SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:53:21 2021
No. of days remaining = 365
Empirical Formula: Nb12 Cl36 K8 = 56 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium niobium chloride ((Nb6Cl12)Cl2 (KCl)4) (ICSD 41118)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2035.94254 KCAL/MOL = -8518.38360 KJ/MOL
H.o.F. per unit cell = -508.98564 KCAL, for 4 unit cells, unit cell = Nb3 Cl9 K2
TOTAL ENERGY = -11363.16895 EV
ELECTRONIC ENERGY = -32120894.04608 EV
CORE-CORE REPULSION = 32109530.87713 EV
VOLUME OF UNIT CELL = 1278.427 CUBIC ANGSTROMS
DENSITY = 3.512 GRAMS/CC
A = 7.907 ANGSTROMS
B = 16.454 ANGSTROMS
C = 10.941 ANGSTROMS
ALPHA = 84.340 DEGREES
BETA = 115.224 DEGREES
GAMMA = 95.968 DEGREES
GRADIENT NORM = 10.66546 = 1.42523 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 6.948420 EV
HOMO LUMO ENERGIES (EV) = -6.948 -1.933
MOLECULAR WEIGHT = 2703.9712
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.02 GPa
Tv( 58) Pressure: 0.27 GPa
Tv( 59) Pressure: 0.29 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 31 MINUTES AND 35.441 SECONDS
COMPUTATION TIME = 31 MINUTES AND 2.842 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium niobium chloride ((Nb6Cl12)Cl2 (KCl)4) (ICSD 41118)
Nb 0.44403305 +1 -0.08702838 +1 -0.15698053 +1
Nb -4.12158938 +1 0.55554519 +1 0.60944604 +1
Nb -4.15059962 +1 -9.31064425 +1 -0.59186175 +1
Nb -8.73149279 +1 -8.64547118 +1 0.20477300 +1
Nb -1.08468131 +1 2.17832020 +1 0.93436227 +1
Nb -1.90864110 +1 0.96637764 +1 -1.70749939 +1
Nb -2.59534065 +1 -1.71180581 +1 -0.48793661 +1
Nb -1.76894159 +1 -0.50057874 +1 2.15728425 +1
Nb -5.66197158 +1 -7.03302569 +1 0.49821695 +1
Nb -6.51342956 +1 -8.26797216 +1 -2.12637260 +1
Nb -7.22143404 +1 -10.92706442 +1 -0.88500141 +1
Nb -6.36786835 +1 -9.69380959 +1 1.73642321 +1
Cl -0.84504280 +1 1.52798631 +1 3.48165703 +1
Cl -2.83667409 +1 -1.06024046 +1 -3.03261503 +1
Cl -5.40639253 +1 -7.67232062 +1 3.04476458 +1
Cl -7.46744487 +1 -10.29809285 +1 -3.43431553 +1
Cl -2.25203199 +1 3.47079982 +1 -1.00682411 +1
Cl -1.43546403 +1 -3.01129939 +1 1.43955094 +1
Cl -6.82077703 +1 -5.74595597 +1 -1.43630339 +1
Cl -6.05414886 +1 -12.21259952 +1 1.05453928 +1
Cl 1.41396583 +1 1.95110457 +1 1.41277714 +1
Cl -4.44794687 +1 1.38973820 +1 -1.74057053 +1
Cl -5.09318518 +1 -1.49523597 +1 -0.94290653 +1
Cl 0.76632313 +1 -0.93727518 +1 2.18761664 +1
Cl -3.16856549 +1 -7.25597632 +1 0.96315726 +1
Cl -9.04394413 +1 -7.81787460 +1 -2.14473593 +1
Cl -9.71404750 +1 -10.70502808 +1 -1.35614383 +1
Cl -3.83613853 +1 -10.14100171 +1 1.76173229 +1
Cl -3.50686953 +1 2.76490118 +1 1.49752692 +1
Cl 0.40421726 +1 2.32261446 +1 -1.41081677 +1
Cl -0.17239542 +1 -2.29254408 +1 -1.05399767 +1
Cl -4.07821310 +1 -1.84726687 +1 1.87340580 +1
Cl -8.08138856 +1 -6.43504507 +1 1.06949308 +1
Cl -4.18318822 +1 -6.92327400 +1 -1.86910375 +1
Cl -4.80043380 +1 -11.52081182 +1 -1.45345371 +1
Cl -8.70361774 +1 -11.03490033 +1 1.47594442 +1
Cl 3.01025240 +1 -0.01021834 +1 -0.57371978 +1
Cl -6.68946051 +1 0.49184288 +1 1.02337320 +1
Cl -1.57749220 +1 -9.20147331 +1 -0.98470974 +1
Cl -11.30288102 +1 -8.76005977 +1 0.59706808 +1
Cl -0.99788194 +1 4.59715814 +1 1.82702406 +1
Cl -2.30430904 +1 2.32422211 +1 -3.83285372 +1
Cl -2.67959555 +1 -4.12204392 +1 -1.40309893 +1
Cl -1.39314790 +1 -1.87693144 +1 4.27178029 +1
Cl -5.58019771 +1 -4.61867061 +1 1.40347926 +1
Cl -6.90246910 +1 -6.92281028 +1 -4.25765826 +1
Cl -7.29073123 +1 -13.35160358 +1 -1.76714388 +1
Cl -5.98282476 +1 -11.03825084 +1 3.87003010 +1
K 4.20941649 +1 3.52206399 +1 0.52093789 +1
K -0.70999677 +1 1.07118169 +1 -6.00378581 +1
K -1.07786415 +1 -3.56426447 +1 -4.05501207 +1
K 3.86530957 +1 -1.03629284 +1 2.45612514 +1
K -0.37543381 +1 -5.70675760 +1 0.09612189 +1
K 3.61716322 +1 -5.45151001 +1 -0.70392759 +1
K 3.23458065 +1 -10.02196429 +1 1.27914252 +1
K -0.76215673 +1 -10.31272855 +1 2.09113690 +1
Tv -6.82367769 +1 0.50952438 +1 3.96209608 +1
Tv 0.28574426 +1 15.69197984 +1 -4.94007886 +1
Tv 8.91998580 +1 2.76395921 +1 5.70167851 +1