SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 08:37:21 2021
No. of days remaining = 364
Empirical Formula: Ca24 Br48 = 72 atoms
MERS=(2,2,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Calcium dibromide (CaBr2)
h=-163.2 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3859.84324 KCAL/MOL = -16149.58411 KJ/MOL
H.o.F. per unit cell = -160.82680 KCAL, for 24 unit cells, unit cell = Ca1 Br2
TOTAL ENERGY = -11343.08593 EV
ELECTRONIC ENERGY = -25021896.44789 EV
CORE-CORE REPULSION = 25010553.36197 EV
VOLUME OF UNIT CELL = 162.720 CUBIC ANGSTROMS
DENSITY = 4.080 GRAMS/CC
A = 4.881 ANGSTROMS
B = 6.881 ANGSTROMS
C = 4.844 ANGSTROMS
ALPHA = 90.031 DEGREES
BETA = 90.018 DEGREES
GAMMA = 89.936 DEGREES
VOLUME OF CLUSTER = 1952.63829 ANGSTROMS**3 = 1175.905 CM**3/MOLE
GRADIENT NORM = 15.09251 = 1.77867 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.328063 EV
HOMO LUMO ENERGIES (EV) = -9.328 -3.328
MOLECULAR WEIGHT = 4797.3120
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.32 GPa
Tv( 74) Pressure: 0.39 GPa
Tv( 75) Pressure: 0.42 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 17 MINUTES AND 28.670 SECONDS
COMPUTATION TIME = 17 MINUTES AND 20.048 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Calcium dibromide (CaBr2)
h=-163.2 hr=crc
Ca 0.13225528 +1 -0.42299198 +1 0.67845106 +1
Ca -4.60511169 +1 -0.79762441 +1 1.71258625 +1
Br -0.51188305 +1 -0.48280344 +1 -2.23781859 +1
Br -1.89763306 +1 -1.99102875 +1 2.17186349 +1
Br 0.15374372 +1 -3.23584413 +1 -0.28914680 +1
Br -2.56727875 +1 0.76381637 +1 0.22422654 +1
Ca 3.48018687 +1 -1.55086517 +1 4.04855035 +1
Ca -1.26008042 +1 -1.92327689 +1 5.08703153 +1
Br 2.82857008 +1 -1.60380208 +1 1.13393232 +1
Br 1.44958591 +1 -3.11492001 +1 5.54234428 +1
Br 3.49978576 +1 -4.36023103 +1 3.08435218 +1
Br 0.77843392 +1 -0.36056385 +1 3.59903841 +1
Ca 4.24574070 +1 -2.90703326 +1 -4.24437545 +1
Ca -0.49134708 +1 -3.28913473 +1 -3.20534780 +1
Br 3.60582176 +1 -2.97081096 +1 -7.15641819 +1
Br 2.21161022 +1 -4.47334469 +1 -2.75240776 +1
Br 4.28018966 +1 -5.72412166 +1 -5.20109089 +1
Br 1.53930370 +1 -1.72222456 +1 -4.69888658 +1
Ca 7.59108411 +1 -4.03264353 +1 -0.87061922 +1
Ca 2.85170283 +1 -4.41423640 +1 0.16794700 +1
Br 6.94778380 +1 -4.09462884 +1 -3.78224879 +1
Br 5.55535927 +1 -5.59661238 +1 0.61929998 +1
Br 7.62746774 +1 -6.84771614 +1 -1.82359786 +1
Br 4.88218102 +1 -2.84713738 +1 -1.32742936 +1
Ca 2.14057658 +1 3.94900503 +1 0.14534091 +1
Ca -2.59632122 +1 3.57622880 +1 1.17994018 +1
Br 1.49279427 +1 3.88952114 +1 -2.77091322 +1
Br 0.10911523 +1 2.38481106 +1 1.64026307 +1
Br 2.16212569 +1 1.13860559 +1 -0.82252838 +1
Br -0.55932069 +1 5.13488977 +1 -0.31055838 +1
Ca 5.48687238 +1 2.82269074 +1 3.51717905 +1
Ca 0.74839495 +1 2.45200169 +1 4.55495775 +1
Br 4.83694271 +1 2.76541946 +1 0.60430218 +1
Br 3.45438491 +1 1.25734350 +1 5.01148761 +1
Br 5.50867842 +1 0.01220564 +1 2.55270198 +1
Br 2.78661646 +1 4.01008540 +1 3.06503429 +1
Ca 6.25024667 +1 1.46712571 +1 -4.77790791 +1
Ca 1.51683655 +1 1.08504247 +1 -3.73636651 +1
Br 5.60980614 +1 1.40042923 +1 -7.69090148 +1
Br 4.21742930 +1 -0.09868467 +1 -3.28334035 +1
Br 6.28819090 +1 -1.34930086 +1 -5.73490168 +1
Br 3.54443021 +1 2.64861520 +1 -5.23383298 +1
Ca 9.59772808 +1 0.34033555 +1 -1.40538699 +1
Ca 4.86200211 +1 -0.03973837 +1 -0.36447811 +1
Br 8.95018593 +1 0.27742450 +1 -4.31668214 +1
Br 7.56161584 +1 -1.22391577 +1 0.08751213 +1
Br 9.63459393 +1 -2.47439478 +1 -2.35733514 +1
Br 6.89097458 +1 1.52291738 +1 -1.86144294 +1
Ca 4.14599855 +1 8.32753697 +1 -0.39067071 +1
Ca -0.59207612 +1 7.95198610 +1 0.64426307 +1
Br 3.50150551 +1 8.27119119 +1 -3.30813183 +1
Br 2.11575613 +1 6.75949485 +1 1.10392542 +1
Br 4.16848206 +1 5.51407369 +1 -1.35811739 +1
Br 1.44557680 +1 9.51766674 +1 -0.84538802 +1
Ca 7.49299553 +1 7.20217120 +1 2.98180534 +1
Ca 2.75262510 +1 6.82680902 +1 4.01855378 +1
Br 6.84469764 +1 7.14673223 +1 0.06886410 +1
Br 5.46172434 +1 5.63436013 +1 4.47555123 +1
Br 7.51436516 +1 4.38964495 +1 2.01723265 +1
Br 4.79170698 +1 8.39222302 +1 2.52987470 +1
Ca 8.25881913 +1 5.84468863 +1 -5.31248974 +1
Ca 3.52153725 +1 5.46026616 +1 -4.27258694 +1
Br 7.61873960 +1 5.78097695 +1 -8.22633313 +1
Br 6.22442252 +1 4.27756103 +1 -3.81919781 +1
Br 8.29402246 +1 3.02729868 +1 -6.27078005 +1
Br 5.55134934 +1 7.03021932 +1 -5.76835883 +1
Ca 11.60458930 +1 4.71952385 +1 -1.93865812 +1
Ca 6.86684957 +1 4.33487059 +1 -0.89875615 +1
Br 10.96401752 +1 4.65767222 +1 -4.84832090 +1
Br 9.56739354 +1 3.15279633 +1 -0.45018487 +1
Br 11.63842748 +1 1.90216644 +1 -2.89534781 +1
Br 8.89607953 +1 5.90598009 +1 -2.39592821 +1
Tv 6.69220053 +1 -2.24902888 +1 6.74258592 +1
Tv 8.24559683 +1 -4.98836580 +1 -9.82571928 +1
Tv 6.02041454 +1 13.12974538 +1 -1.60247949 +1