SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:05:57 2021
No. of days remaining = 365
Empirical Formula: O64 Pb32 = 96 atoms
MERS=(4,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
PbO2_(Rutile_structure)
h=-66.3 hr=CRC05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -647.22156 KCAL/MOL = -2707.97500 KJ/MOL
H.o.F. per unit cell = -20.22567 KCAL, for 32 unit cells, unit cell = O2 Pb1
TOTAL ENERGY = -21761.15799 EV
ELECTRONIC ENERGY = -73260568.40392 EV
CORE-CORE REPULSION = 73238807.24592 EV
VOLUME OF UNIT CELL = 86.550 CUBIC ANGSTROMS
DENSITY = 9.178 GRAMS/CC
A = 3.247 ANGSTROMS
B = 5.000 ANGSTROMS
C = 5.498 ANGSTROMS
ALPHA = 88.715 DEGREES
BETA = 81.446 DEGREES
GAMMA = 78.724 DEGREES
VOLUME OF CLUSTER = 1384.80557 ANGSTROMS**3 = 833.949 CM**3/MOLE
GRADIENT NORM = 4.91873 = 0.50202 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 8.648611 EV
HOMO LUMO ENERGIES (EV) = -8.649 -1.338
MOLECULAR WEIGHT = 7654.3616
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.04 GPa
Tv( 98) Pressure: 0.03 GPa
Tv( 99) Pressure: -0.02 GPa
SCF CALCULATIONS = 12
WALL-CLOCK TIME = 2 MINUTES AND 41.590 SECONDS
COMPUTATION TIME = 2 MINUTES AND 39.464 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(4,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
PbO2_(Rutile_structure)
h=-66.3 hr=CRC05
Pb -0.01593495 +1 0.26365856 +1 -0.60447634 +1
O 3.75127418 +1 3.77054850 +1 1.42881978 +1
O 0.43267904 +1 0.79389597 +1 1.07497012 +1
Pb 2.77568268 +1 2.51786366 +1 -1.81327687 +1
O 4.56692240 +1 3.24901975 +1 -1.78811847 +1
O 0.90983071 +1 0.62532148 +1 -2.30787477 +1
Pb 1.85405379 +1 3.18241987 +1 1.39719373 +1
Pb -0.11869834 +1 0.95830483 +1 -3.86130159 +1
Pb 5.52411229 +1 6.26624835 +1 -3.74045009 +1
Pb 5.07233070 +1 4.79518675 +1 -0.76660559 +1
O 1.93167699 +1 2.92652678 +1 -3.47276739 +1
O 1.46214563 +1 2.66749541 +1 -0.42038053 +1
O 3.59339218 +1 1.06528695 +1 -4.58380821 +1
O 3.24864472 +1 0.65934621 +1 -1.46014288 +1
Pb 2.73000272 +1 -2.55869738 +1 1.15600728 +1
O 4.35541114 +1 -1.65085092 +1 1.20897897 +1
O 0.63828118 +1 -5.02884929 +1 2.33625366 +1
Pb 2.49763326 +1 -2.20448525 +1 -2.18170892 +1
O 4.55298475 +1 -1.69630245 +1 -2.04152837 +1
O 0.22252986 +1 -4.23337986 +1 -0.72282387 +1
Pb -0.61776229 +1 5.75435697 +1 -3.67850174 +1
Pb -0.47888559 +1 4.84006249 +1 -0.42502338 +1
Pb 5.45036527 +1 0.52807552 +1 -4.59828119 +1
Pb 5.04592317 +1 0.01664805 +1 -1.31349096 +1
O 1.94718148 +1 -1.44047455 +1 -3.84100952 +1
O 1.76809228 +1 -1.86263430 +1 -0.49102356 +1
O 3.44787045 +1 -3.83668060 +1 -2.43971627 +1
O 3.15721322 +1 -4.38407054 +1 0.80276299 +1
Pb -3.41350753 +1 3.01280107 +1 1.74031312 +1
O -1.63651777 +1 3.79093605 +1 1.82681290 +1
O -5.18953130 +1 0.49469462 +1 1.27539705 +1
Pb -2.69797409 +1 2.45551210 +1 -1.52327761 +1
O -0.90191678 +1 3.13715607 +1 -1.16922635 +1
O -4.75359565 +1 0.50765452 +1 -1.94720906 +1
O -3.51777098 +1 3.26398586 +1 -2.97901288 +1
O -3.96870330 +1 2.55324561 +1 0.02997671 +1
O -1.84427494 +1 1.57898510 +1 -3.66017614 +1
O -2.05408626 +1 0.70956231 +1 -1.02676325 +1
Pb -2.70702954 +1 -2.40596946 +1 1.47292980 +1
O -1.08487548 +1 -1.46576156 +1 1.63241317 +1
O -4.84870735 +1 -5.21402119 +1 2.93047822 +1
Pb -2.70050844 +1 -1.20616319 +1 -1.67177259 +1
O -0.79797754 +1 -1.37961372 +1 -1.22213631 +1
O -4.80514056 +1 -4.17984143 +1 0.12641668 +1
O -3.29897440 +1 -1.03865975 +1 -3.44239137 +1
O -3.68983013 +1 -1.83501761 +1 -0.18158065 +1
O -2.12488475 +1 -3.09043240 +1 -2.76684846 +1
O -2.33607224 +1 -4.26520238 +1 1.14899196 +1
Pb -0.24322669 +1 -0.05300219 +1 -6.88735255 +1
O 4.53732629 +1 3.93008047 +1 -5.24664419 +1
O 0.68816884 +1 1.09534778 +1 -5.59342266 +1
Pb 3.00098717 +1 1.90418418 +1 -8.79449080 +1
O 5.21571060 +1 4.36766379 +1 -8.42266494 +1
O 1.38155121 +1 0.79623384 +1 -8.92284352 +1
Pb 2.99888162 +1 2.80549975 +1 -5.13625232 +1
Pb 0.05920482 +1 0.99294887 +1 -10.27912154 +1
Pb 5.38221116 +1 5.48328187 +1 -10.04977126 +1
Pb 4.81519859 +1 5.12871887 +1 -6.75621864 +1
O 1.98788514 +1 3.29124171 +1 -10.00362159 +1
O 1.76773772 +1 3.14520263 +1 -6.58493425 +1
O 3.93912533 +1 1.82517620 +1 -10.66690565 +1
O 3.95000674 +1 2.19963918 +1 -7.38919597 +1
Pb 3.03213622 +1 -1.80731702 +1 -5.43799658 +1
O 4.78030479 +1 -1.16797616 +1 -5.58541231 +1
O 0.47829327 +1 -4.03952526 +1 -3.93151983 +1
Pb 2.50007928 +1 -2.35067580 +1 -8.66514551 +1
O 4.46327870 +1 -0.15757794 +1 -8.85167157 +1
O 1.67565122 +1 -4.05777923 +1 -8.14037232 +1
Pb -0.09871154 +1 5.50767208 +1 -9.56978923 +1
Pb 0.30409887 +1 4.37597426 +1 -6.41848232 +1
Pb 5.51615412 +1 0.95380388 +1 -10.96180171 +1
Pb 5.78569362 +1 -0.34251910 +1 -7.73430012 +1
O 2.21104363 +1 -1.59403150 +1 -10.38910704 +1
O 2.03336030 +1 -1.34088122 +1 -7.06550778 +1
O 4.40068764 +1 -2.70970831 +1 -8.43397149 +1
O 3.10438277 +1 -3.73844204 +1 -5.63056081 +1
Pb -2.68340483 +1 3.04341650 +1 -4.84605326 +1
O -0.90762836 +1 3.98263653 +1 -4.76239780 +1
O -4.53859486 +1 0.73388942 +1 -5.26753026 +1
Pb -2.67268696 +1 2.06881409 +1 -8.32293275 +1
O -0.59286517 +1 4.31600005 +1 -8.08001973 +1
O -4.14786403 +1 0.77165049 +1 -8.60222889 +1
O -3.48179824 +1 3.32414937 +1 -9.59035733 +1
O -3.70509778 +1 3.18215402 +1 -6.21600587 +1
O -1.51609841 +1 1.89965886 +1 -10.12966275 +1
O -1.56155626 +1 1.86258196 +1 -6.96618582 +1
Pb -2.26140014 +1 -2.08585178 +1 -4.81281713 +1
O -0.80747811 +1 -0.76306439 +1 -5.09089885 +1
O -4.98843883 +1 -3.79146065 +1 -3.26358492 +1
Pb -2.98931129 +1 -2.45810638 +1 -8.40432511 +1
O -0.84816956 +1 -0.32853934 +1 -8.48156310 +1
O -3.80740118 +1 -4.06738687 +1 -7.68024739 +1
O -3.25866618 +1 -1.61840874 +1 -10.10457128 +1
O -3.49494440 +1 -1.31653500 +1 -6.88683641 +1
O -1.07382637 +1 -2.69599216 +1 -8.18145854 +1
O -2.25736201 +1 -3.48214650 +1 -5.77659431 +1
Tv 0.85299450 +1 0.77724523 +1 -12.93530589 +1
Tv 0.10095201 +1 9.90630951 +1 -1.36123652 +1
Tv 10.95738698 +1 0.01108959 +1 -0.91880741 +1