SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 04:51:03 2021
No. of days remaining = 364
Empirical Formula: I16 F16 Ba16 = 48 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
BaFI
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3462.34261 KCAL/MOL = -14486.44149 KJ/MOL
H.o.F. per unit cell = -216.39641 KCAL, for 16 unit cells, unit cell = I1 F1 Ba1
TOTAL ENERGY = -11422.57572 EV
ELECTRONIC ENERGY = -24819962.20555 EV
CORE-CORE REPULSION = 24808539.62983 EV
VOLUME OF UNIT CELL = 347.996 CUBIC ANGSTROMS
DENSITY = 5.406 GRAMS/CC
A = 9.630 ANGSTROMS
B = 6.372 ANGSTROMS
C = 9.642 ANGSTROMS
ALPHA = 71.393 DEGREES
BETA = 38.696 DEGREES
GAMMA = 71.317 DEGREES
VOLUME OF CLUSTER = 1391.98406 ANGSTROMS**3 = 838.272 CM**3/MOLE
GRADIENT NORM = 13.52700 = 1.95245 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 7.933371 EV
HOMO LUMO ENERGIES (EV) = -7.933 -3.429
MOLECULAR WEIGHT = 4531.7264
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.30 GPa
Tv( 50) Pressure: 0.12 GPa
Tv( 51) Pressure: 0.84 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 5 MINUTES AND 35.961 SECONDS
COMPUTATION TIME = 5 MINUTES AND 33.467 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
BaFI
I 0.01481119 +1 -0.08597019 +1 0.01463827 +1
F 5.93611033 +1 0.13119422 +1 -0.09276919 +1
Ba 6.96864526 +1 2.26638007 +1 0.81021462 +1
I 10.94643821 +1 3.35774587 +1 -0.65742230 +1
F 5.83567019 +1 3.83626449 +1 2.45714775 +1
Ba -3.83445574 +1 -1.11086242 +1 1.37587277 +1
Ba 3.95810628 +1 0.99908543 +1 -1.43835359 +1
Ba -0.82716460 +1 0.18002025 +1 3.61474408 +1
I 9.50033969 +1 3.41498381 +1 3.19868733 +1
I 3.14081181 +1 1.23404172 +1 2.16832224 +1
F 4.98864542 +1 3.13864039 +1 -0.52516566 +1
F 6.78676644 +1 0.82185901 +1 2.90048646 +1
I -1.67630981 +1 -1.46672260 +1 -5.94578123 +1
F 4.25941794 +1 -1.25151739 +1 -6.08518027 +1
Ba 5.28752693 +1 0.88668234 +1 -5.17703224 +1
I 9.26186572 +1 1.98432546 +1 -6.62788320 +1
F 4.14990119 +1 2.44783417 +1 -3.52478081 +1
Ba -5.50846055 +1 -2.48777171 +1 -4.61125917 +1
Ba 2.26882805 +1 -0.38835551 +1 -7.41876785 +1
Ba -2.51504435 +1 -1.20778776 +1 -2.35962323 +1
I 7.80563806 +1 2.03825558 +1 -2.78053388 +1
I 1.46265512 +1 -0.14944161 +1 -3.83655373 +1
F 3.30194067 +1 1.75622461 +1 -6.51225713 +1
F 5.11108269 +1 -0.55643377 +1 -3.08542639 +1
I -7.68010842 +1 -5.89573320 +1 0.28025623 +1
F -1.73457523 +1 -5.67991342 +1 0.16556693 +1
Ba -0.70434035 +1 -3.53959270 +1 1.06474342 +1
I 3.27027048 +1 -2.47360182 +1 -0.40343894 +1
F -1.84252525 +1 -1.96909441 +1 2.71009554 +1
Ba -11.52657961 +1 -6.91514846 +1 1.62777630 +1
Ba -3.70683586 +1 -4.80649700 +1 -1.18563307 +1
Ba -8.50881622 +1 -5.64405607 +1 3.86959591 +1
I 1.80754604 +1 -2.41208697 +1 3.46120708 +1
I -4.53906964 +1 -4.54797595 +1 2.42369451 +1
F -2.68482947 +1 -2.66544926 +1 -0.27726616 +1
F -0.88950098 +1 -4.99202246 +1 3.15285553 +1
I -9.37118328 +1 -7.27969095 +1 -5.67871138 +1
F -3.40647783 +1 -7.06066581 +1 -5.82862231 +1
Ba -2.38298657 +1 -4.91675221 +1 -4.92296943 +1
I 1.58547032 +1 -3.85093067 +1 -6.37081304 +1
F -3.52593119 +1 -3.35511753 +1 -3.27103394 +1
Ba -13.20117247 +1 -8.29102436 +1 -4.36081738 +1
Ba -5.39329612 +1 -6.19510454 +1 -7.16532017 +1
Ba -10.20078027 +1 -7.03242505 +1 -2.10505606 +1
I 0.11439749 +1 -3.78878592 +1 -2.51635767 +1
I -6.21658093 +1 -5.93372778 +1 -3.58324351 +1
F -4.36790460 +1 -4.04709070 +1 -6.26567747 +1
F -2.56701579 +1 -6.36802161 +1 -2.83440844 +1
Tv -9.60786133 +1 0.21523679 +1 -0.61856177 +1
Tv -3.38370865 +1 -2.78322803 +1 -11.96694202 +1
Tv -15.37734891 +1 -11.62422155 +1 0.49938221 +1