SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 05:31:44 2021
No. of days remaining = 363
Empirical Formula: Mg18 Br36 = 54 atoms
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Magnesium dibromide_(MgBr2)
h=-125.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2339.53734 KCAL/MOL = -9788.62423 KJ/MOL
H.o.F. per unit cell = -129.97430 KCAL, for 18 unit cells, unit cell = Mg1 Br2
TOTAL ENERGY = -8535.20020 EV
ELECTRONIC ENERGY = -28208870.98904 EV
CORE-CORE REPULSION = 28200335.78884 EV
VOLUME OF UNIT CELL = 76.544 CUBIC ANGSTROMS
DENSITY = 3.994 GRAMS/CC
A = 5.748 ANGSTROMS
B = 3.913 ANGSTROMS
C = 3.891 ANGSTROMS
ALPHA = 118.992 DEGREES
BETA = 90.579 DEGREES
GAMMA = 89.249 DEGREES
VOLUME OF CLUSTER = 1377.78604 ANGSTROMS**3 = 829.722 CM**3/MOLE
GRADIENT NORM = 3.11340 = 0.42368 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.436494 EV
HOMO LUMO ENERGIES (EV) = -9.436 -2.770
MOLECULAR WEIGHT = 3314.0340
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.01 GPa
Tv( 56) Pressure: 0.04 GPa
Tv( 57) Pressure: 0.09 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 19 MINUTES AND 56.049 SECONDS
COMPUTATION TIME = 19 MINUTES AND 48.550 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Magnesium dibromide_(MgBr2)
h=-125.3 hr=crc
Mg -0.01077761 +1 -0.13719609 +1 -0.26752899 +1
Br 1.93303780 +1 -1.28300406 +1 1.27407681 +1
Br -1.94546048 +1 0.98942816 +1 -1.84313023 +1
Mg -0.01121496 +1 -0.10617943 +1 -6.00695115 +1
Br 1.92979862 +1 -1.23334300 +1 -4.44483018 +1
Br -1.93576542 +1 1.02156829 +1 -7.59302695 +1
Mg -1.94304419 +1 3.26378068 +1 -0.31976407 +1
Br 0.00313444 +1 2.14713123 +1 1.23877342 +1
Br -3.89198585 +1 4.36715915 +1 -1.88931821 +1
Mg -1.94701900 +1 3.28306911 +1 -6.05257425 +1
Br 0.00376029 +1 2.17289641 +1 -4.49270495 +1
Br -3.88999425 +1 4.41928212 +1 -7.60517583 +1
Mg -3.88019532 +1 6.65499241 +1 -0.38934140 +1
Br -1.94407016 +1 5.54493811 +1 1.19464574 +1
Br -5.84042338 +1 7.79585524 +1 -1.91614646 +1
Mg -3.87944386 +1 6.69178348 +1 -6.07712951 +1
Br -1.93919465 +1 5.55861172 +1 -4.52457676 +1
Br -5.81996861 +1 7.81843458 +1 -7.64156072 +1
Mg 3.87356510 +1 -0.08829446 +1 -0.23505318 +1
Br 5.82309888 +1 -1.20540622 +1 1.32162425 +1
Br 1.93400651 +1 1.03098057 +1 -1.79938960 +1
Mg 3.86516578 +1 -0.05046877 +1 -5.96850286 +1
Br 5.82850754 +1 -1.16548487 +1 -4.42926545 +1
Br 1.92923311 +1 1.06766915 +1 -7.53967626 +1
Mg 1.94182246 +1 3.31814132 +1 -0.30047907 +1
Br 3.86383307 +1 2.19040811 +1 1.28177156 +1
Br -0.00388254 +1 4.44742668 +1 -1.84354336 +1
Mg 1.94185643 +1 3.34963379 +1 -6.02763689 +1
Br 3.86752868 +1 2.22245241 +1 -4.44594962 +1
Br -0.00775706 +1 4.47567689 +1 -7.57200478 +1
Mg 0.01798831 +1 6.71697178 +1 -0.31275920 +1
Br 1.94414899 +1 5.57398109 +1 1.24991856 +1
Br -1.92121594 +1 7.84249466 +1 -1.87978241 +1
Mg 0.00797785 +1 6.74419283 +1 -6.04037664 +1
Br 1.94716069 +1 5.61308514 +1 -4.48322295 +1
Br -1.93432380 +1 7.87132915 +1 -7.59780433 +1
Mg 7.76439913 +1 -0.02205765 +1 -0.19966239 +1
Br 9.69960852 +1 -1.15333355 +1 1.37230518 +1
Br 5.81656382 +1 1.09815559 +1 -1.75323129 +1
Mg 7.74548843 +1 -0.00025576 +1 -5.99803888 +1
Br 9.67399155 +1 -1.10977658 +1 -4.39398651 +1
Br 5.78750256 +1 1.14248357 +1 -7.51385336 +1
Mg 5.82864941 +1 3.36446496 +1 -0.21577427 +1
Br 7.77570393 +1 2.24270544 +1 1.33879802 +1
Br 3.90279281 +1 4.50026814 +1 -1.79045954 +1
Mg 5.81926969 +1 3.40075636 +1 -5.95943146 +1
Br 7.76247460 +1 2.24702063 +1 -4.42474155 +1
Br 3.89359684 +1 4.53107693 +1 -7.53560417 +1
Mg 3.89317143 +1 6.76580819 +1 -0.25362357 +1
Br 5.84954469 +1 5.64779651 +1 1.29454135 +1
Br 1.96084310 +1 7.89549918 +1 -1.82710331 +1
Mg 3.88519822 +1 6.80216072 +1 -6.00485271 +1
Br 5.82552096 +1 5.67808947 +1 -4.43846362 +1
Br 1.94433089 +1 7.90121919 +1 -7.58920215 +1
Tv 0.01634021 +1 0.06677975 +1 -11.49584436 +1
Tv -5.82363087 +1 10.19314615 +1 -0.10295353 +1
Tv 11.67050112 +1 0.15318272 +1 0.13545766 +1