SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 09:14:58 2021
No. of days remaining = 364
Empirical Formula: Ir4 Cs8 Cl24 = 36 atoms
MERS=(1,1,1) UHF MS=-2 OPEN(8,12) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium hexachloroiridate(iv) (Cs2IrCl6) (ICSD 69142)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 12859.95847 KCAL/MOL = 53806.06625 KJ/MOL
Calculated Heat of Formation is very large, re-run using keyword 'CHECK'
H.o.F. per unit cell = 3214.98962 KCAL, for 4 unit cells, unit cell = Ir1 Cs2 Cl6
TOTAL ENERGY = -7248.77963 EV
ELECTRONIC ENERGY = -404778.41829 EV
CORE-CORE REPULSION = 397529.63866 EV
VOLUME OF UNIT CELL = 139911.359 CUBIC ANGSTROMS
DENSITY = 0.032 GRAMS/CC
A = 55.400 ANGSTROMS
B = 55.282 ANGSTROMS
C = 47.821 ANGSTROMS
ALPHA = 95.311 DEGREES
BETA = 93.531 DEGREES
GAMMA = 105.562 DEGREES
GRADIENT NORM = 3.83307 = 0.63885 PER ATOM
(SZ) = -2.000000
Average over configurations used, so (S**2) is not meaningful
NO. OF ALPHA ELECTRONS = 104
NO. OF BETA ELECTRONS = 108
CHARGE ON SYSTEM = 8
IONIZATION POTENTIAL = 144.377906 EV
ALPHA SOMO LUMO (EV) = -144.378*******
BETA SOMO LUMO (EV) = -144.595*******
MOLECULAR WEIGHT = 2682.9952
Pressure required to constrain translation vectors
Tv( 37) Pressure: 0.00 GPa
Tv( 38) Pressure: 0.00 GPa
Tv( 39) Pressure: 0.00 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 1 MINUTE AND 1.535 SECONDS
COMPUTATION TIME = 1 MINUTE AND 0.918 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=-2 OPEN(8,12) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium hexachloroiridate(iv) (Cs2IrCl6) (ICSD 69142)
Ir 0.84959903 +1 0.41416979 +1 0.32182826 +1
Ir -11.45537574 +1 2.86580389 +1 2.23890825 +1
Ir -5.18078071 +1 -8.31945472 +1 1.11534298 +1
Ir -4.28317070 +1 -3.58951067 +1 -7.97257957 +1
Cs 23.26145470 +1 12.10451786 +1 8.31899597 +1
Cs -6.39286590 +1 -2.18823351 +1 -2.68229265 +1
Cs -14.35154048 +1 12.44909497 +1 9.39267159 +1
Cs 23.27333546 +1 -7.34169803 +1 -5.20148863 +1
Cs 5.01376541 +1 -17.73023283 +1 10.76541441 +1
Cs 4.03771069 +1 23.96067811 +1 -6.82071069 +1
Cs 4.97222309 +1 4.84582837 +1 -20.75236726 +1
Cs 4.15118832 +1 0.55477711 +1 24.14587282 +1
Cl -0.01596444 +1 1.57946202 +1 1.96108441 +1
Cl 1.66348098 +1 -0.77033756 +1 -1.33409446 +1
Cl 2.40721821 +1 1.91620477 +1 0.03856866 +1
Cl -0.75274830 +1 -1.08691851 +1 0.56922204 +1
Cl 2.10538593 +1 -0.67490024 +1 1.73707291 +1
Cl -0.45619267 +1 1.47244534 +1 -1.10388929 +1
Cl -9.46809683 +1 3.79234546 +1 1.80990632 +1
Cl -9.33776552 +1 -17.27157887 +1 -12.40665336 +1
Cl -11.34775738 +1 1.37329760 +1 0.65000351 +1
Cl -11.89738565 +1 4.18399996 +1 3.90676803 +1
Cl -10.52890880 +1 1.42231589 +1 3.67705858 +1
Cl -12.47825733 +1 4.24854784 +1 0.81858885 +1
Cl -4.28020919 +1 -8.21637554 +1 -0.88962855 +1
Cl -6.08472867 +1 -8.36149471 +1 3.10211064 +1
Cl -4.60651619 +1 -6.20647949 +1 1.41755275 +1
Cl -5.78946241 +1 -10.38307226 +1 0.76159535 +1
Cl -7.07205760 +1 -7.59459374 +1 0.24552157 +1
Cl -3.26966658 +1 -8.97739027 +1 1.94405650 +1
Cl -4.66032868 +1 -2.11869570 +1 -6.32824204 +1
Cl -3.95296431 +1 -5.07274397 +1 -9.52505429 +1
Cl -3.93853868 +1 -1.95410746 +1 -9.37078621 +1
Cl -4.65747219 +1 -5.16493681 +1 -6.47732859 +1
Cl -2.16446938 +1 -3.59940834 +1 -7.44171532 +1
Cl -6.42832103 +1 -3.53860536 +1 -8.41417282 +1
Tv 33.56920686 +1 30.28972380 +1 -32.01285133 +1
Tv 33.37778254 +1 -30.05970035 +1 32.22485747 +1
Tv -6.31327191 +1 35.18360373 +1 31.76585407 +1