SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 23:43:26 2021
No. of days remaining = 364
Empirical Formula: Ir16 Br48 = 64 atoms
MERS=(2,1,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium(iii) tribromide (IrBr3) (ICSD 14212)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 721.79740 KCAL/MOL = 3020.00033 KJ/MOL
H.o.F. per unit cell = 45.11234 KCAL, for 16 unit cells, unit cell = Ir1 Br3
TOTAL ENERGY = -16132.72389 EV
ELECTRONIC ENERGY = -52535284.03941 EV
CORE-CORE REPULSION = 52519151.31552 EV
VOLUME OF UNIT CELL = 476.147 CUBIC ANGSTROMS
DENSITY = 6.025 GRAMS/CC
A = 6.602 ANGSTROMS
B = 11.481 ANGSTROMS
C = 6.618 ANGSTROMS
ALPHA = 89.880 DEGREES
BETA = 108.344 DEGREES
GAMMA = 90.088 DEGREES
VOLUME OF CLUSTER = 1904.58765 ANGSTROMS**3 = 1146.969 CM**3/MOLE
GRADIENT NORM = 4.45783 = 0.55723 PER ATOM
(SZ) = 0.000000
(S**2) = 0.000020
NO. OF ALPHA ELECTRONS = 240
NO. OF BETA ELECTRONS = 240
IONIZATION POTENTIAL = 8.929805 EV
ALPHA SOMO LUMO (EV) = -8.930 -1.589
BETA SOMO LUMO (EV) = -8.930 -1.589
MOLECULAR WEIGHT = 6910.9120
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.01 GPa
Tv( 66) Pressure: -0.02 GPa
Tv( 67) Pressure: -0.08 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 24 MINUTES AND 12.953 SECONDS
COMPUTATION TIME = 24 MINUTES AND 3.162 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium(iii) tribromide (IrBr3) (ICSD 14212)
Ir 0.08863626 +1 -0.11239547 +1 0.12701368 +1
Ir -3.73294093 +1 -0.11414969 +1 0.13410379 +1
Ir -5.66159468 +1 -3.42944604 +1 0.12035171 +1
Ir 1.99457271 +1 -3.43531878 +1 0.11209349 +1
Br -1.82369129 +1 0.93008153 +1 -1.35997914 +1
Br -1.81787113 +1 -1.13154842 +1 1.63667773 +1
Br -7.56918189 +1 -2.38383023 +1 -1.37880513 +1
Br -7.55529764 +1 2.16707595 +1 1.61968065 +1
Br 0.16746987 +1 2.06285542 +1 1.61608386 +1
Br 0.14036430 +1 -2.28398243 +1 -1.36670546 +1
Br -3.79145703 +1 -2.29070375 +1 -1.35296296 +1
Br -3.79826792 +1 2.06256855 +1 1.61905301 +1
Br -5.59153236 +1 -1.25519676 +1 1.61492311 +1
Br -5.59436254 +1 1.00095479 +1 -1.36089920 +1
Br 1.95232453 +1 1.00078784 +1 -1.36995528 +1
Br 1.94865763 +1 -1.26159476 +1 1.60255727 +1
Ir 0.07389197 +1 -2.16669126 +1 -6.11386315 +1
Ir -3.74631829 +1 -2.15919788 +1 -6.11502891 +1
Ir -5.67752240 +1 -5.46861803 +1 -6.11021469 +1
Ir 1.98036583 +1 -5.48318565 +1 -6.11295434 +1
Br -1.83343590 +1 -1.13231053 +1 -7.61682708 +1
Br -1.83833318 +1 -3.18539162 +1 -4.60919127 +1
Br -7.58535033 +1 -4.41877164 +1 -7.59840446 +1
Br -7.56368693 +1 0.12580500 +1 -4.62689587 +1
Br 0.14890414 +1 0.01569213 +1 -4.63461378 +1
Br 0.12552892 +1 -4.34284434 +1 -7.59976253 +1
Br -3.81322348 +1 -4.33950968 +1 -7.59577984 +1
Br -3.80069850 +1 0.02611596 +1 -4.64136838 +1
Br -5.59954609 +1 -3.29188703 +1 -4.62178115 +1
Br -5.60179367 +1 -1.03915088 +1 -7.61361082 +1
Br 1.93765758 +1 -1.05419524 +1 -7.60959065 +1
Br 1.92138337 +1 -3.30896281 +1 -4.62129555 +1
Ir 0.11352759 +1 6.48372483 +1 0.09494214 +1
Ir -3.70941507 +1 6.48364564 +1 0.09298424 +1
Ir -5.64518020 +1 3.18606294 +1 0.11192604 +1
Ir 2.02197777 +1 3.17892217 +1 0.11136444 +1
Br -1.79640731 +1 7.50631765 +1 -1.40987035 +1
Br -1.79854208 +1 5.44888312 +1 1.59182934 +1
Br -7.54878671 +1 4.21349414 +1 -1.39809772 +1
Br -7.52692519 +1 8.76544697 +1 1.57941699 +1
Br 0.18719200 +1 8.66343654 +1 1.57406695 +1
Br 0.16804177 +1 4.30326419 +1 -1.38644854 +1
Br -3.78415111 +1 4.30163818 +1 -1.38639980 +1
Br -3.76143251 +1 8.65797352 +1 1.58145132 +1
Br -5.57533040 +1 5.37059106 +1 1.58433486 +1
Br -5.55676449 +1 7.63059010 +1 -1.39611705 +1
Br 1.97025558 +1 7.61645382 +1 -1.39748202 +1
Br 1.97067320 +1 5.36003451 +1 1.58979692 +1
Ir 0.10082821 +1 4.43512883 +1 -6.15515205 +1
Ir -3.72416852 +1 4.44113141 +1 -6.15383764 +1
Ir -5.65761551 +1 1.14580057 +1 -6.14064869 +1
Ir 2.00839105 +1 1.12961916 +1 -6.13608878 +1
Br -1.80977729 +1 5.46493541 +1 -7.65552540 +1
Br -1.81262082 +1 3.39468982 +1 -4.66575605 +1
Br -7.56600019 +1 2.16825526 +1 -7.64677437 +1
Br -7.53815451 +1 6.72951120 +1 -4.64250729 +1
Br 0.16870067 +1 6.60781239 +1 -4.66449115 +1
Br 0.15893166 +1 2.25570746 +1 -7.63876732 +1
Br -3.80611059 +1 2.26761321 +1 -7.64527738 +1
Br -3.77252392 +1 6.60836461 +1 -4.65484154 +1
Br -5.59024183 +1 3.32693439 +1 -4.66418816 +1
Br -5.57894396 +1 5.59263688 +1 -7.63040306 +1
Br 1.96715656 +1 5.57527207 +1 -7.62886730 +1
Br 1.95752843 +1 3.31182982 +1 -4.66040101 +1
Tv -0.02830224 +1 -4.17872278 +1 -12.52619698 +1
Tv 11.48060093 +1 -0.02103944 +1 -0.00037813 +1
Tv 0.05192175 +1 13.23577899 +1 -0.02416782 +1