SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 05:39:59 2021
No. of days remaining = 364
Empirical Formula: O64 Ba16 Cr16 = 96 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Barium chromate (BaCrO4) (ICSD 62560)
h=-345.6 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6074.64017 KCAL/MOL = -25416.29449 KJ/MOL
H.o.F. per unit cell = -379.66501 KCAL, for 16 unit cells, unit cell = O4 Ba1 Cr1
TOTAL ENERGY = -23643.80000 EV
ELECTRONIC ENERGY = -57370390.69825 EV
CORE-CORE REPULSION = 57346746.89824 EV
VOLUME OF UNIT CELL = 345.196 CUBIC ANGSTROMS
DENSITY = 4.874 GRAMS/CC
A = 6.995 ANGSTROMS
B = 4.602 ANGSTROMS
C = 11.382 ANGSTROMS
ALPHA = 89.983 DEGREES
BETA = 90.007 DEGREES
GAMMA = 109.583 DEGREES
VOLUME OF CLUSTER = 1380.78488 ANGSTROMS**3 = 831.528 CM**3/MOLE
GRADIENT NORM = 4.59357 = 0.46883 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 8.147317 EV
HOMO LUMO ENERGIES (EV) = -8.147 -3.850
MOLECULAR WEIGHT = 4053.1776
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.03 GPa
Tv( 98) Pressure: 0.07 GPa
Tv( 99) Pressure: -0.03 GPa
SCF CALCULATIONS = 80
WALL-CLOCK TIME = 43 MINUTES AND 46.670 SECONDS
COMPUTATION TIME = 43 MINUTES AND 23.290 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Barium chromate (BaCrO4) (ICSD 62560)
h=-345.6 hr=dean
Ba 0.07037100 +1 -0.10617557 +1 -0.22533257 +1
Ba -4.66006249 +1 3.48305460 +1 1.76443403 +1
Ba -3.65066236 +1 -0.35240365 +1 1.07496332 +1
Ba 1.08619745 +1 -3.93786932 +1 -0.90116750 +1
Cr -6.79335112 +1 1.00284709 +1 -0.24913042 +1
Cr -1.89663842 +1 -1.61588081 +1 -2.88163181 +1
Cr 3.22601137 +1 -1.45503083 +1 1.09102310 +1
Cr -1.68680001 +1 1.15799623 +1 3.73550162 +1
O -8.40434084 +1 1.29318643 +1 0.85723036 +1
O -3.66236045 +1 -1.02345909 +1 -3.54366037 +1
O 4.83738815 +1 -1.74152653 +1 -0.01517358 +1
O 0.07822383 +1 0.55625335 +1 4.38985773 +1
O -5.32783584 +1 0.93262284 +1 -1.02251140 +1
O -0.43812974 +1 -2.30392971 +1 -2.49007427 +1
O 1.75818074 +1 -1.38689172 +1 1.86180615 +1
O -3.14011537 +1 1.85871547 +1 3.35365589 +1
O -7.03714295 +1 -0.64352972 +1 -0.25432747 +1
O -1.31371930 +1 -0.05691627 +1 -2.91910765 +1
O 4.20345184 +1 -1.88707213 +1 2.49375945 +1
O -0.99999137 +1 1.15156559 +1 2.11065237 +1
O 3.47056387 +1 0.19115020 +1 1.10222083 +1
O -2.28185255 +1 -0.39598470 +1 3.77312747 +1
O -7.77295290 +1 1.43123518 +1 -1.65174389 +1
O -2.58721129 +1 -1.61268348 +1 -1.25775310 +1
Ba 1.91090734 +1 4.46487272 +1 4.73794658 +1
Ba -2.82008303 +1 8.05523505 +1 6.71805994 +1
Ba -1.80765368 +1 4.21580212 +1 6.04424621 +1
Ba 2.92668473 +1 0.63366402 +1 4.04888729 +1
Cr -4.95464539 +1 5.57387507 +1 4.72669406 +1
Cr -0.05385918 +1 2.95491097 +1 2.07721735 +1
Cr 5.05686462 +1 3.11156178 +1 6.06504992 +1
Cr 0.15886040 +1 5.73193439 +1 8.69372284 +1
O -6.56987582 +1 5.85591329 +1 5.83051370 +1
O -1.81510554 +1 3.55865498 +1 1.42062922 +1
O 6.67229551 +1 2.82608137 +1 4.96243939 +1
O 1.92192482 +1 5.13650475 +1 9.35214573 +1
O -3.48846984 +1 5.51065034 +1 3.95357243 +1
O 1.40001504 +1 2.25368730 +1 2.45810246 +1
O 3.58826492 +1 3.18202377 +1 6.83273209 +1
O -1.29730212 +1 6.42480099 +1 8.30593884 +1
O -5.19057337 +1 3.92650479 +1 4.71676411 +1
O 0.54180658 +1 4.50830871 +1 2.03908480 +1
O 6.02852487 +1 2.67907760 +1 7.47218717 +1
O 0.84867918 +1 5.72946074 +1 7.06995512 +1
O 5.30119695 +1 4.75757033 +1 6.07269869 +1
O -0.43130802 +1 4.17548463 +1 8.73170289 +1
O -5.93939624 +1 6.00172747 +1 3.32796322 +1
O -0.73982122 +1 2.96164488 +1 3.70252148 +1
Ba 0.07257215 +1 1.97989394 +1 -4.33149034 +1
Ba -4.66072294 +1 5.56921464 +1 -2.33539275 +1
Ba -3.64533137 +1 1.73580112 +1 -3.02610974 +1
Ba 1.08754539 +1 -1.85568270 +1 -5.00478412 +1
Cr -6.79159387 +1 3.09053937 +1 -4.35005827 +1
Cr -1.89273820 +1 0.46796525 +1 -6.98374952 +1
Cr 3.22226470 +1 0.62674491 +1 -3.00988801 +1
Cr -1.68140597 +1 3.24684145 +1 -0.36593148 +1
O -8.40561806 +1 3.37383880 +1 -3.24460947 +1
O -3.65829303 +1 1.06312188 +1 -7.64304679 +1
O 4.83690638 +1 0.34471025 +1 -4.11543127 +1
O 0.08022093 +1 2.64472232 +1 0.28992668 +1
O -5.32479841 +1 3.01999757 +1 -5.12107848 +1
O -0.43760812 +1 -0.22644450 +1 -6.59472568 +1
O 1.75571872 +1 0.69099160 +1 -2.23779114 +1
O -3.13556460 +1 3.94727569 +1 -0.74651458 +1
O -7.03514674 +1 1.44438519 +1 -4.35863012 +1
O -1.30138696 +1 2.02347520 +1 -7.02075036 +1
O 4.20417904 +1 0.19733945 +1 -1.60877538 +1
O -0.99576742 +1 3.23819181 +1 -1.99159968 +1
O 3.46220090 +1 2.27340867 +1 -3.00118568 +1
O -2.27730566 +1 1.69368004 +1 -0.32611626 +1
O -7.76776707 +1 3.52302335 +1 -5.75385356 +1
O -2.58430397 +1 0.47163674 +1 -5.36096820 +1
Ba 1.91426217 +1 6.55215789 +1 0.63398012 +1
Ba -2.82269614 +1 10.13960800 +1 2.61551474 +1
Ba -1.80470342 +1 6.30796817 +1 1.93680893 +1
Ba 2.92599892 +1 2.71548256 +1 -0.04930704 +1
Cr -4.96055923 +1 7.65759702 +1 0.62506841 +1
Cr -0.04767039 +1 5.03970582 +1 -2.02795223 +1
Cr 5.05837923 +1 5.19630810 +1 1.96528391 +1
Cr 0.16158273 +1 7.81622876 +1 4.59062182 +1
O -6.57289463 +1 7.93895479 +1 1.73117798 +1
O -1.81350932 +1 5.64053840 +1 -2.68214844 +1
O 6.66874804 +1 4.90699539 +1 0.86005354 +1
O 1.92752934 +1 7.22434594 +1 5.25290717 +1
O -3.49250145 +1 7.59421972 +1 -0.14538920 +1
O 1.40458343 +1 4.33856058 +1 -1.64413311 +1
O 3.59259245 +1 5.26651363 +1 2.73758781 +1
O -1.29718009 +1 8.50303129 +1 4.19971236 +1
O -5.19918183 +1 6.01062138 +1 0.61295331 +1
O 0.54916773 +1 6.59317855 +1 -2.06642674 +1
O 6.03829213 +1 4.76967583 +1 3.36879774 +1
O 0.84998346 +1 7.81302262 +1 2.96679312 +1
O 5.29991754 +1 6.84320821 +1 1.96973073 +1
O -0.42034931 +1 6.25712258 +1 4.62935004 +1
O -5.93748417 +1 8.08812315 +1 -0.77863796 +1
O -0.73684528 +1 5.05061770 +1 -0.40430276 +1
Tv 3.68241221 +1 9.15175319 +1 9.91888625 +1
Tv 0.00596320 +1 4.17321690 +1 -8.20353641 +1
Tv 10.92819638 +1 -2.83874358 +1 -1.43999091 +1