SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 16:33:17 2021
No. of days remaining = 365
Empirical Formula: O48 Pb20 P12 F4 = 84 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Pyromorphite (Pb5(PO4)3(F))
H=-1019 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4150.43522 KCAL/MOL = -17365.42097 KJ/MOL
H.o.F. per unit cell = -1037.60881 KCAL, for 4 unit cells, unit cell = O12 Pb5 P3 F1
TOTAL ENERGY = -20074.05108 EV
ELECTRONIC ENERGY = -55386039.60980 EV
CORE-CORE REPULSION = 55365965.55872 EV
VOLUME OF UNIT CELL = 1304.823 CUBIC ANGSTROMS
DENSITY = 6.821 GRAMS/CC
A = 16.440 ANGSTROMS
B = 9.519 ANGSTROMS
C = 9.581 ANGSTROMS
ALPHA = 119.517 DEGREES
BETA = 90.015 DEGREES
GAMMA = 90.046 DEGREES
GRADIENT NORM = 4.67189 = 0.50975 PER ATOM
NO. OF FILLED LEVELS = 228
IONIZATION POTENTIAL = 7.057545 EV
HOMO LUMO ENERGIES (EV) = -7.058 0.842
MOLECULAR WEIGHT = 5359.6499
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.08 GPa
Tv( 86) Pressure: 0.06 GPa
Tv( 87) Pressure: 0.02 GPa
SCF CALCULATIONS = 13
WALL-CLOCK TIME = 5 MINUTES AND 31.758 SECONDS
COMPUTATION TIME = 5 MINUTES AND 18.240 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Pyromorphite (Pb5(PO4)3(F))
H=-1019 hr=guess
Pb -0.14674363 +1 -0.08366636 +1 -0.15245785 +1
Pb -3.22233778 +1 -0.07448919 +1 2.03023361 +1
P 3.13912122 +1 1.12674686 +1 -0.22794228 +1
O 1.82032190 +1 0.95709256 +1 0.57058555 +1
O 2.85414054 +1 1.62713586 +1 -1.62290480 +1
O 3.74109540 +1 -0.34673681 +1 -0.19093966 +1
F 4.81824120 +1 -2.58535773 +1 0.32036546 +1
O 4.17555007 +1 1.98274615 +1 0.51623080 +1
Pb 0.54647181 +1 2.97121461 +1 -2.35887334 +1
P -0.14827797 +1 -1.14607246 +1 3.19471118 +1
O -0.03849212 +1 0.02735205 +1 2.18256330 +1
O 0.76437818 +1 -2.28499062 +1 2.81229768 +1
O 0.04966003 +1 -0.69158537 +1 4.65117898 +1
O -1.69206536 +1 -1.51076503 +1 3.09203897 +1
Pb 2.91635630 +1 -2.04384003 +1 1.19005040 +1
P -1.78826795 +1 2.98820030 +1 0.20965510 +1
O -0.56579137 +1 2.09499363 +1 0.56146985 +1
O -3.08105270 +1 2.24036105 +1 0.40199706 +1
O 4.04813013 +1 -3.46661383 +1 2.54946191 +1
O 3.77390750 +1 -2.53558105 +1 4.84440052 +1
Pb 0.95630464 +1 2.19002978 +1 2.40969017 +1
Pb 5.24027329 +1 4.15134152 +1 -0.44290694 +1
Pb 3.91883476 +1 1.22407976 +1 -3.70156514 +1
Pb 2.64167683 +1 -3.20658164 +1 -2.97304408 +1
Pb -3.24679000 +1 -4.07930703 +1 0.05320193 +1
Pb -2.53699482 +1 0.82248385 +1 -4.36133027 +1
O -1.06282611 +1 -3.45848566 +1 -1.02297831 +1
O -2.54379585 +1 -1.07945875 +1 -2.54961042 +1
O 0.58228712 +1 -1.68835120 +1 -3.28355482 +1
O 3.92911205 +1 0.94748507 +1 4.45378918 +1
O -2.60882362 +1 -0.40867469 +1 -0.11391977 +1
O 2.01013623 +1 5.68387514 +1 1.08584309 +1
O 1.05649728 +1 -2.46461877 +1 -0.05947820 +1
O -1.76783104 +1 2.95291809 +1 4.99214370 +1
O 0.24177695 +1 0.74450360 +1 -2.63580524 +1
P 0.31151265 +1 -3.73798078 +1 -0.46180257 +1
O 0.31349589 +1 -4.82172066 +1 0.63780058 +1
F 3.86963879 +1 -4.61390327 +1 -1.88668152 +1
P -3.42302946 +1 -0.90802643 +1 -1.33407897 +1
O -4.62536189 +1 0.02097852 +1 -1.62878729 +1
P 0.63321739 +1 -0.25991128 +1 -3.73718134 +1
O -1.59006169 +1 -5.72885756 +1 2.20634785 +1
Pb 2.42517661 +1 4.98462600 +1 5.55712922 +1
Pb -0.79152247 +1 5.31544849 +1 7.73833043 +1
P 5.67573664 +1 6.35555750 +1 5.88849836 +1
O 4.21205219 +1 6.10396625 +1 6.37810313 +1
O 5.74736413 +1 7.80480070 +1 5.44196133 +1
O 6.16486373 +1 5.34856797 +1 4.85128595 +1
F 7.68639084 +1 3.77231501 +1 9.22240289 +1
O 6.47740298 +1 6.02284492 +1 7.21587528 +1
Pb 3.63193726 +1 9.06983456 +1 5.11581158 +1
P 2.19539244 +1 4.10566725 +1 9.20279507 +1
O 2.07332570 +1 5.25585694 +1 8.18278931 +1
O 3.63705887 +1 3.99220066 +1 9.75765653 +1
O 1.32527568 +1 4.59154419 +1 10.46344654 +1
O 1.59506503 +1 2.81234183 +1 8.75589038 +1
Pb 5.60290452 +1 4.29012274 +1 8.69266729 +1
P 0.48964362 +1 8.09847223 +1 6.31106491 +1
O 2.04033252 +1 7.84097607 +1 6.32513641 +1
O -0.06123931 +1 7.33568611 +1 7.54209898 +1
O 5.37786915 +1 0.98931144 +1 8.85255178 +1
O 5.86272990 +1 2.78924641 +1 10.51818835 +1
Pb 3.21509460 +1 7.32952339 +1 8.28127438 +1
Pb 7.70208768 +1 9.35761626 +1 5.37570396 +1
Pb 6.26536308 +1 6.45471027 +1 2.04133732 +1
Pb 4.96116955 +1 1.87621130 +1 2.65308381 +1
Pb -0.83514534 +1 1.02950187 +1 5.85933609 +1
Pb -0.24145479 +1 5.97372059 +1 1.23155225 +1
O 1.44401353 +1 1.58860706 +1 4.67876917 +1
O -0.21273018 +1 4.11482617 +1 3.25928315 +1
O 2.87233610 +1 3.54229251 +1 2.24583745 +1
O 6.08090777 +1 6.04343199 +1 10.15513214 +1
O -0.22509256 +1 4.77202017 +1 5.68163273 +1
O 4.29759540 +1 10.45953798 +1 6.85840990 +1
O 3.27780376 +1 2.86942137 +1 5.92281516 +1
O 0.70292621 +1 8.24217018 +1 10.88251531 +1
O 2.94391910 +1 5.79850506 +1 3.43541667 +1
P 2.79164138 +1 1.53558579 +1 5.38218919 +1
O 2.70478407 +1 0.42797302 +1 6.49649225 +1
F 6.04257225 +1 0.10919428 +1 3.31026467 +1
P -1.07079979 +1 4.27467915 +1 4.48271637 +1
O -2.27405320 +1 5.22273283 +1 4.20112508 +1
P 3.02816236 +1 5.05266723 +1 2.11868364 +1
O 0.91089183 +1 -0.57953577 +1 8.08895768 +1
Tv 4.81742970 +1 10.47357727 +1 11.72064532 +1
Tv -9.03295514 +1 0.95668732 +1 2.84722305 +1
Tv 3.48618385 +1 5.89281516 +1 -6.70234413 +1