SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 05:21:07 2021
No. of days remaining = 364
Empirical Formula: Ba16 Br32 = 48 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Barium dibromide (BaBr2) (ICSD 15706)
h=-181 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3091.56880 KCAL/MOL = -12935.12385 KJ/MOL
H.o.F. per unit cell = -193.22305 KCAL, for 16 unit cells, unit cell = Ba1 Br2
TOTAL ENERGY = -7524.99611 EV
ELECTRONIC ENERGY = -17425753.65280 EV
CORE-CORE REPULSION = 17418228.65669 EV
VOLUME OF UNIT CELL = 347.717 CUBIC ANGSTROMS
DENSITY = 5.676 GRAMS/CC
A = 9.668 ANGSTROMS
B = 4.612 ANGSTROMS
C = 7.798 ANGSTROMS
ALPHA = 90.037 DEGREES
BETA = 90.208 DEGREES
GAMMA = 90.022 DEGREES
VOLUME OF CLUSTER = 1390.86671 ANGSTROMS**3 = 837.599 CM**3/MOLE
GRADIENT NORM = 9.15342 = 1.32118 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.060098 EV
HOMO LUMO ENERGIES (EV) = -9.060 -3.481
MOLECULAR WEIGHT = 4754.2080
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.23 GPa
Tv( 50) Pressure: 0.02 GPa
Tv( 51) Pressure: 0.36 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 12 MINUTES AND 54.033 SECONDS
COMPUTATION TIME = 12 MINUTES AND 45.851 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Barium dibromide (BaBr2) (ICSD 15706)
h=-181 hr=crc
Ba 0.16047425 +1 0.16149184 +1 -0.21389036 +1
Ba -1.78888914 +1 3.76124753 +1 1.95069829 +1
Ba 2.27125567 +1 -2.24586698 +1 -4.35442284 +1
Ba 2.90271141 +1 4.74814934 +1 -0.12510431 +1
Br 1.15851444 +1 2.64702367 +1 1.28948977 +1
Br 2.53216570 +1 -1.70064428 +1 -1.33148269 +1
Br -0.04919978 +1 5.87113459 +1 0.53808167 +1
Br -0.11565238 +1 -0.38442803 +1 -3.23827723 +1
Br -2.74332398 +1 -1.23844274 +1 -1.06656985 +1
Br -1.49604164 +1 6.59562697 +1 3.66429774 +1
Br -1.34618225 +1 2.78848510 +1 -1.32770946 +1
Br -3.93246675 +1 5.54308386 +1 0.32790730 +1
Ba 0.16826805 +1 2.54566383 +1 -4.16212532 +1
Ba -1.77938814 +1 6.14256732 +1 -1.99119103 +1
Ba 2.27675583 +1 0.13128217 +1 -8.30029020 +1
Ba 2.90762150 +1 7.13012421 +1 -4.07659641 +1
Br 1.16995071 +1 5.02445242 +1 -2.65333872 +1
Br 2.54162219 +1 0.68406387 +1 -5.27605761 +1
Br -0.04355170 +1 8.24471108 +1 -3.41189986 +1
Br -0.11012202 +1 1.99589667 +1 -7.18323537 +1
Br -2.73658537 +1 1.14158048 +1 -5.01742987 +1
Br -1.48466206 +1 8.98469869 +1 -0.28085990 +1
Br -1.33693291 +1 5.17327935 +1 -5.27514034 +1
Br -3.92331390 +1 7.92288923 +1 -3.62183786 +1
Ba 6.70691151 +1 -3.49832438 +1 -2.40677753 +1
Ba 4.77314308 +1 0.09360337 +1 -0.24049702 +1
Ba 8.83974914 +1 -5.89972130 +1 -6.54161915 +1
Ba 9.45119692 +1 1.10423107 +1 -2.30821519 +1
Br 7.71442128 +1 -1.01559035 +1 -0.90209334 +1
Br 9.10155470 +1 -5.35970081 +1 -3.52341667 +1
Br 6.51196272 +1 2.21668591 +1 -1.64786775 +1
Br 6.45491097 +1 -4.05076219 +1 -5.43037166 +1
Br 3.80087487 +1 -4.87109311 +1 -3.23641165 +1
Br 5.04403018 +1 2.93928803 +1 1.48127944 +1
Br 5.18230688 +1 -0.87411155 +1 -3.51883283 +1
Br 2.63365992 +1 1.91064230 +1 -1.84045256 +1
Ba 6.71484772 +1 -1.11855090 +1 -6.35348373 +1
Ba 4.78155468 +1 2.47608623 +1 -4.18670808 +1
Ba 8.84527164 +1 -3.52138310 +1 -10.48751258 +1
Ba 9.46071427 +1 3.48551057 +1 -6.25881308 +1
Br 7.72630407 +1 1.36478307 +1 -4.84726880 +1
Br 9.11365471 +1 -2.97410204 +1 -7.46947848 +1
Br 6.51904650 +1 4.58981452 +1 -5.59662939 +1
Br 6.46374858 +1 -1.66819314 +1 -9.37781517 +1
Br 3.80913984 +1 -2.48925026 +1 -7.18972187 +1
Br 5.05284797 +1 5.32772398 +1 -2.46901341 +1
Br 5.18927217 +1 1.50885925 +1 -7.46590045 +1
Br 2.64028525 +1 4.29378654 +1 -5.79265368 +1
Tv 5.23614519 +1 6.95234579 +1 4.20943413 +1
Tv 0.01650938 +1 4.76463867 +1 -7.89799554 +1
Tv 13.08049808 +1 -7.29086542 +1 -4.35913824 +1