SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 06:28:01 2021
No. of days remaining = 364
Empirical Formula: O48 Ba8 I16 = 72 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Barium iodate (Ba(IO3)2) (ICSD 23276)
h=-245.5 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1658.65012 KCAL/MOL = -6939.79212 KJ/MOL
H.o.F. per unit cell = -207.33127 KCAL, for 8 unit cells, unit cell = O6 Ba1 I2
TOTAL ENERGY = -17877.62113 EV
ELECTRONIC ENERGY = -51331083.16687 EV
CORE-CORE REPULSION = 51313205.54573 EV
VOLUME OF UNIT CELL = 633.323 CUBIC ANGSTROMS
DENSITY = 5.109 GRAMS/CC
A = 7.870 ANGSTROMS
B = 6.794 ANGSTROMS
C = 14.283 ANGSTROMS
ALPHA = 90.081 DEGREES
BETA = 123.971 DEGREES
GAMMA = 89.939 DEGREES
VOLUME OF CLUSTER = 1266.64582 ANGSTROMS**3 = 762.791 CM**3/MOLE
GRADIENT NORM = 4.93945 = 0.58212 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 3.575898 EV
HOMO LUMO ENERGIES (EV) = -3.576 4.201
MOLECULAR WEIGHT = 3897.0832
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.01 GPa
Tv( 74) Pressure: 0.02 GPa
Tv( 75) Pressure: -0.01 GPa
SCF CALCULATIONS = 138
WALL-CLOCK TIME = 58 MINUTES AND 55.672 SECONDS
COMPUTATION TIME = 58 MINUTES AND 24.242 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Barium iodate (Ba(IO3)2) (ICSD 23276)
h=-245.5 hr=guess
Ba 0.53535445 +1 1.06132605 +1 0.74296843 +1
Ba -3.01274991 +1 2.06954940 +1 2.15514405 +1
Ba 3.85624203 +1 -5.95696061 +1 2.24790294 +1
Ba 0.30980156 +1 -4.94371683 +1 3.65722124 +1
I -2.74117786 +1 0.20880815 +1 -1.89405933 +1
I 1.54249080 +1 -3.02456172 +1 -0.15526548 +1
I -2.10729954 +1 -2.24342716 +1 1.10125330 +1
I -6.39773762 +1 0.98429767 +1 -0.65861744 +1
I 2.95561691 +1 -1.65736960 +1 3.28112212 +1
I -1.78288471 +1 4.01494605 +1 -1.63058500 +1
I -5.42320479 +1 4.80498666 +1 -0.38096852 +1
I -0.69106391 +1 -0.88012877 +1 4.51650216 +1
O -0.97296891 +1 0.45255728 +1 -1.53716771 +1
O 0.42213350 +1 -1.74244032 +1 0.48404007 +1
O -3.87420311 +1 -2.47995689 +1 0.73645518 +1
O -5.27833865 +1 -0.29381258 +1 -1.30703519 +1
O 4.73113919 +1 -1.46444145 +1 3.63282789 +1
O -2.86088349 +1 5.30437368 +1 -0.93229502 +1
O -7.19002822 +1 4.63963831 +1 -0.77350787 +1
O 0.40009065 +1 -2.13803995 +1 3.77904017 +1
O 3.11071459 +1 -1.33404086 +1 1.49562147 +1
O -2.47982250 +1 2.68991967 +1 -0.59263879 +1
O -5.63208543 +1 4.50972104 +1 1.40237240 +1
O -0.06891678 +1 0.47295655 +1 3.46505760 +1
O -2.56747851 +1 0.55047868 +1 -3.67410203 +1
O 0.89739376 +1 -4.35298293 +1 0.90650349 +1
O -2.28586383 +1 -2.53718319 +1 2.88847692 +1
O -5.77921881 +1 2.31223916 +1 -1.73799631 +1
O 3.01532248 +1 -3.47026419 +1 3.17518837 +1
O -2.82648148 +1 3.70977693 +1 -3.08799148 +1
O -5.45803158 +1 6.61992820 +1 -0.29462350 +1
O 0.38383392 +1 -0.56001124 +1 5.94664215 +1
O -2.63272230 +1 -1.60323925 +1 -2.01019129 +1
O 0.51008382 +1 -3.40023270 +1 -1.60593802 +1
O -2.20639883 +1 -0.42890325 +1 1.17917843 +1
O -5.35053006 +1 1.37000712 +1 0.77848758 +1
Ba 2.87388415 +1 6.23950569 +1 4.45941561 +1
Ba -0.67310311 +1 7.26112116 +1 5.86876784 +1
Ba 6.19359574 +1 -0.76837478 +1 5.95342486 +1
Ba 2.65102966 +1 0.24079134 +1 7.35951340 +1
I -0.39230527 +1 5.37327896 +1 1.79466191 +1
I 3.90350676 +1 2.16733603 +1 3.57100346 +1
I 0.24583038 +1 2.94084150 +1 4.79813496 +1
I -4.03315974 +1 6.14822770 +1 3.05508824 +1
I 5.30129172 +1 3.52209145 +1 7.00287000 +1
I 0.57425747 +1 9.19611212 +1 2.09151746 +1
I -3.08740885 +1 9.96336097 +1 3.32053466 +1
I 1.65475460 +1 4.30603541 +1 8.24688279 +1
O 1.37572369 +1 5.53387971 +1 2.18674841 +1
O 2.81170139 +1 3.43512037 +1 4.28707111 +1
O -1.52929681 +1 2.73783010 +1 4.45205144 +1
O -2.94367482 +1 4.85494406 +1 2.38683202 +1
O 7.06831089 +1 3.70507637 +1 7.39505667 +1
O -0.51924412 +1 10.45958896 +1 2.81185481 +1
O -4.85657454 +1 9.71736026 +1 2.97052795 +1
O 2.76309671 +1 3.01925185 +1 7.59641517 +1
O 5.51386865 +1 3.80826946 +1 5.21839533 +1
O -0.04555532 +1 7.85032623 +1 3.15005078 +1
O -3.25185134 +1 9.65430008 +1 5.10754206 +1
O 2.32162988 +1 5.62696029 +1 7.18695448 +1
O -0.19580495 +1 5.69756142 +1 0.01457439 +1
O 3.28121814 +1 0.81969701 +1 4.62352762 +1
O 0.09888068 +1 2.58625397 +1 6.57764056 +1
O -3.35415251 +1 7.46760779 +1 2.00301212 +1
O 5.35656901 +1 1.70647528 +1 6.91825245 +1
O -0.49613816 +1 8.86409517 +1 0.66097954 +1
O -3.19611311 +1 11.77385832 +1 3.41365886 +1
O 2.68526497 +1 4.66904771 +1 9.70128741 +1
O -0.34824149 +1 3.55791975 +1 1.68355698 +1
O 2.82398177 +1 1.82958545 +1 2.14578145 +1
O 0.17010692 +1 4.75305180 +1 4.92925837 +1
O -2.98836321 +1 6.48936240 +1 4.50681251 +1
Tv 7.31262521 +1 -1.54972693 +1 -2.46175135 +1
Tv 4.70813669 +1 10.36836841 +1 7.41248413 +1
Tv -8.97489268 +1 8.85110236 +1 -6.71717653 +1