SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 08:38:42 2021
No. of days remaining = 364
Empirical Formula: O56 Ca16 P16 = 88 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Calcium phosphate (Ca2P2O7) (ICSD 22225)
h=-798 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6296.21689 KCAL/MOL = -26343.37148 KJ/MOL
H.o.F. per unit cell = -787.02711 KCAL, for 8 unit cells, unit cell = O7 Ca2 P2
TOTAL ENERGY = -19854.78237 EV
ELECTRONIC ENERGY = -56513315.52461 EV
CORE-CORE REPULSION = 56493460.74224 EV
VOLUME OF UNIT CELL = 519.189 CUBIC ANGSTROMS
DENSITY = 3.251 GRAMS/CC
A = 5.198 ANGSTROMS
B = 8.002 ANGSTROMS
C = 12.484 ANGSTROMS
ALPHA = 90.031 DEGREES
BETA = 89.279 DEGREES
GAMMA = 90.338 DEGREES
VOLUME OF CLUSTER = 1038.37775 ANGSTROMS**3 = 625.325 CM**3/MOLE
GRADIENT NORM = 12.44409 = 1.32654 PER ATOM
NO. OF FILLED LEVELS = 224
IONIZATION POTENTIAL = 5.912750 EV
HOMO LUMO ENERGIES (EV) = -5.913 0.340
MOLECULAR WEIGHT = 2032.8266
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.34 GPa
Tv( 90) Pressure: 0.11 GPa
Tv( 91) Pressure: -0.04 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 15 MINUTES AND 1.301 SECONDS
COMPUTATION TIME = 14 MINUTES AND 54.019 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Calcium phosphate (Ca2P2O7) (ICSD 22225)
h=-798 hr=guess
Ca 0.34298215 +1 -0.29783618 +1 0.04551587 +1
Ca -3.35664002 +1 0.78757876 +1 -0.49691896 +1
Ca -3.99919158 +1 -4.00691730 +1 4.28970149 +1
Ca -0.04913654 +1 -5.01457786 +1 4.84883091 +1
Ca 1.92868614 +1 1.03702888 +1 -3.35713306 +1
Ca -2.42321162 +1 -0.79497648 +1 2.86942078 +1
Ca 3.54305303 +1 3.60631981 +1 -1.55963725 +1
Ca -1.06343047 +1 -3.58547281 +1 1.33865008 +1
P -4.25491819 +1 -0.46113867 +1 5.59617847 +1
P 0.38083686 +1 3.10522409 +1 -1.50003034 +1
P 0.62055876 +1 -1.61833325 +1 3.24124851 +1
P 5.11331218 +1 1.51398063 +1 -3.37267956 +1
P 1.81312727 +1 -5.12063394 +1 2.06447236 +1
P -2.27286956 +1 -6.15122808 +1 2.52773127 +1
P 2.71542351 +1 -1.66858716 +1 -2.00593282 +1
P -1.14294984 +1 -0.19197379 +1 -2.94150655 +1
O -5.57226620 +1 -1.27775257 +1 5.52744336 +1
O -0.95390449 +1 3.79898905 +1 -1.98425326 +1
O 1.94201608 +1 -0.94898881 +1 2.64177895 +1
O -1.51378643 +1 1.29181904 +1 -3.34971447 +1
O -3.07857495 +1 -1.13818169 +1 4.87967201 +1
O 1.36733470 +1 1.89361839 +1 -5.28125019 +1
O -0.33923903 +1 -2.85596901 +1 -0.56834288 +1
O 4.21062687 +1 2.78901986 +1 0.34766468 +1
O -3.24200285 +1 -2.78887072 +1 2.36287692 +1
O 1.41789232 +1 3.05841428 +1 -2.69190295 +1
O -0.31447264 +1 -1.57611077 +1 1.96225370 +1
O 4.10773125 +1 1.53367050 +1 -2.16137262 +1
O -4.17381650 +1 -1.17719144 +1 0.83462812 +1
O -0.06303427 +1 1.70626741 +1 -1.21485942 +1
O 0.96920021 +1 -3.02116008 +1 3.55427450 +1
O -3.55239892 +1 -5.92065395 +1 5.72308155 +1
O 1.89396233 +1 -5.27181545 +1 3.59538335 +1
O -2.05710407 +1 -5.96764764 +1 1.00984534 +1
O 2.68759405 +1 -1.72737781 +1 -3.54311404 +1
O -1.39857837 +1 -0.35982914 +1 -1.42171456 +1
O -5.56071752 +1 -3.79049634 +1 5.88574641 +1
O -1.46902395 +1 -4.97346400 +1 3.15070449 +1
O 1.97833299 +1 -0.39179337 +1 -1.55139477 +1
O -2.10328784 +1 0.76255944 +1 1.34288222 +1
O 0.43279234 +1 -5.14943917 +1 1.42805759 +1
O -3.69265145 +1 -5.95786277 +1 3.04894911 +1
O -4.02569981 +1 0.77450952 +1 3.40218175 +1
O 0.15913204 +1 1.67862306 +1 1.42089111 +1
Ca 0.59720123 +1 -2.38871244 +1 -4.64514446 +1
Ca -3.38418594 +1 -1.15348898 +1 -5.22766347 +1
Ca -3.90128812 +1 -6.00951228 +1 -0.41378484 +1
Ca 0.05760423 +1 -7.06434325 +1 0.10013808 +1
Ca 2.06314843 +1 -1.09577991 +1 -8.01774257 +1
Ca -2.39525121 +1 -2.73810092 +1 -1.73580166 +1
Ca 3.73627462 +1 1.51142470 +1 -6.35729654 +1
Ca -0.83483852 +1 -5.58076318 +1 -3.46105196 +1
P -4.13046176 +1 -2.66692282 +1 1.05060356 +1
P 0.52446102 +1 1.10871434 +1 -6.31884464 +1
P 0.67109561 +1 -3.67204214 +1 -1.43151600 +1
P 5.25798288 +1 -0.65554250 +1 -8.09371324 +1
P 1.99010190 +1 -7.21931223 +1 -2.74062933 +1
P -2.14775924 +1 -8.11724030 +1 -2.25524404 +1
P 2.90517580 +1 -3.81981110 +1 -6.72316181 +1
P -1.00382066 +1 -2.31191532 +1 -7.54467433 +1
O -5.59604531 +1 -3.17456608 +1 1.30900372 +1
O -0.79646279 +1 1.82546408 +1 -6.80614286 +1
O 2.10148134 +1 -3.01236889 +1 -1.41546160 +1
O -1.38280081 +1 -0.82828409 +1 -7.95840020 +1
O -3.28533445 +1 -3.53160717 +1 0.07902009 +1
O 1.48471276 +1 -0.35125820 +1 -9.95959703 +1
O 0.05732319 +1 -4.95226944 +1 -5.31289878 +1
O 4.24491536 +1 0.73092569 +1 -4.40243061 +1
O -3.52681820 +1 -4.40363081 +1 -2.49405379 +1
O 1.55879101 +1 1.03800916 +1 -7.51833811 +1
O -0.07470031 +1 -3.60864955 +1 -2.82238533 +1
O 4.19733963 +1 -0.62244068 +1 -6.90000597 +1
O -4.42919402 +1 -3.37401415 +1 -4.75133747 +1
O 0.14754379 +1 -0.31304841 +1 -6.04875782 +1
O 0.86519388 +1 -5.11233764 +1 -1.11490066 +1
O -3.37449227 +1 -8.02638633 +1 0.88739674 +1
O 2.09248039 +1 -7.19137968 +1 -1.22845051 +1
O -1.96614000 +1 -7.97832066 +1 -3.77508298 +1
O 3.30105011 +1 -3.42788444 +1 -8.11618759 +1
O -1.23091614 +1 -2.43069865 +1 -6.03401931 +1
O -5.46386587 +1 -5.89090035 +1 1.13219023 +1
O -1.31237188 +1 -6.94433625 +1 -1.67047956 +1
O 2.25014372 +1 -2.57513532 +1 -6.11895750 +1
O -1.99104344 +1 -1.35187124 +1 -3.54441111 +1
O 0.63926675 +1 -7.19522554 +1 -3.42680992 +1
O -3.55588514 +1 -7.93491382 +1 -1.70197359 +1
O -3.88514550 +1 -1.14380816 +1 -1.74349571 +1
O 0.27700853 +1 -0.41311919 +1 -3.43770481 +1
Tv 0.25006515 +1 -4.23786596 +1 -9.48992389 +1
Tv -7.97718154 +1 0.49720735 +1 -0.38053033 +1
Tv -0.94041789 +1 -11.43837113 +1 4.91119050 +1