SUMMARY OF RM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 13.227L) Mon Aug 19 21:12:59 2013 No. of days left = 361 Empirical Formula: C8 H8 O16 Tb = 33 atoms RM1 SPARKLE PRECISE NOINTER XYZ BFGS T=10D GNORM=0.25 + NOLOG GEO-OK SCFCRT=1.D-10 CHARGE=-5.0 NUMERO DE COORDENAÇÃO = 8 PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -462.64725 KCAL/MOL = -1935.71608 KJ/MOL TOTAL ENERGY = -6213.33536 EV ELECTRONIC ENERGY = -36799.01855 EV CORE-CORE REPULSION = 30585.68319 EV GRADIENT NORM = 0.17502 DIPOLE = 0.60547 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 72 CHARGE ON SYSTEM = -5 IONIZATION POTENTIAL = -4.234025 EV HOMO LUMO ENERGIES (EV) = 4.234 16.560 MOLECULAR WEIGHT = 519.067 COSMO AREA = 358.36 SQUARE ANGSTROMS COSMO VOLUME = 444.76 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance O 10 O 30 8.89866 O 13 O 11 8.80980 O 12 O 28 8.34643 SCF CALCULATIONS = 1009 WALL-CLOCK TIME = 1 MINUTE AND 52.438 SECONDS COMPUTATION TIME = 1 MINUTE AND 44.537 SECONDS FINAL GEOMETRY OBTAINED CHARGE RM1 SPARKLE PRECISE NOINTER XYZ BFGS T=10D GNORM=0.25 + NOLOG GEO-OK SCFCRT=1.D-10 CHARGE=-5.0 NUMERO DE COORDENAÇÃO = 8 Tb 0.07435925 +1 -0.00051233 +1 0.00762148 +1 3.0000 O 2.39975364 +1 0.24262412 +1 0.65834272 +1 -0.7530 O 0.16631896 +1 1.83202539 +1 1.59263407 +1 -0.7549 O 1.20294133 +1 -1.00513426 +1 -1.89025497 +1 -0.7541 O 0.84416490 +1 1.82658326 +1 -1.39363138 +1 -0.7535 O -1.70950283 +1 -0.23917008 +1 1.63561844 +1 -0.7530 O 0.70323951 +1 -1.85239052 +1 1.44018643 +1 -0.7554 O -1.78554787 +1 1.02030963 +1 -1.16890997 +1 -0.7540 O -1.25336503 +1 -1.81148954 +1 -0.91505578 +1 -0.7536 O 4.47771011 +1 0.48530917 +1 1.43497385 +1 -0.6649 O 2.35603153 +1 -2.01384552 +1 -3.51430571 +1 -0.6621 O 1.58756878 +1 3.39301657 +1 -2.79709281 +1 -0.6675 O 0.20486267 +1 3.64123808 +1 2.90083376 +1 -0.6618 C 3.65467468 +1 0.32518793 +1 0.49663325 +1 0.4430 C 0.34996634 +1 2.40728121 +1 2.70718778 +1 0.4534 C 1.51122563 +1 -1.17532865 +1 -3.10823545 +1 0.4493 C 1.00183794 +1 3.03606236 +1 -1.74149552 +1 0.4410 H 4.04841433 +1 0.25106391 +1 -0.54690310 +1 -0.0252 H 0.66202739 +1 1.76943946 +1 3.57202925 +1 -0.0366 H 0.99072159 +1 -0.53873820 +1 -3.86678152 +1 -0.0331 H 0.59531108 +1 3.82740694 +1 -1.06591887 +1 -0.0200 C -2.90201087 +1 -0.26522640 +1 2.06567968 +1 0.4427 C 1.05125392 +1 -2.44181764 +1 2.50713439 +1 0.4539 C -2.61411863 +1 1.19449590 +1 -2.11265821 +1 0.4489 C -1.56500154 +1 -3.01692067 +1 -1.15704021 +1 0.4409 O -3.21503902 +1 -0.49061598 +1 3.26346080 +1 -0.6648 H -3.72203911 +1 -0.07595830 +1 1.33007637 +1 -0.0250 O 1.25160116 +1 -3.67964547 +1 2.60066759 +1 -0.6617 H 1.18706006 +1 -1.81354472 +1 3.42310973 +1 -0.0367 O -3.54222750 +1 2.04306447 +1 -2.09208716 +1 -0.6624 H -2.50411919 +1 0.55238953 +1 -3.02197163 +1 -0.0324 O -2.55719643 +1 -3.36029114 +1 -1.85159745 +1 -0.6674 H -0.91672350 +1 -3.81723018 +1 -0.72446176 +1 -0.0199