SUMMARY OF RM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 13.227L) Mon Aug 19 21:13:32 2013 No. of days left = 361 Empirical Formula: C30 H27 N3 O3 Sm F15 = 79 atoms RM1 SPARKLE PRECISE NOINTER XYZ BFGS T=10D GNORM=0.25 + GEO-OK SCFCRT=1.D-10 NUMERO DE COORDENAÇÃO = 6 PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -772.35009 KCAL/MOL = -3231.51280 KJ/MOL TOTAL ENERGY = -13073.07790 EV ELECTRONIC ENERGY = -123654.00695 EV CORE-CORE REPULSION = 110580.92905 EV GRADIENT NORM = 0.23768 DIPOLE = 5.49154 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 144 IONIZATION POTENTIAL = 8.659174 EV HOMO LUMO ENERGIES (EV) = -8.659 -0.797 MOLECULAR WEIGHT = 912.898 COSMO AREA = 577.82 SQUARE ANGSTROMS COSMO VOLUME = 808.95 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance F 50 F 44 13.16708 F 50 F 44 12.89542 H 68 H 60 10.60421 SCF CALCULATIONS = 430 WALL-CLOCK TIME = 2 MINUTES AND 50.242 SECONDS COMPUTATION TIME = 2 MINUTES AND 57.555 SECONDS FINAL GEOMETRY OBTAINED CHARGE RM1 SPARKLE PRECISE NOINTER XYZ BFGS T=10D GNORM=0.25 + GEO-OK SCFCRT=1.D-10 NUMERO DE COORDENAÇÃO = 6 Sm -0.02907236 +1 -0.00790795 +1 -0.02479046 +1 3.0000 O 0.21457417 +1 0.48156034 +1 2.46548878 +1 -0.4977 O 0.54326610 +1 1.04334130 +1 -2.28170082 +1 -0.5004 O -1.76658599 +1 -1.01533775 +1 -1.60416217 +1 -0.4924 N 2.32612144 +1 0.06999400 +1 0.07686862 +1 -0.9483 N -1.64125343 +1 1.71074372 +1 0.01075297 +1 -0.9656 N -0.03355297 +1 -2.22440227 +1 0.77893356 +1 -0.9505 C 3.15661209 +1 1.12813277 +1 0.27183442 +1 0.2623 C 4.57299224 +1 1.16868319 +1 0.33625903 +1 -0.0477 C 5.24980344 +1 2.37238149 +1 0.54329025 +1 0.2147 C 4.54440858 +1 3.58461848 +1 0.69318753 +1 -0.0363 C 3.14349960 +1 3.58448011 +1 0.63767420 +1 0.2302 C 2.48500263 +1 2.37670871 +1 0.43103071 +1 -0.1081 C -2.92707053 +1 1.68522436 +1 0.46770345 +1 0.2485 C -3.90623635 +1 2.70783757 +1 0.45109866 +1 -0.0432 C -5.18973504 +1 2.48451769 +1 0.95848486 +1 0.2118 C -5.54690498 +1 1.23212752 +1 1.49655939 +1 -0.0266 C -4.60230630 +1 0.19488260 +1 1.53150832 +1 0.2279 C -3.32686840 +1 0.43841717 +1 1.03174965 +1 -0.0953 C 0.47448592 +1 -3.35093134 +1 0.20960547 +1 0.2620 C 0.53997102 +1 -4.67163897 +1 0.72291645 +1 -0.0438 C 1.11077948 +1 -5.70631805 +1 -0.02093061 +1 0.2163 C 1.63707652 +1 -5.46909883 +1 -1.30844881 +1 -0.0314 C 1.59202412 +1 -4.17699093 +1 -1.84923383 +1 0.2321 C 1.01428961 +1 -3.15852824 +1 -1.09667880 +1 -0.1113 C -0.50066248 +1 1.48657667 +1 3.18958779 +1 0.0504 C -0.17852190 +1 1.32925846 +1 4.67286411 +1 -0.1526 C 1.15301950 +1 0.59101083 +1 4.67214526 +1 -0.1530 C 1.15143339 +1 -0.15612249 +1 3.34081812 +1 0.0503 C 0.08489120 +1 2.31571914 +1 -2.74981400 +1 0.0439 C 0.61072736 +1 2.52917545 +1 -4.16743769 +1 -0.1524 C 1.80248570 +1 1.58607863 +1 -4.25010441 +1 -0.1540 C 1.46721361 +1 0.49881488 +1 -3.23280257 +1 0.0461 C -2.27555001 +1 -2.35293175 +1 -1.55065150 +1 0.0503 C -3.59573039 +1 -2.37676547 +1 -2.31541634 +1 -0.1548 C -3.44212522 +1 -1.24379644 +1 -3.32043883 +1 -0.1512 C -2.40069422 +1 -0.32435186 +1 -2.68340894 +1 0.0474 F 5.26490397 +1 0.04626767 +1 0.19856019 +1 -0.1396 F 6.56794878 +1 2.38429455 +1 0.59915473 +1 -0.1307 F 5.20550180 +1 4.71525117 +1 0.88630749 +1 -0.1317 F 2.46451883 +1 4.70702627 +1 0.77656136 +1 -0.1349 F 1.14392086 +1 2.29614477 +1 0.37097964 +1 -0.2355 F -3.60375806 +1 3.89563046 +1 -0.05427615 +1 -0.1406 F -6.08424021 +1 3.45366079 +1 0.93041811 +1 -0.1289 F -6.76891506 +1 1.03728475 +1 1.96592654 +1 -0.1292 F -4.91811031 +1 -0.98409243 +1 2.03073984 +1 -0.1305 F -2.36736287 +1 -0.50261398 +1 1.03468419 +1 -0.2279 F 0.05506739 +1 -4.92663618 +1 1.93015703 +1 -0.1401 F 1.15998266 +1 -6.92599051 +1 0.47928780 +1 -0.1296 F 2.17155281 +1 -6.46441410 +1 -1.99822091 +1 -0.1304 F 2.07679417 +1 -3.93196037 +1 -3.05148733 +1 -0.1356 F 0.93197220 +1 -1.89559562 +1 -1.55388086 +1 -0.2388 H 2.81974944 +1 -0.81332001 +1 -0.01298414 +1 0.2080 H -1.36344557 +1 2.63826407 +1 -0.29696807 +1 0.2020 H -0.44752595 +1 -2.39471191 +1 1.69062777 +1 0.2045 H -1.58041592 +1 1.35763172 +1 2.96501911 +1 0.0814 H -0.19094712 +1 2.47515905 +1 2.78687002 +1 0.0830 H -0.13372709 +1 2.30359551 +1 5.19605426 +1 0.0944 H -0.96609452 +1 0.75932425 +1 5.20598563 +1 0.0878 H 1.26942502 +1 -0.09272670 +1 5.53480187 +1 0.0939 H 2.01126174 +1 1.28884570 +1 4.74965300 +1 0.0892 H 2.14389261 +1 -0.14891950 +1 2.84169785 +1 0.0906 H 0.83746905 +1 -1.21649630 +1 3.44712939 +1 0.0795 H 0.45560641 +1 3.09071207 +1 -2.04479209 +1 0.0862 H -1.02438368 +1 2.31520393 +1 -2.69891209 +1 0.0800 H 0.88001457 +1 3.58588802 +1 -4.35850502 +1 0.0980 H -0.15723658 +1 2.29299966 +1 -4.93136164 +1 0.0835 H 1.96249997 +1 1.17444766 +1 -5.26504873 +1 0.0955 H 2.75350349 +1 2.10032973 +1 -4.00292362 +1 0.0939 H 0.97941679 +1 -0.38333178 +1 -3.70088204 +1 0.0777 H 2.36161855 +1 0.13965308 +1 -2.68016583 +1 0.1007 H -2.39160940 +1 -2.64140866 +1 -0.48510672 +1 0.0998 H -1.51276386 +1 -3.02747459 +1 -1.99653844 +1 0.0790 H -3.78485260 +1 -3.35807898 +1 -2.79111750 +1 0.0953 H -4.46290883 +1 -2.21820999 +1 -1.64276985 +1 0.0918 H -4.39495020 +1 -0.71822931 +1 -3.52435010 +1 0.0929 H -3.10995020 +1 -1.61344557 +1 -4.31141197 +1 0.0851 H -1.60743450 +1 -0.01944110 +1 -3.39865705 +1 0.0687 H -2.85290054 +1 0.59920875 +1 -2.26133458 +1 0.0841