SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 03:09:12 2021
No. of days remaining = 363
Empirical Formula: Pb8 Cl32 = 40 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead(iv) tetrachloride (PbCl4) (ICSD 280975)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -17.42847 KCAL/MOL = -72.92072 KJ/MOL
H.o.F. per unit cell = -2.17856 KCAL, for 8 unit cells, unit cell = Pb1 Cl4
TOTAL ENERGY = -9264.23446 EV
ELECTRONIC ENERGY = -27348261.85694 EV
CORE-CORE REPULSION = 27338997.62248 EV
VOLUME OF UNIT CELL = 470.052 CUBIC ANGSTROMS
DENSITY = 4.932 GRAMS/CC
A = 10.927 ANGSTROMS
B = 4.884 ANGSTROMS
C = 9.848 ANGSTROMS
ALPHA = 89.934 DEGREES
BETA = 116.580 DEGREES
GAMMA = 90.104 DEGREES
VOLUME OF CLUSTER = 940.10389 ANGSTROMS**3 = 566.143 CM**3/MOLE
GRADIENT NORM = 4.95282 = 0.78311 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.732304 EV
HOMO LUMO ENERGIES (EV) = -10.732 -3.986
MOLECULAR WEIGHT = 2792.0960
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.15 GPa
Tv( 42) Pressure: 0.01 GPa
Tv( 43) Pressure: 0.26 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 14 MINUTES AND 50.871 SECONDS
COMPUTATION TIME = 14 MINUTES AND 44.292 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lead(iv) tetrachloride (PbCl4) (ICSD 280975)
Pb -0.14675756 +1 -0.28473743 +1 -0.05525119 +1
Pb -3.45606570 +1 0.74405300 +1 4.23194266 +1
Pb -1.30333855 +1 -4.28860055 +1 4.22719094 +1
Pb 2.02771849 +1 -5.30137987 +1 -0.01792069 +1
Cl -4.03356605 +1 -0.09694531 +1 6.25789542 +1
Cl -1.67162487 +1 2.11811363 +1 4.53549756 +1
Cl 0.44558919 +1 0.56374850 +1 -2.07916900 +1
Cl -1.92863206 +1 -1.65614909 +1 -0.37540879 +1
Cl 1.43444491 +1 -6.14124561 +1 2.00912243 +1
Cl 3.81024041 +1 -3.92773712 +1 0.29584326 +1
Cl -0.71531599 +1 -3.45138299 +1 2.19874385 +1
Cl -3.08784520 +1 -5.66113509 +1 3.91760033 +1
Cl 2.60558846 +1 -6.97031558 +1 -1.44156795 +1
Cl 0.27297702 +1 -4.16129439 +1 -0.89421006 +1
Cl -1.87549016 +1 -2.61794983 +1 5.65513785 +1
Cl 0.44935805 +1 -5.43251655 +1 5.10390833 +1
Cl -2.87835690 +1 -0.92098425 +1 2.80054162 +1
Cl -5.21444446 +1 1.88035706 +1 3.36096246 +1
Cl -0.72469765 +1 1.37927635 +1 1.37579158 +1
Cl 1.60673116 +1 -1.43175430 +1 0.81986445 +1
Pb -2.31683642 +1 -1.25086142 +1 -4.31956257 +1
Pb -5.62694221 +1 -0.22227362 +1 -0.03155067 +1
Pb -3.47913580 +1 -5.26087022 +1 -0.03610760 +1
Pb -0.14586849 +1 -6.27640348 +1 -4.27841232 +1
Cl -6.21969866 +1 -1.07391447 +1 1.98741255 +1
Cl -3.84517534 +1 1.15107573 +1 0.28752779 +1
Cl -1.73949335 +1 -0.40477384 +1 -6.34786072 +1
Cl -4.09988131 +1 -2.62606928 +1 -4.62497347 +1
Cl -0.73048316 +1 -7.11679184 +1 -2.24944029 +1
Cl 1.63459952 +1 -4.90307016 +1 -3.97091216 +1
Cl -2.88650012 +1 -4.42605529 +1 -2.06228975 +1
Cl -5.26340408 +1 -6.63464550 +1 -0.34203769 +1
Cl 0.42578613 +1 -7.94205229 +1 -5.70953251 +1
Cl -1.90213187 +1 -5.12897689 +1 -5.14409260 +1
Cl -4.06048340 +1 -3.59037151 +1 1.38819583 +1
Cl -1.72516701 +1 -6.39821466 +1 0.84436654 +1
Cl -5.04357984 +1 -1.88351192 +1 -1.46417412 +1
Cl -7.37783313 +1 0.92312489 +1 -0.90549424 +1
Cl -2.89409491 +1 0.41152313 +1 -2.88750779 +1
Cl -0.55905134 +1 -2.39156659 +1 -3.45443480 +1
Tv -4.29809869 +1 10.04612688 +1 -0.07099944 +1
Tv -4.35322460 +1 -1.94204949 +1 -8.52611941 +1
Tv 8.81108362 +1 -1.05371033 +1 -4.27166296 +1