SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 19:24:12 2021
No. of days remaining = 364
Empirical Formula: Ba32 F64 = 96 atoms
MERS=(2,2,2) RELSCF=10 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
BaF2_Frankdicksonite
h=-288.9 hr=NIST
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -9183.52288 KCAL/MOL = -38423.85974 KJ/MOL
H.o.F. per unit cell = -286.98509 KCAL, for 32 unit cells, unit cell = Ba1 F2
TOTAL ENERGY = -30610.42440 EV
ELECTRONIC ENERGY = -60025894.06715 EV
CORE-CORE REPULSION = 59995283.64275 EV
VOLUME OF UNIT CELL = 200.346 CUBIC ANGSTROMS
DENSITY = 5.813 GRAMS/CC
A = 5.841 ANGSTROMS
B = 5.860 ANGSTROMS
C = 5.853 ANGSTROMS
ALPHA = 90.116 DEGREES
BETA = 90.048 DEGREES
GAMMA = 90.405 DEGREES
VOLUME OF CLUSTER = 1602.77156 ANGSTROMS**3 = 965.211 CM**3/MOLE
GRADIENT NORM = 4.59973 = 0.46946 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 9.431831 EV
HOMO LUMO ENERGIES (EV) = -9.432 -0.938
MOLECULAR WEIGHT = 5610.4576
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.02 GPa
Tv( 98) Pressure: 0.01 GPa
Tv( 99) Pressure: -0.03 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 3 MINUTES AND 52.156 SECONDS
COMPUTATION TIME = 3 MINUTES AND 50.594 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) RELSCF=10 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
BaF2_Frankdicksonite
h=-288.9 hr=NIST
Ba 0.21030026 +1 0.22109765 +1 -0.22192698 +1
Ba 0.24304718 +1 -2.82090007 +1 2.80993357 +1
Ba -2.78496042 +1 0.45704092 +1 2.98409529 +1
Ba -2.76475559 +1 -2.99413159 +1 -0.46004091 +1
F 1.58289635 +1 1.61806331 +1 1.30519269 +1
F 1.59663399 +1 -1.30293169 +1 -1.60893197 +1
F -1.33423637 +1 1.59326537 +1 -1.59697084 +1
F -2.08451930 +1 -1.67950905 +1 1.67963436 +1
F 1.46792557 +1 -1.29283422 +1 1.29014980 +1
F 1.63396480 +1 1.64798079 +1 -1.63693143 +1
F -1.32707058 +1 -1.30613174 +1 -1.43516035 +1
F -1.33938312 +1 1.42724583 +1 1.29788387 +1
Ba 0.18308539 +1 0.16848129 +1 -5.98692518 +1
Ba 0.19114802 +1 -2.77217618 +1 -3.13024645 +1
Ba -2.77541429 +1 0.15792578 +1 -3.09170898 +1
Ba -2.75718538 +1 -2.76864990 +1 -6.05594608 +1
F 1.60960164 +1 1.62061997 +1 -4.53130127 +1
F 1.60602554 +1 -1.30958697 +1 -7.47851088 +1
F -1.23929887 +1 1.72051797 +1 -7.36815667 +1
F -1.32523518 +1 -1.30748843 +1 -4.56516436 +1
F 1.62078906 +1 -1.29687518 +1 -4.55374481 +1
F 1.61667912 +1 1.59555445 +1 -7.49095453 +1
F -1.31763750 +1 -1.28999640 +1 -7.71888177 +1
F -1.32627036 +1 1.60239880 +1 -4.54147523 +1
Ba 0.14515391 +1 6.01204767 +1 -0.16527058 +1
Ba 0.16002442 +1 3.13878354 +1 2.76109011 +1
Ba -2.80886166 +1 6.05690262 +1 2.74379121 +1
Ba -2.79050264 +1 3.08313954 +1 -0.16953108 +1
F 1.55255158 +1 7.51322165 +1 1.31782498 +1
F 1.58822159 +1 4.55710723 +1 -1.60075301 +1
F -1.28524456 +1 7.39951400 +1 -1.70566029 +1
F -1.35980200 +1 4.56987401 +1 1.29459299 +1
F 1.58578695 +1 4.57620738 +1 1.29735108 +1
F 1.57784793 +1 7.51974075 +1 -1.58657515 +1
F -1.34345642 +1 4.54897645 +1 -1.60058910 +1
F -1.36908299 +1 7.73931622 +1 1.28656111 +1
Ba 0.13884320 +1 6.00606278 +1 -5.98472299 +1
Ba 0.15114675 +1 3.09921163 +1 -3.08612592 +1
Ba -2.80390058 +1 5.96150033 +1 -3.14173700 +1
Ba -2.78353136 +1 3.14942797 +1 -5.95010374 +1
F 1.57137758 +1 7.48977450 +1 -4.52182669 +1
F 1.59195613 +1 4.55062157 +1 -7.46007225 +1
F -1.35513624 +1 7.49970953 +1 -7.48072593 +1
F -1.30388977 +1 4.55427800 +1 -4.53476715 +1
F 1.60334150 +1 4.55799720 +1 -4.53711042 +1
F 1.63306439 +1 7.45392665 +1 -7.41969470 +1
F -1.33237253 +1 4.56139689 +1 -7.50459462 +1
F -1.35457964 +1 7.51677927 +1 -4.55308272 +1
Ba 5.93843452 +1 0.23679972 +1 -0.20545343 +1
Ba 5.91730645 +1 -2.80500895 +1 2.82422512 +1
Ba 3.06908859 +1 0.18425718 +1 2.76021684 +1
Ba 3.08721044 +1 -2.75589184 +1 -0.17529252 +1
F 7.47840282 +1 1.44737141 +1 1.32082766 +1
F 7.48995072 +1 -1.28820562 +1 -1.40741891 +1
F 4.50363992 +1 1.64971741 +1 -1.62283849 +1
F 4.68638296 +1 -1.28704500 +1 1.30382183 +1
F 8.19937707 +1 -1.64535132 +1 1.69627404 +1
F 7.47385656 +1 1.61823268 +1 -1.57987307 +1
F 4.56847908 +1 -1.29219880 +1 -1.60420071 +1
F 4.55183352 +1 1.63064488 +1 1.31146901 +1
Ba 5.98033095 +1 0.17946838 +1 -5.97507976 +1
Ba 5.98951237 +1 -2.75833626 +1 -3.11533030 +1
Ba 3.07787198 +1 0.17069197 +1 -3.09495465 +1
Ba 3.09176742 +1 -2.77172559 +1 -5.98733047 +1
F 7.47136415 +1 1.61795118 +1 -4.51931929 +1
F 7.49457368 +1 -1.26706316 +1 -7.69421101 +1
F 4.53997277 +1 1.60352880 +1 -7.47766146 +1
F 4.54960173 +1 -1.29445487 +1 -4.54190965 +1
F 7.49826167 +1 -1.28489011 +1 -4.54821471 +1
F 7.39971232 +1 1.73996974 +1 -7.35370938 +1
F 4.57331426 +1 -1.30614379 +1 -7.47710628 +1
F 4.53749849 +1 1.62513545 +1 -4.53226006 +1
Ba 5.95090643 +1 6.02473835 +1 -0.14882745 +1
Ba 5.95240544 +1 3.15444511 +1 2.78070640 +1
Ba 3.03997101 +1 6.02376070 +1 2.77572916 +1
Ba 3.06138435 +1 3.12000663 +1 -0.15514673 +1
F 7.44311526 +1 7.75407454 +1 1.30993018 +1
F 7.45367698 +1 4.56443494 +1 -1.57508702 +1
F 4.50560700 +1 7.52099525 +1 -1.57330561 +1
F 4.51726191 +1 4.58046845 +1 1.31300923 +1
F 7.46556917 +1 4.58957110 +1 1.31752425 +1
F 7.36573169 +1 7.42172045 +1 -1.68597973 +1
F 4.52522397 +1 4.56464704 +1 -1.60098885 +1
F 4.52152183 +1 7.52055462 +1 1.31937856 +1
Ba 5.97131949 +1 6.02112938 +1 -5.96976433 +1
Ba 5.97672936 +1 3.10925350 +1 -3.07379533 +1
Ba 3.05213097 +1 6.02298239 +1 -3.06607202 +1
Ba 3.06858618 +1 3.09372514 +1 -5.99360991 +1
F 7.44498961 +1 7.53799685 +1 -4.52867307 +1
F 7.46402281 +1 4.58468898 +1 -7.47311368 +1
F 4.46304669 +1 7.45846519 +1 -7.40592846 +1
F 4.51767727 +1 4.56080019 +1 -4.52508695 +1
F 7.42230254 +1 4.57543148 +1 -4.51901133 +1
F 7.45891205 +1 7.52254987 +1 -7.46373164 +1
F 4.53570939 +1 4.56204525 +1 -7.45764296 +1
F 4.51902335 +1 7.50091462 +1 -4.52161046 +1
Tv 0.01873654 +1 -0.03831579 +1 -11.68209820 +1
Tv -0.05310153 +1 11.71980496 +1 0.04427346 +1
Tv 11.70655735 +1 0.02918171 +1 0.02845165 +1