SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 09:28:20 2021
No. of days remaining = 364
Empirical Formula: O32 Cs24 P8 = 64 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium phosphate (Cs3PO4) (ICSD 161678)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3800.89197 KCAL/MOL = -15902.93201 KJ/MOL
H.o.F. per unit cell = -475.11150 KCAL, for 8 unit cells, unit cell = O4 Cs3 P1
TOTAL ENERGY = -11078.85172 EV
ELECTRONIC ENERGY = -14300404.36352 EV
CORE-CORE REPULSION = 14289325.51180 EV
VOLUME OF UNIT CELL = 770.149 CUBIC ANGSTROMS
DENSITY = 4.258 GRAMS/CC
A = 6.923 ANGSTROMS
B = 8.437 ANGSTROMS
C = 13.191 ANGSTROMS
ALPHA = 91.573 DEGREES
BETA = 89.650 DEGREES
GAMMA = 90.552 DEGREES
VOLUME OF CLUSTER = 1540.29750 ANGSTROMS**3 = 927.588 CM**3/MOLE
GRADIENT NORM = 4.51432 = 0.56429 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 8.284138 EV
HOMO LUMO ENERGIES (EV) = -8.284 -2.169
MOLECULAR WEIGHT = 3949.5005
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.05 GPa
Tv( 66) Pressure: 0.07 GPa
Tv( 67) Pressure: 0.11 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 2 MINUTES AND 47.242 SECONDS
COMPUTATION TIME = 2 MINUTES AND 45.789 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium phosphate (Cs3PO4) (ICSD 161678)
Cs -0.52831465 +1 -0.75067341 +1 -0.43449085 +1
Cs 7.54336754 +1 0.59716566 +1 0.43838576 +1
Cs 5.17132868 +1 -1.63904676 +1 -2.12752519 +1
Cs -2.88127057 +1 -2.89189022 +1 -3.17213869 +1
Cs 2.79702803 +1 -2.85221525 +1 1.15995095 +1
Cs -0.55224822 +1 -1.75491647 +1 -6.49477750 +1
Cs 1.77513772 +1 0.43877019 +1 -3.73523037 +1
Cs 5.17688877 +1 -0.59703106 +1 3.66566224 +1
Cs 0.88310173 +1 0.12287519 +1 3.68083679 +1
Cs -4.99172094 +1 0.02476354 +1 -0.90227628 +1
Cs 1.58686118 +1 -3.80145648 +1 -2.78203897 +1
Cs 7.35682035 +1 -3.54863549 +1 1.48958951 +1
P -1.75702584 +1 -3.33839189 +1 0.41047437 +1
P 3.62663409 +1 -5.69641674 +1 3.51289993 +1
P 3.92489276 +1 -0.22573779 +1 0.28341165 +1
P -1.21488240 +1 2.13366531 +1 -2.92493555 +1
O 4.45005161 +1 -7.00950169 +1 3.59734438 +1
O -0.62954660 +1 -2.84344953 +1 1.35886424 +1
O -2.11846235 +1 3.38211877 +1 -3.13228719 +1
O 2.85715225 +1 -0.71091269 +1 -0.72697423 +1
O 2.36561174 +1 -5.77148873 +1 2.61625172 +1
O -2.79214370 +1 -2.24096831 +1 0.07078446 +1
O 0.00059685 +1 2.35423514 +1 -1.98060153 +1
O 4.98953217 +1 -1.28642175 +1 0.64117116 +1
O -1.16042836 +1 -3.79667887 +1 -0.94021720 +1
O 3.11222957 +1 -5.34431219 +1 4.92831098 +1
O 4.72058707 +1 0.94842100 +1 -0.33298613 +1
O -2.03712855 +1 0.98874197 +1 -2.29022921 +1
O 3.21417643 +1 0.14922792 +1 1.60876715 +1
O -0.65722710 +1 1.73944914 +1 -4.30880191 +1
O -2.52408604 +1 -4.48709951 +1 1.10544261 +1
O 4.50395444 +1 -4.58348712 +1 2.89379291 +1
Cs 0.71547329 +1 5.73546173 +1 2.42241662 +1
Cs 8.49650675 +1 6.87591137 +1 3.27861955 +1
Cs 6.18540650 +1 4.50158757 +1 0.77380738 +1
Cs -2.02311971 +1 3.36059930 +1 -0.48177026 +1
Cs 3.87993231 +1 3.31123659 +1 4.12336036 +1
Cs 0.35561580 +1 4.49972651 +1 -3.66344830 +1
Cs 2.93219893 +1 6.74870539 +1 -0.81875647 +1
Cs 6.21178844 +1 5.69447296 +1 6.58197127 +1
Cs 1.81771258 +1 6.68559386 +1 6.42541727 +1
Cs -3.94889920 +1 6.35749478 +1 1.98208301 +1
Cs 2.48644775 +1 2.24648156 +1 0.18140017 +1
Cs 8.32394921 +1 2.69729599 +1 4.31073433 +1
P -0.54530759 +1 2.49122548 +1 3.66915005 +1
P 4.70399320 +1 0.51250622 +1 6.39871067 +1
P 4.84098591 +1 5.83276204 +1 2.96569809 +1
P -0.16133539 +1 7.96132399 +1 -0.12054719 +1
O 5.50708227 +1 -0.80938192 +1 6.49321079 +1
O 0.63675282 +1 3.11785114 +1 4.26164685 +1
O -1.04050520 +1 9.23060407 +1 -0.24315642 +1
O 3.78302862 +1 5.16674783 +1 2.03975692 +1
O 3.43190060 +1 0.44992057 +1 5.51738446 +1
O -1.32356525 +1 3.46406878 +1 2.65189135 +1
O 1.02144845 +1 8.23143833 +1 0.83540153 +1
O 5.98509758 +1 4.91726222 +1 3.47092798 +1
O -0.47881102 +1 2.30381322 +1 2.07593165 +1
O 4.20886923 +1 0.89146277 +1 7.81060519 +1
O 5.53003582 +1 6.96514914 +1 2.17206255 +1
O -0.97594982 +1 6.78821641 +1 0.47621554 +1
O 4.12367613 +1 6.32193868 +1 4.24087095 +1
O 0.41172787 +1 7.59434744 +1 -1.51149188 +1
O -1.46426339 +1 1.59041390 +1 4.36091658 +1
O 5.60689629 +1 1.59069764 +1 5.76099018 +1
Tv 1.99336160 +1 12.44261405 +1 5.73610511 +1
Tv -4.62585491 +1 -2.40723762 +1 6.63296644 +1
Tv -10.66557573 +1 4.66018329 +1 -6.20760541 +1