SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:03:35 2021
No. of days remaining = 365
Empirical Formula: O32 Rb24 P8 = 64 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium phosphate (Rb3PO4) (ICSD 161677)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3816.35602 KCAL/MOL = -15967.63358 KJ/MOL
H.o.F. per unit cell = -477.04450 KCAL, for 8 unit cells, unit cell = O4 Rb3 P1
TOTAL ENERGY = -11083.59021 EV
ELECTRONIC ENERGY = -14236301.90498 EV
CORE-CORE REPULSION = 14225218.31477 EV
VOLUME OF UNIT CELL = 928.701 CUBIC ANGSTROMS
DENSITY = 2.513 GRAMS/CC
A = 8.047 ANGSTROMS
B = 8.808 ANGSTROMS
C = 13.110 ANGSTROMS
ALPHA = 90.900 DEGREES
BETA = 89.041 DEGREES
GAMMA = 88.856 DEGREES
VOLUME OF CLUSTER = 1857.40238 ANGSTROMS**3 = 1118.553 CM**3/MOLE
GRADIENT NORM = 4.56441 = 0.57055 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 7.641575 EV
HOMO LUMO ENERGIES (EV) = -7.642 -3.191
MOLECULAR WEIGHT = 2810.9981
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.07 GPa
Tv( 66) Pressure: -0.03 GPa
Tv( 67) Pressure: 0.15 GPa
SCF CALCULATIONS = 8
WALL-CLOCK TIME = 1 MINUTE AND 15.383 SECONDS
COMPUTATION TIME = 1 MINUTE AND 14.055 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium phosphate (Rb3PO4) (ICSD 161677)
Rb -0.74707326 +1 -1.29286910 +1 -0.76753895 +1
Rb 7.46226987 +1 0.49234975 +1 0.26690648 +1
Rb 5.24231621 +1 -2.37859505 +1 -2.49714700 +1
Rb -3.23661521 +1 -4.27366462 +1 -3.29289668 +1
Rb 2.77151422 +1 -3.59149617 +1 1.04376477 +1
Rb -0.91059609 +1 -3.13216691 +1 -6.94538787 +1
Rb 1.56022371 +1 -0.29139233 +1 -4.23668324 +1
Rb 5.20783134 +1 -0.77641926 +1 3.67078661 +1
Rb 0.70500602 +1 -0.09219962 +1 3.53053312 +1
Rb -5.40208720 +1 -0.84083054 +1 -0.94362505 +1
Rb 1.44923937 +1 -5.08336616 +1 -3.24701903 +1
Rb 7.39218568 +1 -4.13216692 +1 1.32221431 +1
P -2.02170473 +1 -3.97375470 +1 0.20817666 +1
P 3.43104937 +1 -6.76629895 +1 3.00358238 +1
P 3.98859037 +1 -0.82876880 +1 -0.02910940 +1
P -1.25882723 +1 1.89671037 +1 -2.92419476 +1
O 4.10485546 +1 -8.15465172 +1 2.96798163 +1
O -0.93789769 +1 -3.46081519 +1 1.19192804 +1
O -2.00534068 +1 3.24603527 +1 -3.02671182 +1
O 2.88265214 +1 -1.40603799 +1 -0.94167371 +1
O 2.17348000 +1 -6.65588598 +1 2.10449271 +1
O -3.07494660 +1 -2.91409230 +1 -0.18480464 +1
O 0.04306794 +1 1.96529971 +1 -2.08157819 +1
O 5.08148404 +1 -1.85045319 +1 0.36731870 +1
O -1.30129922 +1 -4.40244755 +1 -1.09492377 +1
O 2.95900897 +1 -6.50800786 +1 4.45732182 +1
O 4.70443651 +1 0.29963467 +1 -0.81828328 +1
O -2.20177384 +1 0.88855997 +1 -2.22553235 +1
O 3.34233943 +1 -0.37009370 +1 1.30247026 +1
O -0.84084392 +1 1.47579002 +1 -4.35398417 +1
O -2.81028381 +1 -5.11652228 +1 0.89541524 +1
O 4.44647331 +1 -5.73252624 +1 2.46514073 +1
Rb 0.41547155 +1 5.99205989 +1 2.88829185 +1
Rb 8.11398807 +1 7.81689383 +1 3.20080666 +1
Rb 6.17659769 +1 4.80728560 +1 0.59280057 +1
Rb -1.79596167 +1 3.26239779 +1 -0.17527744 +1
Rb 3.82044752 +1 3.44438961 +1 4.17844367 +1
Rb 0.59749928 +1 4.21442766 +1 -3.82123622 +1
Rb 2.44911344 +1 7.10042758 +1 -0.57145053 +1
Rb 5.81091485 +1 6.64395336 +1 6.65949880 +1
Rb 1.27355264 +1 7.86905664 +1 6.97557184 +1
Rb -4.21333537 +1 6.60481594 +1 2.23580905 +1
Rb 2.58773358 +1 1.89006267 +1 -0.06417895 +1
Rb 8.38863244 +1 3.18788669 +1 4.32952825 +1
P -0.79441065 +1 3.07990750 +1 3.42104565 +1
P 4.52902447 +1 0.64279677 +1 6.43636252 +1
P 4.46223720 +1 6.27105291 +1 2.88440717 +1
P -0.39840475 +1 8.53712836 +1 0.32136769 +1
O 5.30671776 +1 -0.67994741 +1 6.60462127 +1
O 0.09672696 +1 3.28446515 +1 4.73702805 +1
O -1.59687073 +1 9.50364455 +1 0.46934814 +1
O 3.59973882 +1 5.35550037 +1 1.97779848 +1
O 3.26416512 +1 0.53233353 +1 5.54567166 +1
O -1.90427464 +1 4.01533320 +1 3.23634411 +1
O 0.68250514 +1 8.87070155 +1 1.37387308 +1
O 5.72453182 +1 5.56386718 +1 3.43933811 +1
O -0.07253172 +1 2.50622914 +1 2.28768607 +1
O 4.03227746 +1 1.09868016 +1 7.82748899 +1
O 4.95373891 +1 7.45872159 +1 2.02311183 +1
O -0.84596400 +1 7.07459958 +1 0.56132953 +1
O 3.59710958 +1 6.68270106 +1 4.10152318 +1
O 0.19041470 +1 8.69745324 +1 -1.11217905 +1
O -0.97786052 +1 2.15887783 +1 4.72329233 +1
O 5.47769378 +1 1.65406767 +1 5.75093296 +1
Tv 1.90596920 +1 14.54672845 +1 6.61424089 +1
Tv -4.75414904 +1 -2.37594190 +1 7.02326603 +1
Tv -10.76254764 +1 4.40531621 +1 -6.05319780 +1