -1.19029022 +1 -0.12608984 +1 -0.1444 H 5.37735216 +1 -2.14721940 +1 -0.14798074 +1 0.1674 C 5.52656059 +1 0.00740365 +1 -0.02433684 +1 0.0289 H 6.62272547 +1 0.02978927 +1 0.05624718 +1 0.1636 C 4.79099398 +1 1.19240852 +1 -0.03951205 +1 -0.1332 H 5.32141882 +1 2.15417269 +1 0.02122674 +1 0.1607 C 3.40401752 +1 1.14100389 +1 -0.14086623 +1 0.0873 C 2.63836729 +1 2.40586843 +1 -0.23651144 +1 0.1268 C 3.31637222 +1 3.62295476 +1 -0.33584398 +1 -0.1430 H 4.41548234 +1 3.66374342 +1 -0.30870706 +1 0.1665 C 2.58701653 +1 4.79706308 +1 -0.47342877 +1 0.0305 H 3.09768634 +1 5.76733556 +1 -0.56042202 +1 0.1655 C 1.20024032 +1 4.72145708 +1 -0.49904416 +1 -0.1430 H 0.60612041 +1 5.64062218 +1 -0.61127059 +1 0.1664 C 0.58190354 +1 3.47478058 +1 -0.37899078 +1 0.1268 C -0.89683374 +1 3.38400201 +1 -0.35361048 +1 0.0874 C -1.65174932 +1 4.53573594 +1 -0.55436304 +1 -0.1332 H -1.17046935 +1 5.49905498 +1 -0.77899574 +1 0.1607 C -3.04210692 +1 4.47506256 +1 -0.46061552 +1 0.0289 H -3.65395335 +1 5.37472817 +1 -0.61809343 +1 0.1636 C -3.62492513 +1 3.25787313 +1 -0.15274438 +1 -0.1443 H -4.71294452 +1 3.16689554 +1 -0.03970541 +1 0.1674 C -2.80392686 +1 2.13871740 +1 0.01587827 +1 0.0689 H -3.29605251 +1 1.18550522 +1 0.26676434 +1 0.1409 C 0.38902945 +1 2.08898202 +1 2.82907580 +1 0.0688 H -0.12581812 +1 2.79475047 +1 2.15795443 +1 0.1408 C 0.79683344 +1 2.57309561 +1 4.07583681 +1 -0.1444 H 0.60627300 +1 3.61826810 +1 4.35183833 +1 0.1674 C 1.43909394 +1 1.71337964 +1 4.95014630 +1 0.0289 H 1.79073969 +1 2.05941322 +1 5.93258200 +1 0.1636 C 1.61866356 +1 0.38694343 +1 4.55789854 +1 -0.1332 H 2.10981460 +1 -0.31498536 +1 5.24786683 +1 0.1607 C 1.16666753 +1 -0.02943497 +1 3.30930171 +1 0.0874 C 1.28909760 +1 -1.45777976 +1 2.93500885 +1 0.1268 C 1.74981520 +1 -2.38514190 +1 3.87236849 +1 -0.1430 H 2.05899116 +1 -2.06783088 +1 4.87940824 +1 0.1664 C 1.81432648 +1 -3.72817015 +1 3.52367336 +1 0.0304 H 2.16748597 +1 -4.47866062 +1 4.24600439 +1 0.1655 C -2.16677050 +1 -1.28783546 +1 2.44614206 +1 0.0688 H -1.37087327 +1 -0.90293551 +1 3.10336268 +1 0.1409 C -3.22052181 +1 -1.97747621 +1 3.05366109 +1 -0.1445 H -3.23166030 +1 -2.12200272 +1 4.14167651 +1 0.1674 C -4.24366731 +1 -2.46890821 +1 2.26138861 +1 0.0289 H -5.08067807 +1 -3.03235935 +1 2.69784879 +1 0.1635 C -4.19361352 +1 -2.21947149 +1 0.88997946 +1 -0.1333 H -5.00824949 +1 -2.58524912 +1 0.24769121 +1 0.1607 C -3.12369771 +1 -1.50595272 +1 0.35817699 +1 0.0874 C -3.12064603 +1 -1.17617955 +1 -1.08625725 +1 0.1268 C -0.82473682 +1 0.43737481 +1 -3.45083227 +1 0.0874 C -2.03753013 +1 -0.21030109 +1 -2.89875543 +1 0.1268 C -3.12494264 +1 -0.47645448 +1 -3.73401174 +1 -0.1429 C -4.23690946 +1 -1.12672615 +1 -3.21428707 +1 0.0304 C -4.23325468 +1 -1.48479156 +1 -1.87218772 +1 -0.1429 H -5.10391309 +1 -2.00337760 +1 -1.44390054 +1 0.1664 H -5.10345272 +1 -1.35333952 +1 -3.85262525 +1 0.1655 H -3.11201591 +1 -0.18058383 +1 -4.79360242 +1 0.1664 C -0.82968762 +1 0.87434496 +1 -4.77206918 +1 -0.1332 H -1.73303377 +1 0.79264060 +1 -5.39439300 +1 0.1607 C 0.33073612 +1 1.41657158 +1 -5.32419476 +1 0.0289 H 0.34403904 +1 1.76785635 +1 -6.36582202 +1 0.1636 C 1.46239020 +1 1.48666409 +1 -4.53017815 +1 -0.1445 H 2.40706757 +1 1.87778011 +1 -4.92937107 +1 0.1674 C 1.38662437 +1 1.04754390 +1 -3.20487923 +1 0.0688 H 2.30530245 +1 1.10877642 +1 -2.59998343 +1 0.1408 C 0.10741836 +1 -2.87910419 +1 -2.19606826 +1 0.0688 H -0.07633408 +1 -2.10005509 +1 -2.95298802 +1 0.1409 C 0.10125614 +1 -4.20801028 +1 -2.63086391 +1 -0.1445 H -0.08564330 +1 -4.44289279 +1 -3.68670655 +1 0.1674 C 0.33639411 +1 -5.21435238 +1 -1.70998797 +1 0.0288 H 0.32197009 +1 -6.27252518 +1 -2.00767807 +1 0.1635 C 0.60669361 +1 -4.85128450 +1 -0.39061505 +1 -0.1332 H 0.81543756 +1 -5.63687907 +1 0.35057165 +1 0.1607 C 0.61842067 +1 -3.50586143 +1 -0.03520972 +1 0.0874 C 0.98768916 +1 -3.12625246 +1 1.34853355 +1 0.1268 C 1.42403626 +1 -4.10456759 +1 2.24482699 +1 -0.1430 H 1.46446006 +1 -5.16435728 +1 1.95221242 +1 0.1664