SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 08:11:19 2021
No. of days remaining = 363
Empirical Formula: O48 Cl4 Pb20 As12 = 84 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mimetite (Pb5As3O12Cl)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2649.83996 KCAL/MOL = -11086.93040 KJ/MOL
H.o.F. per unit cell = -662.45999 KCAL, for 4 unit cells, unit cell = O12 Cl1 Pb5 As3
TOTAL ENERGY = -18654.54460 EV
ELECTRONIC ENERGY = -55278096.31104 EV
CORE-CORE REPULSION = 55259441.76644 EV
VOLUME OF UNIT CELL = 708.554 CUBIC ANGSTROMS
DENSITY = 6.975 GRAMS/CC
A = 6.859 ANGSTROMS
B = 10.915 ANGSTROMS
C = 10.922 ANGSTROMS
ALPHA = 119.926 DEGREES
BETA = 90.772 DEGREES
GAMMA = 89.644 DEGREES
VOLUME OF CLUSTER = 1417.10801 ANGSTROMS**3 = 853.402 CM**3/MOLE
GRADIENT NORM = 3.92607 = 0.42837 PER ATOM
NO. OF FILLED LEVELS = 228
IONIZATION POTENTIAL = 6.090437 EV
HOMO LUMO ENERGIES (EV) = -6.090 1.099
MOLECULAR WEIGHT = 5952.8424
Pressure required to constrain translation vectors
Tv( 85) Pressure: -0.04 GPa
Tv( 86) Pressure: 0.03 GPa
Tv( 87) Pressure: 0.02 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 4 MINUTES AND 16.607 SECONDS
COMPUTATION TIME = 4 MINUTES AND 13.333 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mimetite (Pb5As3O12Cl)
Cl 0.23748992 +1 0.19706231 +1 -0.03627718 +1
Pb -0.80393606 +1 0.16042184 +1 -3.27503606 +1
As -2.05011699 +1 -5.16113792 +1 3.30502143 +1
O -2.29602483 +1 -3.86018851 +1 4.45085568 +1
O -1.77426399 +1 -4.53060577 +1 1.74377673 +1
O -0.75686102 +1 -6.13778571 +1 3.65325073 +1
O -3.36921898 +1 -6.15739967 +1 3.18521051 +1
Pb -1.67949379 +1 -2.39159362 +1 1.12199616 +1
As -0.89113756 +1 -3.79369533 +1 -2.21089921 +1
O -0.59988177 +1 -3.42736597 +1 -3.89731467 +1
O -0.98268719 +1 -5.48207053 +1 -1.98132089 +1
O 0.27922636 +1 -3.21894246 +1 -1.19762601 +1
O -2.33562342 +1 -3.18516551 +1 -1.65081217 +1
Pb -1.83201027 +1 2.77468733 +1 1.04645429 +1
As -2.35042760 +1 0.49382159 +1 3.93824778 +1
O -2.40348722 +1 -1.17001211 +1 4.48393554 +1
O -2.55940170 +1 1.55458232 +1 5.25907583 +1
O -0.88560498 +1 0.88981080 +1 3.26625489 +1
O -3.50399542 +1 0.87624484 +1 2.81765081 +1
Pb -4.07455369 +1 -2.58928989 +1 4.95755274 +1
Pb -3.15887369 +1 -6.09440735 +1 -0.19644182 +1
Pb -0.89695441 +1 -2.46933366 +1 5.50923273 +1
Pb 0.40406910 +1 -6.13703978 +1 0.52721097 +1
Pb 1.27715045 +1 0.22542553 +1 3.19728398 +1
Pb 2.37785796 +1 -2.36808168 +1 -1.09966706 +1
Pb 2.14910039 +1 2.79073636 +1 -1.19864731 +1
O 1.78552588 +1 -4.74834714 +1 1.60412315 +1
O 0.74194709 +1 2.42621171 +1 6.10235435 +1
O 2.27951607 +1 -6.04520609 +1 -0.70248726 +1
O 1.24173025 +1 -4.06831507 +1 4.30212912 +1
O 0.85866814 +1 -0.30259054 +1 5.32853690 +1
O 2.69702492 +1 -3.98154790 +1 -2.60121764 +1
O 2.84052913 +1 -2.43870352 +1 2.85413595 +1
O 1.82069479 +1 0.36159553 +1 7.76554097 +1
O 4.03873531 +1 -6.27554542 +1 -2.93461286 +1
Cl -3.12543627 +1 0.16860479 +1 -0.69974752 +1
O 0.23285929 +1 -2.46782898 +1 2.38962723 +1
O -0.80057080 +1 0.39618585 +1 7.32459636 +1
O 1.43014910 +1 -6.23802868 +1 -3.41310214 +1
As 1.52654873 +1 -3.44224768 +1 2.74129647 +1
As 2.59339437 +1 -5.66960550 +1 -2.38311053 +1
As 0.66780146 +1 0.76394618 +1 6.64860114 +1
Cl 6.97157555 +1 0.27199339 +1 1.25511530 +1
Pb 5.93528792 +1 0.24377170 +1 -1.97170153 +1
As 4.67968320 +1 -5.08188311 +1 4.61833560 +1
O 4.43665479 +1 -3.78109863 +1 5.76514848 +1
O 4.95046906 +1 -4.45319880 +1 3.05558577 +1
O 5.97492500 +1 -6.05906150 +1 4.96027086 +1
O 3.36026230 +1 -6.07744474 +1 4.50453530 +1
Pb 5.04819491 +1 -2.31446442 +1 2.42951048 +1
As 5.83520908 +1 -3.71268735 +1 -0.89986910 +1
O 6.12780708 +1 -3.34745003 +1 -2.58682252 +1
O 5.73879817 +1 -5.40113692 +1 -0.67292099 +1
O 7.01759636 +1 -3.14580645 +1 0.10537912 +1
O 4.39939467 +1 -3.09685710 +1 -0.32777134 +1
Pb 4.89335378 +1 2.85624224 +1 2.35409345 +1
As 4.38701479 +1 0.57175810 +1 5.24406729 +1
O 4.33083851 +1 -1.08912397 +1 5.79877648 +1
O 4.17673565 +1 1.63985133 +1 6.55974775 +1
O 5.84926289 +1 0.96472735 +1 4.56619182 +1
O 3.22774342 +1 0.94908693 +1 4.12789054 +1
Pb 2.65744753 +1 -2.50520556 +1 6.26789232 +1
Pb 3.57526998 +1 -6.01934491 +1 1.12190397 +1
Pb 5.83334894 +1 -2.39240615 +1 6.82461982 +1
Pb 7.13541539 +1 -6.05433582 +1 1.83378990 +1
Pb 8.01778918 +1 0.31583975 +1 4.49606278 +1
Pb 9.11358140 +1 -2.29160518 +1 0.19758046 +1
Pb 8.88575206 +1 2.86932675 +1 0.09864620 +1
O 8.51575326 +1 -4.66334769 +1 2.90881739 +1
O 7.47579309 +1 2.51309365 +1 7.40963004 +1
O 9.00920346 +1 -5.95993170 +1 0.60277858 +1
O 7.97844861 +1 -3.98847478 +1 5.60724144 +1
O 7.61070900 +1 -0.21223517 +1 6.62636109 +1
O 9.43210154 +1 -3.90377206 +1 -1.30725606 +1
O 9.57413437 +1 -2.35433619 +1 4.15559344 +1
O 8.55065635 +1 0.44501677 +1 9.07436075 +1
O 10.77229729 +1 -6.20128118 +1 -1.61998198 +1
Cl 3.60049834 +1 0.25247159 +1 0.61795126 +1
O 6.96225680 +1 -2.38638877 +1 3.69789300 +1
O 5.93451333 +1 0.47114948 +1 8.61107099 +1
O 8.15956117 +1 -6.16268832 +1 -2.10438269 +1
As 8.25757450 +1 -3.35674066 +1 4.04784174 +1
As 9.32582432 +1 -5.59238816 +1 -1.07920138 +1
As 7.40697974 +1 0.84802536 +1 7.94817719 +1
Tv 13.46357302 +1 0.16781893 +1 2.62362262 +1
Tv 2.15805791 +1 -0.86948485 +1 -10.66399485 +1
Tv -1.15730792 +1 9.86646735 +1 4.53816802 +1