SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:08:28 2021
No. of days remaining = 365
Empirical Formula: K54 = 54 atoms
MS=27 MERS=(3,3,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium (K) (ICSD 44670)
h=0 hr=element
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 1158.50763 KCAL/MOL = 4847.19594 KJ/MOL
H.o.F. per unit cell = 21.45385 KCAL, for 54 unit cells, unit cell = K1
TOTAL ENERGY = -263.87626 EV
ELECTRONIC ENERGY = -312880.08592 EV
CORE-CORE REPULSION = 312616.20967 EV
VOLUME OF UNIT CELL = 151.249 CUBIC ANGSTROMS
DENSITY = 0.859 GRAMS/CC
A = 5.328 ANGSTROMS
B = 5.328 ANGSTROMS
C = 5.328 ANGSTROMS
ALPHA = 90.000 DEGREES
BETA = 90.000 DEGREES
GAMMA = 90.000 DEGREES
VOLUME OF CLUSTER = 4083.72330 ANGSTROMS**3 = 2459.274 CM**3/MOLE
GRADIENT NORM = 2.62693 = 0.35748 PER ATOM
(SZ) = 27.000000
(S**2) = 756.000000
NO. OF ALPHA ELECTRONS = 54
NO. OF BETA ELECTRONS = 0
IONIZATION POTENTIAL = 0.000000 EV
ALPHA SOMO LUMO (EV) = -4.883 -1.144
MOLECULAR WEIGHT = 2111.3082
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.04 GPa
Tv( 56) Pressure: 0.04 GPa
Tv( 57) Pressure: 0.04 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 3.145 SECONDS
COMPUTATION TIME = 3.128 SECONDS
FINAL GEOMETRY OBTAINED
MS=27 MERS=(3,3,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium (K) (ICSD 44670)
h=0 hr=element
K 0.00000000 +1 0.00000000 +1 0.00000000 +1
K -4.61418292 +1 0.00000000 +1 0.00000000 +1
K 3.07612197 +1 4.35029344 +1 0.00000000 +1
K -1.53806094 +1 4.35029344 +1 0.00000000 +1
K 6.15224394 +1 8.70058688 +1 0.00000000 +1
K 1.53806103 +1 8.70058688 +1 0.00000000 +1
K 3.07612197 +1 -2.17514672 +1 -3.76746464 +1
K -1.53806094 +1 -2.17514672 +1 -3.76746464 +1
K 6.15224394 +1 2.17514672 +1 -3.76746464 +1
K 1.53806103 +1 2.17514672 +1 -3.76746464 +1
K 9.22836592 +1 6.52544016 +1 -3.76746464 +1
K 4.61418300 +1 6.52544016 +1 -3.76746464 +1
K 6.15224394 +1 -4.35029344 +1 -7.53492927 +1
K 1.53806103 +1 -4.35029344 +1 -7.53492927 +1
K 9.22836592 +1 0.00000000 +1 -7.53492927 +1
K 4.61418300 +1 0.00000000 +1 -7.53492927 +1
K 12.30448789 +1 4.35029344 +1 -7.53492927 +1
K 7.69030497 +1 4.35029344 +1 -7.53492927 +1
K 3.07612197 +1 -2.17514672 +1 3.76746464 +1
K -1.53806094 +1 -2.17514672 +1 3.76746464 +1
K 6.15224394 +1 2.17514672 +1 3.76746464 +1
K 1.53806103 +1 2.17514672 +1 3.76746464 +1
K 9.22836592 +1 6.52544016 +1 3.76746464 +1
K 4.61418300 +1 6.52544016 +1 3.76746464 +1
K 6.15224394 +1 -4.35029344 +1 0.00000000 +1
K 1.53806103 +1 -4.35029344 +1 0.00000000 +1
K 9.22836592 +1 0.00000000 +1 0.00000000 +1
K 4.61418300 +1 0.00000000 +1 0.00000000 +1
K 12.30448789 +1 4.35029344 +1 0.00000000 +1
K 7.69030497 +1 4.35029344 +1 0.00000000 +1
K 9.22836592 +1 -6.52544016 +1 -3.76746464 +1
K 4.61418300 +1 -6.52544016 +1 -3.76746464 +1
K 12.30448789 +1 -2.17514672 +1 -3.76746464 +1
K 7.69030497 +1 -2.17514672 +1 -3.76746464 +1
K 15.38060986 +1 2.17514672 +1 -3.76746464 +1
K 10.76642694 +1 2.17514672 +1 -3.76746464 +1
K 6.15224394 +1 -4.35029344 +1 7.53492927 +1
K 1.53806103 +1 -4.35029344 +1 7.53492927 +1
K 9.22836592 +1 0.00000000 +1 7.53492927 +1
K 4.61418300 +1 0.00000000 +1 7.53492927 +1
K 12.30448789 +1 4.35029344 +1 7.53492927 +1
K 7.69030497 +1 4.35029344 +1 7.53492927 +1
K 9.22836592 +1 -6.52544016 +1 3.76746464 +1
K 4.61418300 +1 -6.52544016 +1 3.76746464 +1
K 12.30448789 +1 -2.17514672 +1 3.76746464 +1
K 7.69030497 +1 -2.17514672 +1 3.76746464 +1
K 15.38060986 +1 2.17514672 +1 3.76746464 +1
K 10.76642694 +1 2.17514672 +1 3.76746464 +1
K 12.30448789 +1 -8.70058688 +1 0.00000000 +1
K 7.69030497 +1 -8.70058688 +1 0.00000000 +1
K 15.38060986 +1 -4.35029344 +1 0.00000000 +1
K 10.76642694 +1 -4.35029344 +1 0.00000000 +1
K 18.45673183 +1 0.00000000 +1 0.00000000 +1
K 13.84254892 +1 0.00000000 +1 0.00000000 +1
Tv 9.22836592 +1 13.05088033 +1 0.00000000 +1
Tv 9.22836592 +1 -6.52544016 +1 -11.30239391 +1
Tv 9.22836592 +1 -6.52544016 +1 11.30239391 +1