SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 09:25:28 2021
No. of days remaining = 364
Empirical Formula: O12 Cs24 = 36 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium oxide (Cs2O) (ICSD 27919)
h=-82.6 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1304.66744 KCAL/MOL = -5458.72855 KJ/MOL
H.o.F. per unit cell = -108.72229 KCAL, for 12 unit cells, unit cell = O1 Cs2
TOTAL ENERGY = -3694.00861 EV
ELECTRONIC ENERGY = -2458398.07373 EV
CORE-CORE REPULSION = 2454704.06512 EV
VOLUME OF UNIT CELL = 293.858 CUBIC ANGSTROMS
DENSITY = 4.777 GRAMS/CC
A = 21.083 ANGSTROMS
B = 4.011 ANGSTROMS
C = 4.014 ANGSTROMS
ALPHA = 120.047 DEGREES
BETA = 90.034 DEGREES
GAMMA = 90.020 DEGREES
VOLUME OF CLUSTER = 1175.43172 ANGSTROMS**3 = 707.861 CM**3/MOLE
GRADIENT NORM = 4.70330 = 0.78388 PER ATOM
NO. OF FILLED LEVELS = 48
IONIZATION POTENTIAL = 5.454185 EV
HOMO LUMO ENERGIES (EV) = -5.454 -1.912
MOLECULAR WEIGHT = 3381.7224
Pressure required to constrain translation vectors
Tv( 37) Pressure: 0.09 GPa
Tv( 38) Pressure: 0.10 GPa
Tv( 39) Pressure: -0.12 GPa
SCF CALCULATIONS = 13
WALL-CLOCK TIME = 38.402 SECONDS
COMPUTATION TIME = 38.192 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium oxide (Cs2O) (ICSD 27919)
h=-82.6 hr=crc
O 0.37810496 +1 0.14135321 +1 0.03901594 +1
O -13.09747037 +1 -4.39651342 +1 -0.39101525 +1
O -6.99659068 +1 -0.22630097 +1 -0.17555701 +1
Cs 5.37535799 +1 1.81364917 +1 1.06699775 +1
Cs -4.58556974 +1 -1.54153901 +1 -0.98785894 +1
Cs -8.11934785 +1 -2.71734068 +1 0.63858672 +1
Cs 1.51445900 +1 0.52815692 +1 2.62722029 +1
Cs -2.02142088 +1 1.45426837 +1 0.85445209 +1
Cs -11.97412774 +1 -1.89365050 +1 -1.20349420 +1
O 0.37092418 +1 2.25601203 +1 -3.37090668 +1
O -13.10320341 +1 -2.28119941 +1 -3.79970538 +1
O -7.00029138 +1 1.88462151 +1 -3.58678104 +1
Cs 5.36861328 +1 3.92902059 +1 -2.34105374 +1
Cs -4.59269516 +1 0.57378372 +1 -4.39551088 +1
Cs -8.13092381 +1 -0.60361677 +1 -2.76824838 +1
Cs 1.50927612 +1 2.64321336 +1 -0.77598003 +1
Cs -2.02742548 +1 3.56691056 +1 -2.56027310 +1
Cs -11.98048667 +1 0.21985555 +1 -4.61378164 +1
O 1.66044452 +1 -3.66556632 +1 0.04763454 +1
O -11.81984767 +1 -8.20268368 +1 -0.37792207 +1
O -5.71463830 +1 -4.03056196 +1 -0.16839296 +1
Cs 6.65431438 +1 -1.98871942 +1 1.07516944 +1
Cs -3.30729019 +1 -5.34585116 +1 -0.98193420 +1
Cs -6.84158546 +1 -6.52270865 +1 0.64607244 +1
Cs 2.79582536 +1 -3.27787303 +1 2.64196829 +1
Cs -0.74264277 +1 -2.35402296 +1 0.85599660 +1
Cs -10.69294067 +1 -5.69834079 +1 -1.19625125 +1
O 1.65394178 +1 -1.54803454 +1 -3.36196135 +1
O -11.82341142 +1 -6.08736315 +1 -3.78866311 +1
O -5.72172257 +1 -1.91753734 +1 -3.57940862 +1
Cs 6.64737058 +1 0.12271925 +1 -2.33765933 +1
Cs -3.31194159 +1 -3.23344276 +1 -4.39425553 +1
Cs -6.84800112 +1 -4.41152811 +1 -2.76640554 +1
Cs 2.78727763 +1 -1.16532051 +1 -0.77406344 +1
Cs -0.75068797 +1 -0.23948763 +1 -2.54901447 +1
Cs -10.69988834 +1 -3.58593935 +1 -4.60597353 +1
Tv 19.60759210 +1 6.60089764 +1 4.05691986 +1
Tv -0.01375988 +1 4.22350423 +1 -6.82029787 +1
Tv 2.55522155 +1 -7.61135780 +1 0.00996223 +1