SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 08:31:29 2021
No. of days remaining = 364
Empirical Formula: O48 Pb12 Ca24 = 84 atoms
MERS=(3,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Calcium plumbate (Ca2PbO4) (ICSD 36629)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3838.41556 KCAL/MOL = -16059.93071 KJ/MOL
H.o.F. per unit cell = -319.86796 KCAL, for 12 unit cells, unit cell = O4 Pb1 Ca2
TOTAL ENERGY = -15862.74730 EV
ELECTRONIC ENERGY = -41389719.03423 EV
CORE-CORE REPULSION = 41373856.28693 EV
VOLUME OF UNIT CELL = 194.238 CUBIC ANGSTROMS
DENSITY = 6.008 GRAMS/CC
A = 3.577 ANGSTROMS
B = 9.547 ANGSTROMS
C = 5.788 ANGSTROMS
ALPHA = 90.570 DEGREES
BETA = 89.955 DEGREES
GAMMA = 100.700 DEGREES
VOLUME OF CLUSTER = 1165.43004 ANGSTROMS**3 = 701.838 CM**3/MOLE
GRADIENT NORM = 4.72777 = 0.51584 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 6.131808 EV
HOMO LUMO ENERGIES (EV) = -6.132 -0.682
MOLECULAR WEIGHT = 4216.2912
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.07 GPa
Tv( 86) Pressure: 0.04 GPa
Tv( 87) Pressure: 0.03 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 1 MINUTE AND 40.713 SECONDS
COMPUTATION TIME = 1 MINUTE AND 39.871 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Calcium plumbate (Ca2PbO4) (ICSD 36629)
Pb 0.34515541 +1 -0.48783039 +1 -0.24291330 +1
Pb -6.00409354 +1 0.52963510 +1 0.59609075 +1
Ca -5.04871594 +1 -2.61287929 +1 2.01728253 +1
Ca 0.05970723 +1 -0.25398352 +1 -3.78819791 +1
Ca -2.88323679 +1 0.17202878 +1 -1.72017130 +1
Ca -2.16261546 +1 -3.19277659 +1 -0.04832547 +1
O -0.20568240 +1 0.37417729 +1 1.47060380 +1
O -4.82777169 +1 -0.43286201 +1 1.70701427 +1
O -6.34623635 +1 1.88915206 +1 -0.66294675 +1
O -0.90428987 +1 3.31924306 +1 0.25405619 +1
O -7.83325150 +1 0.00337473 +1 0.84158566 +1
O 2.29199069 +1 -0.13742641 +1 -0.31207595 +1
O -1.83940996 +1 -1.74633581 +1 1.43357690 +1
O -3.17434603 +1 1.09730728 +1 0.04146619 +1
Pb 0.06787570 +1 2.52781514 +1 1.74893280 +1
Pb -5.90810599 +1 3.41231031 +1 2.55882002 +1
Ca -5.39137187 +1 0.35920659 +1 3.99125437 +1
Ca -0.36989464 +1 2.61146778 +1 -1.76080812 +1
Ca -3.20213919 +1 3.10787901 +1 0.24269403 +1
Ca -2.65073620 +1 0.09734142 +1 1.77423354 +1
O 0.70643435 +1 4.38319387 +1 5.13221395 +1
O -5.05858712 +1 2.70983955 +1 4.13946273 +1
O -6.81903814 +1 4.20469501 +1 1.09882967 +1
O 0.49233093 +1 4.75022512 +1 2.05821221 +1
O -6.57174845 +1 1.51023861 +1 2.46214583 +1
O 1.96307491 +1 2.44859351 +1 1.59387204 +1
O -0.80287988 +1 2.32301646 +1 3.39436883 +1
O -3.98184130 +1 3.91363261 +1 2.04169604 +1
Pb -0.23656361 +1 5.37934307 +1 3.82461256 +1
Pb -6.22911919 +1 6.30244104 +1 4.59954541 +1
Ca -5.54767098 +1 3.11588900 +1 6.22007116 +1
Ca -0.52835719 +1 5.57119594 +1 0.34674622 +1
Ca -3.44057167 +1 5.99347971 +1 2.37694917 +1
Ca -2.87810730 +1 2.93564320 +1 3.89399975 +1
O -0.88131696 +1 6.40568719 +1 5.98936826 +1
O -5.27450986 +1 5.45141951 +1 5.99861229 +1
O -7.57714930 +1 7.49307807 +1 5.14026124 +1
O -1.57708587 +1 9.10392801 +1 4.52306926 +1
O -7.20250712 +1 4.88677764 +1 3.62775972 +1
O 0.37926552 +1 7.16078702 +1 3.48539981 +1
O -2.15703403 +1 5.12393289 +1 3.93253578 +1
O -4.90507367 +1 7.27887293 +1 3.52090114 +1
Pb 3.02884762 +1 -3.05601412 +1 3.94194990 +1
Pb -1.95531994 +1 -3.61707115 +1 3.41292836 +1
Ca -2.35975949 +1 -5.44645529 +1 6.19653877 +1
Ca 3.78010060 +1 -4.26444393 +1 -0.72787052 +1
Ca 0.90949072 +1 -3.74679286 +1 1.20916424 +1
Ca 0.59234982 +1 -5.85270696 +1 4.02860077 +1
O 3.62505180 +1 -1.99446634 +1 5.56306927 +1
O -0.83287480 +1 -1.46894099 +1 4.80806980 +1
O -3.17681764 +1 0.51218963 +1 3.91478243 +1
O 1.87536756 +1 -2.24709330 +1 2.55659578 +1
O -3.52657947 +1 -4.36476774 +1 4.61945232 +1
O 4.46963653 +1 -2.43472540 +1 2.90877093 +1
O 2.05880178 +1 -4.30698859 +1 4.93544457 +1
O -0.90476925 +1 -2.27715103 +1 2.30740656 +1
Pb 2.67972651 +1 -0.29932693 +1 5.94371829 +1
Pb -2.26005352 +1 -0.34380270 +1 5.37087143 +1
Ca -2.69032346 +1 -2.47339020 +1 8.30161021 +1
Ca 3.51676819 +1 -1.21368052 +1 1.15001481 +1
Ca 0.42017329 +1 -0.76157636 +1 3.20413256 +1
Ca 0.15914515 +1 -2.87827970 +1 6.11805996 +1
O 3.60745289 +1 0.69184255 +1 7.32394560 +1
O -1.74547075 +1 1.33610275 +1 8.99092012 +1
O -3.11348410 +1 3.30709151 +1 6.06823038 +1
O 1.56579171 +1 0.55852228 +1 4.59696909 +1
O -3.56001586 +1 -1.29287565 +1 6.42092629 +1
O 4.18701060 +1 0.60213593 +1 4.75854362 +1
O 1.35741782 +1 -1.28942612 +1 7.15092258 +1
O -1.23811387 +1 0.96034819 +1 6.40874743 +1
Pb 2.60894513 +1 2.35450360 +1 8.12864614 +1
Pb -2.56390037 +1 2.37343889 +1 7.61622297 +1
Ca -2.93907934 +1 0.17064991 +1 10.42061831 +1
Ca 3.19775289 +1 1.67460980 +1 3.22565221 +1
Ca 0.27002368 +1 2.18733457 +1 5.32855125 +1
Ca -0.10761879 +1 0.04749514 +1 8.23814029 +1
O 3.64434376 +1 1.70930451 +1 9.73711939 +1
O -1.75481118 +1 4.38539518 +1 11.06022622 +1
O -4.17122596 +1 5.01121320 +1 8.24359643 +1
O 1.37180220 +1 3.23270637 +1 6.97925848 +1
O -4.53774152 +1 1.97633629 +1 7.95861150 +1
O 4.00081700 +1 3.35570101 +1 7.08596726 +1
O 1.13036675 +1 1.51731606 +1 9.24020551 +1
O -1.44390582 +1 3.86158183 +1 8.48746460 +1
Tv -0.88171472 +1 8.74379053 +1 6.16018410 +1
Tv 8.28495946 +1 1.76271395 +1 -4.40445691 +1
Tv 5.57536420 +1 -5.45364603 +1 8.55469690 +1