SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 06:25:15 2021
No. of days remaining = 364
Empirical Formula: Ba32 Cl64 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Barium dichloride (BaCl2) (ICSD 15707)
h=-204.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6558.30404 KCAL/MOL = -27439.94410 KJ/MOL
H.o.F. per unit cell = -204.94700 KCAL, for 32 unit cells, unit cell = Ba1 Cl2
TOTAL ENERGY = -17885.06100 EV
ELECTRONIC ENERGY = -56693633.16060 EV
CORE-CORE REPULSION = 56675748.09961 EV
VOLUME OF UNIT CELL = 283.161 CUBIC ANGSTROMS
DENSITY = 4.885 GRAMS/CC
A = 8.879 ANGSTROMS
B = 5.123 ANGSTROMS
C = 6.225 ANGSTROMS
ALPHA = 90.092 DEGREES
BETA = 89.750 DEGREES
GAMMA = 90.013 DEGREES
VOLUME OF CLUSTER = 2265.28741 ANGSTROMS**3 = 1364.187 CM**3/MOLE
GRADIENT NORM = 4.09224 = 0.41766 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 7.659861 EV
HOMO LUMO ENERGIES (EV) = -7.660 -2.309
MOLECULAR WEIGHT = 6663.5520
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.04 GPa
Tv( 98) Pressure: -0.02 GPa
Tv( 99) Pressure: -0.06 GPa
SCF CALCULATIONS = 48
WALL-CLOCK TIME = 1 HOUR 12 MINUTES AND 18.543 SECONDS
COMPUTATION TIME = 1 HOUR 11 MINUTES AND 41.541 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Barium dichloride (BaCl2) (ICSD 15707)
h=-204.3 hr=crc
Ba 0.58300054 +1 -0.59168672 +1 -0.14180479 +1
Ba -0.71163753 +1 2.86277383 +1 2.09360097 +1
Ba -2.69417412 +1 -1.80387469 +1 2.13641731 +1
Ba -1.44084326 +1 -5.36347138 +1 -0.01408405 +1
Cl 1.98711606 +1 1.61188559 +1 1.19258139 +1
Cl -2.13875310 +1 0.67258198 +1 0.76461241 +1
Cl -4.21248646 +1 -4.09032869 +1 0.99880491 +1
Cl -0.06019634 +1 -3.13253204 +1 1.32230268 +1
Cl -2.20658448 +1 -2.24006375 +1 -1.06374826 +1
Cl 0.56317738 +1 -3.44989264 +1 -1.93388205 +1
Cl -0.02478715 +1 -0.31453991 +1 3.11815218 +1
Cl 2.71695360 +1 -1.50634751 +1 2.25522644 +1
Ba 4.82174416 +1 6.04717418 +1 3.86572269 +1
Ba 3.55571739 +1 9.47370452 +1 6.06421855 +1
Ba 1.46874060 +1 4.76685424 +1 6.20719644 +1
Ba 2.78245612 +1 1.34846734 +1 4.03896829 +1
Cl 6.25336127 +1 8.29246671 +1 5.21299367 +1
Cl 2.08644030 +1 7.28204901 +1 4.74862456 +1
Cl 0.03869349 +1 2.52706091 +1 4.90808952 +1
Cl 4.21344366 +1 3.58490365 +1 5.35854858 +1
Cl 2.03941886 +1 4.43423151 +1 2.96680783 +1
Cl 4.77962646 +1 3.23729890 +1 2.10003109 +1
Cl 4.28093211 +1 6.43856841 +1 7.14890518 +1
Cl 7.02738825 +1 5.24988041 +1 6.29561622 +1
Ba 0.36971554 +1 2.09741073 +1 -4.49922325 +1
Ba -0.93319085 +1 5.50537644 +1 -2.28526221 +1
Ba -2.88016920 +1 0.80907862 +1 -2.01902275 +1
Ba -1.63209373 +1 -2.62366223 +1 -4.36066418 +1
Cl 1.77274649 +1 4.30445323 +1 -3.15992421 +1
Cl -2.51480775 +1 3.23974973 +1 -3.65569785 +1
Cl -4.41211794 +1 -1.26160853 +1 -3.50028695 +1
Cl -0.24926956 +1 -0.39491918 +1 -3.02000789 +1
Cl -2.56954169 +1 0.54292841 +1 -5.35401529 +1
Cl 0.52977741 +1 -0.80898864 +1 -6.32927139 +1
Cl -0.21104788 +1 2.43890183 +1 -1.25711398 +1
Cl 2.53163498 +1 1.24807014 +1 -2.11750439 +1
Ba 4.61851117 +1 8.74283795 +1 -0.48683172 +1
Ba 3.28477731 +1 12.08410867 +1 1.65553813 +1
Ba 1.27964477 +1 7.48675257 +1 1.89752728 +1
Ba 2.60495782 +1 4.08992053 +1 -0.32056453 +1
Cl 6.04621386 +1 11.01039210 +1 0.87369599 +1
Cl 1.87543567 +1 9.92055202 +1 0.35661943 +1
Cl -0.14042373 +1 5.27859435 +1 0.53877227 +1
Cl 4.02350935 +1 6.30423292 +1 1.04593019 +1
Cl 1.84997593 +1 7.13200785 +1 -1.38646290 +1
Cl 4.56748504 +1 5.94602871 +1 -2.23816775 +1
Cl 4.09073531 +1 9.16625288 +1 2.82442081 +1
Cl 6.83649082 +1 7.97960538 +1 1.96786402 +1
Ba 6.03073789 +1 -3.03514306 +1 -1.90541476 +1
Ba 4.76610628 +1 0.48590435 +1 0.37004905 +1
Ba 2.68695895 +1 -4.14648432 +1 0.43518506 +1
Ba 3.95793849 +1 -7.72892134 +1 -2.02737144 +1
Cl 7.43595649 +1 -0.82613455 +1 -0.56855687 +1
Cl 3.38671908 +1 -1.72922461 +1 -0.96933315 +1
Cl 1.44094384 +1 -6.55551921 +1 -0.78043753 +1
Cl 5.39676308 +1 -5.62034530 +1 -0.34300167 +1
Cl 3.28571335 +1 -4.66350441 +1 -2.81460550 +1
Cl 6.00387886 +1 -5.84961155 +1 -3.67593202 +1
Cl 5.46971024 +1 -2.69495188 +1 1.38331239 +1
Cl 8.19300244 +1 -3.88526532 +1 0.51723439 +1
Ba 10.20218870 +1 3.51237172 +1 2.03953755 +1
Ba 8.95372231 +1 7.12508400 +1 4.36120446 +1
Ba 6.93949364 +1 2.38397197 +1 4.48490158 +1
Ba 8.27411310 +1 -1.00556953 +1 2.27211285 +1
Cl 11.59113522 +1 5.66773749 +1 3.33279449 +1
Cl 7.59121350 +1 4.88427299 +1 3.01579412 +1
Cl 5.52438382 +1 0.14466874 +1 3.17824288 +1
Cl 9.69345403 +1 1.15930906 +1 3.66826501 +1
Cl 7.49854227 +1 2.02221497 +1 1.22084279 +1
Cl 10.24119730 +1 0.81637082 +1 0.34912103 +1
Cl 9.73995796 +1 4.01831537 +1 5.44607803 +1
Cl 12.50601776 +1 2.80736485 +1 4.56815057 +1
Ba 6.01049414 +1 -0.04455261 +1 -6.07912538 +1
Ba 4.50702329 +1 3.14104050 +1 -4.00595461 +1
Ba 2.50869205 +1 -1.52946029 +1 -3.70864588 +1
Ba 3.79047323 +1 -5.25835200 +1 -5.95253486 +1
Cl 7.36589159 +1 2.08336433 +1 -4.78648518 +1
Cl 3.14553559 +1 0.78029751 +1 -5.44221181 +1
Cl 1.24929818 +1 -3.71720180 +1 -5.27694153 +1
Cl 5.19863974 +1 -2.77062463 +1 -4.86446607 +1
Cl 3.51230379 +1 -2.09260965 +1 -7.26036036 +1
Cl 5.29143536 +1 -2.86470840 +1 -7.82125740 +1
Cl 5.28228778 +1 0.04843154 +1 -2.97714517 +1
Cl 8.00642542 +1 -1.14171032 +1 -3.84089122 +1
Ba 10.13875207 +1 6.41776636 +1 -2.18953225 +1
Ba 8.67613618 +1 9.72948060 +1 -0.04074606 +1
Ba 6.75061577 +1 5.09988691 +1 0.17587178 +1
Ba 8.09588741 +1 1.68744515 +1 -1.99881945 +1
Cl 11.60542465 +1 8.74873985 +1 -0.78527128 +1
Cl 7.34416811 +1 7.53279324 +1 -1.36276970 +1
Cl 5.34389375 +1 2.89338592 +1 -1.19716080 +1
Cl 9.49623584 +1 3.94908420 +1 -0.74382258 +1
Cl 7.32026334 +1 4.78484953 +1 -3.09474675 +1
Cl 10.09343297 +1 3.57409364 +1 -3.96390029 +1
Cl 9.54905547 +1 6.79176093 +1 1.05729845 +1
Cl 12.30819519 +1 5.57656398 +1 0.15747823 +1
Tv 8.46780889 +1 13.37074713 +1 8.05264853 +1
Tv -0.37902884 +1 5.45539343 +1 -8.66469185 +1
Tv 10.96073666 +1 -4.78168064 +1 -3.46638420 +1