SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 04:58:09 2021
No. of days remaining = 364
Empirical Formula: O16 Tl12 P4 = 32 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Trithallium(i) phosphate (Tl3PO4)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1200.48077 KCAL/MOL = -5022.81155 KJ/MOL
H.o.F. per unit cell = -300.12019 KCAL, for 4 unit cells, unit cell = O4 Tl3 P1
TOTAL ENERGY = -6158.23854 EV
ELECTRONIC ENERGY = -14686223.00787 EV
CORE-CORE REPULSION = 14680064.76933 EV
VOLUME OF UNIT CELL = 294.684 CUBIC ANGSTROMS
DENSITY = 7.980 GRAMS/CC
A = 6.238 ANGSTROMS
B = 7.384 ANGSTROMS
C = 7.385 ANGSTROMS
ALPHA = 119.973 DEGREES
BETA = 90.340 DEGREES
GAMMA = 89.834 DEGREES
VOLUME OF CLUSTER = 589.36750 ANGSTROMS**3 = 354.925 CM**3/MOLE
GRADIENT NORM = 4.81935 = 0.85195 PER ATOM
NO. OF FILLED LEVELS = 76
IONIZATION POTENTIAL = 8.177564 EV
HOMO LUMO ENERGIES (EV) = -8.178 -0.450
MOLECULAR WEIGHT = 2832.3254
Pressure required to constrain translation vectors
Tv( 33) Pressure: -0.09 GPa
Tv( 34) Pressure: -0.02 GPa
Tv( 35) Pressure: -0.01 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 6 MINUTES AND 51.293 SECONDS
COMPUTATION TIME = 6 MINUTES AND 36.432 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Trithallium(i) phosphate (Tl3PO4)
Tl -0.71092495 +1 0.04433678 +1 -0.11598062 +1
P 1.48686890 +1 -2.92724363 +1 -0.21064409 +1
O 2.84574653 +1 -1.99658454 +1 -0.21452454 +1
O 1.19427359 +1 -3.23783488 +1 1.25258186 +1
O 0.41257944 +1 -2.06839583 +1 -0.86671123 +1
O 1.83016651 +1 -4.17137248 +1 -1.02140640 +1
Tl 0.16126776 +1 -1.24097240 +1 -3.22764868 +1
Tl -4.35415806 +1 -0.17330637 +1 1.12843923 +1
Tl 3.83408019 +1 -1.15515938 +1 -2.22000939 +1
Tl 0.69426133 +1 3.52832467 +1 -5.28095539 +1
O -1.84496503 +1 -0.59509688 +1 -2.11414931 +1
O 1.55525857 +1 1.87839182 +1 -3.60737272 +1
O -4.22994786 +1 -0.74252044 +1 -1.30208763 +1
O 2.30988827 +1 0.69825015 +1 -1.48532409 +1
Tl -1.80941958 +1 1.62177172 +1 -3.00916580 +1
P -3.20475620 +1 -1.52827084 +1 -2.10998190 +1
Tl 4.39553787 +1 3.56190190 +1 -0.08488307 +1
P 6.62491717 +1 0.61146377 +1 -0.18216010 +1
O 7.98785883 +1 1.53707185 +1 -0.16304419 +1
O 6.32745671 +1 0.30000378 +1 1.27994483 +1
O 5.55555792 +1 1.47425521 +1 -0.84085369 +1
O 6.96820488 +1 -0.63159957 +1 -0.99504922 +1
Tl 5.30938494 +1 2.30894562 +1 -3.19975664 +1
Tl 0.79498194 +1 3.36561450 +1 1.12168119 +1
Tl 8.99811716 +1 2.38059445 +1 -2.15124191 +1
Tl 5.84095097 +1 7.04310606 +1 -5.18988645 +1
O 3.28861023 +1 2.94967897 +1 -2.11008239 +1
O 6.68678398 +1 5.38381343 +1 -3.49795289 +1
O 0.89495821 +1 2.79919753 +1 -1.32813401 +1
O 7.47477881 +1 4.22395271 +1 -1.37856128 +1
Tl 3.34964693 +1 5.17453471 +1 -2.98140979 +1
P 1.92587156 +1 2.02120010 +1 -2.13680106 +1
Tv 10.27991955 +1 7.06851297 +1 0.07668175 +1
Tv -1.87955150 +1 2.69945446 +1 6.61113931 +1
Tv 4.14266264 +1 -6.09718608 +1 -0.45377522 +1