SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 08:54:53 2021
No. of days remaining = 363
Empirical Formula: O48 Mo16 = 64 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
MoO3
h=-178.1 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2918.35103 KCAL/MOL = -12210.38069 KJ/MOL
H.o.F. per unit cell = -182.39694 KCAL, for 16 unit cells, unit cell = O3 Mo1
TOTAL ENERGY = -17453.47480 EV
ELECTRONIC ENERGY = -54745538.66422 EV
CORE-CORE REPULSION = 54728085.18941 EV
VOLUME OF UNIT CELL = 254.788 CUBIC ANGSTROMS
DENSITY = 3.752 GRAMS/CC
A = 3.739 ANGSTROMS
B = 3.722 ANGSTROMS
C = 18.311 ANGSTROMS
ALPHA = 90.004 DEGREES
BETA = 89.951 DEGREES
GAMMA = 90.035 DEGREES
VOLUME OF CLUSTER = 1019.15331 ANGSTROMS**3 = 613.748 CM**3/MOLE
GRADIENT NORM = 2.39672 = 0.29959 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 8.975131 EV
HOMO LUMO ENERGIES (EV) = -8.975 -0.403
MOLECULAR WEIGHT = 2303.0112
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.04 GPa
Tv( 66) Pressure: 0.01 GPa
Tv( 67) Pressure: -0.02 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 11 MINUTES AND 45.699 SECONDS
COMPUTATION TIME = 11 MINUTES AND 41.869 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
MoO3
h=-178.1 hr=crc
Mo -0.18140254 +1 0.34771766 +1 0.28565320 +1
Mo 4.25226120 +1 2.67027102 +1 1.98091880 +1
Mo -5.20249790 +1 -7.17202023 +1 -1.30885400 +1
O 0.82291455 +1 -0.25181648 +1 1.80137474 +1
O -4.70996792 +1 -7.51807292 +1 0.50923995 +1
O 3.25012716 +1 3.28044134 +1 0.46751583 +1
O -3.99208245 +1 -3.07711243 +1 0.12382438 +1
O -5.14910579 +1 -3.11300436 +1 2.67487789 +1
O 5.37581761 +1 1.55051581 +1 1.06509443 +1
O -3.55221499 +1 -7.48107061 +1 -2.04331052 +1
O -1.30955634 +1 1.46477843 +1 1.19899168 +1
O -2.57213530 +1 -2.03123164 +1 2.24668103 +1
O 5.15150436 +1 4.07724552 +1 2.30843210 +1
O -6.12932393 +1 -8.56655671 +1 -1.61189495 +1
O -1.07319326 +1 -1.06453756 +1 -0.03793552 +1
Mo -3.49935735 +1 -3.42472148 +1 1.94118046 +1
Mo 2.74823569 +1 -1.17356972 +1 -1.46897353 +1
Mo 7.18623569 +1 1.15710370 +1 0.22905689 +1
Mo -2.26127641 +1 -8.67646274 +1 -3.05684710 +1
O 3.75054568 +1 -1.78419381 +1 0.04315775 +1
O -1.75557362 +1 -9.01705267 +1 -1.24091172 +1
O 6.18486221 +1 1.76463911 +1 -1.28522173 +1
O -1.07342835 +1 -4.60596656 +1 -1.62907575 +1
O -2.21617047 +1 -4.62994963 +1 0.92518473 +1
O 8.31258898 +1 0.03844647 +1 -0.68448681 +1
O -0.61682140 +1 -9.00069695 +1 -3.79617617 +1
O 1.62422109 +1 -0.05282988 +1 -0.55377936 +1
O 0.36152679 +1 -3.56224122 +1 0.48845718 +1
O 8.08015704 +1 2.56662380 +1 0.55953412 +1
O -3.19523653 +1 -10.06650316 +1 -3.35768102 +1
O 1.85329377 +1 -2.58355337 +1 -1.79401617 +1
Mo -0.57173323 +1 -4.95196230 +1 0.18645416 +1
Mo -1.33994609 +1 1.82580867 +1 -2.92902493 +1
Mo 3.09299771 +1 4.14911247 +1 -1.23304129 +1
Mo -6.35841133 +1 -5.69439234 +1 -4.52368023 +1
O -0.33904408 +1 1.21955104 +1 -1.41385091 +1
O -5.86887267 +1 -6.04289013 +1 -2.70496233 +1
O 2.08869016 +1 4.75090441 +1 -2.74846260 +1
O -5.15199579 +1 -1.60337404 +1 -3.09148315 +1
O -6.30926687 +1 -1.63748365 +1 -0.53696064 +1
O 4.21895755 +1 3.02980091 +1 -2.14727627 +1
O -4.70837747 +1 -6.00175939 +1 -5.25781987 +1
O -2.46849469 +1 2.94380707 +1 -2.01723224 +1
O -3.73274324 +1 -0.55664311 +1 -0.97083158 +1
O 3.98783063 +1 5.55989612 +1 -0.91084913 +1
O -7.28448281 +1 -7.08873239 +1 -4.82940830 +1
O -2.23514372 +1 0.41737892 +1 -3.25832258 +1
Mo -4.66105342 +1 -1.94986871 +1 -1.27312372 +1
Mo 1.58805132 +1 0.29951582 +1 -4.68464220 +1
Mo 6.02730556 +1 2.63361127 +1 -2.98535598 +1
Mo -3.41878543 +1 -7.20000549 +1 -6.27157626 +1
O 2.59174706 +1 -0.31053398 +1 -3.17245405 +1
O -2.91392522 +1 -7.54089624 +1 -4.45513763 +1
O 5.02278120 +1 3.23687752 +1 -4.49975095 +1
O -2.23280545 +1 -3.13536170 +1 -4.84550238 +1
O -3.37745503 +1 -3.15503091 +1 -2.28825211 +1
O 7.15265793 +1 1.51403529 +1 -3.89958225 +1
O -1.77503996 +1 -7.52416613 +1 -7.01100043 +1
O 0.46356926 +1 1.41982885 +1 -3.76958422 +1
O -0.80193219 +1 -2.08273124 +1 -2.72914450 +1
O 6.92033067 +1 4.04579853 +1 -2.66199972 +1
O -4.35358952 +1 -8.58944830 +1 -6.57180821 +1
O 0.69451962 +1 -1.11004442 +1 -5.01509483 +1
Mo -1.73265643 +1 -3.47510515 +1 -3.02807458 +1
Tv 5.86727918 +1 -3.03483049 +1 -3.50307512 +1
Tv -2.31644198 +1 2.95303876 +1 -6.42839682 +1
Tv 9.83439048 +1 15.07129281 +1 3.38119218 +1