SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 09:13:45 2021
No. of days remaining = 364
Empirical Formula: O32 Cs16 Cr8 = 56 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium chromate (Cs2CrO4) (ICSD 300021)
h=-341.8 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2707.68039 KCAL/MOL = -11328.93475 KJ/MOL
H.o.F. per unit cell = -338.46005 KCAL, for 8 unit cells, unit cell = O4 Cs2 Cr1
TOTAL ENERGY = -11747.70440 EV
ELECTRONIC ENERGY = -18339423.08233 EV
CORE-CORE REPULSION = 18327675.37793 EV
VOLUME OF UNIT CELL = 664.286 CUBIC ANGSTROMS
DENSITY = 3.818 GRAMS/CC
A = 11.863 ANGSTROMS
B = 6.546 ANGSTROMS
C = 8.555 ANGSTROMS
ALPHA = 89.950 DEGREES
BETA = 90.142 DEGREES
GAMMA = 89.959 DEGREES
VOLUME OF CLUSTER = 1328.57143 ANGSTROMS**3 = 800.084 CM**3/MOLE
GRADIENT NORM = 3.64835 = 0.48753 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.274402 EV
HOMO LUMO ENERGIES (EV) = -10.274 -5.395
MOLECULAR WEIGHT = 3054.4352
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.01 GPa
Tv( 58) Pressure: 0.02 GPa
Tv( 59) Pressure: 0.06 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 1 MINUTE AND 53.145 SECONDS
COMPUTATION TIME = 1 MINUTE AND 52.067 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium chromate (Cs2CrO4) (ICSD 300021)
h=-341.8 hr=guess
Cs -0.23983187 +1 0.06944126 +1 -0.15555770 +1
Cs 5.74428029 +1 -0.12668275 +1 0.05373690 +1
Cs 0.81320229 +1 0.24159711 +1 -4.75590936 +1
Cs 2.72470729 +1 -6.05799945 +1 1.02748417 +1
Cs 1.75606174 +1 4.61236248 +1 -4.30553201 +1
Cs 5.70533840 +1 -3.36251083 +1 3.02292416 +1
Cs 5.17761283 +1 -0.06422049 +1 -4.45395184 +1
Cs 2.77307369 +1 -2.82272297 +1 -1.93922355 +1
Cr 2.86411144 +1 1.81797431 +1 -1.74885606 +1
Cr 2.05253073 +1 -2.27303354 +1 1.99390225 +1
Cr -2.29090651 +1 -1.49472531 +1 -3.17418277 +1
Cr 6.41835727 +1 -3.92527416 +1 -0.90236830 +1
O 3.72753676 +1 2.82597375 +1 -2.68817943 +1
O 3.50334318 +1 -1.72955020 +1 1.50079834 +1
O -3.17400505 +1 -2.50955862 +1 -2.26222666 +1
O 4.95412790 +1 -4.44311814 +1 -0.42160195 +1
O 1.24996338 +1 2.06009925 +1 -1.95682167 +1
O 2.21764237 +1 -3.43917611 +1 3.14279540 +1
O -0.68118737 +1 -1.73665470 +1 -2.93332296 +1
O 6.27376307 +1 -2.76305459 +1 -2.05823764 +1
O 3.17671423 +1 0.24924929 +1 -2.11165841 +1
O 1.15243041 +1 -1.05972165 +1 2.63146531 +1
O -2.59131672 +1 -1.71382041 +1 -4.77173798 +1
O 7.26171079 +1 -3.27464394 +1 0.34427313 +1
O -2.61853600 +1 0.07173359 +1 -2.81574169 +1
O 7.30833459 +1 -5.15230258 +1 -1.52791170 +1
O 3.19900985 +1 2.03923972 +1 -0.15866867 +1
O 1.20787550 +1 -2.93039613 +1 0.75112056 +1
Cs -0.27206954 +1 4.50173722 +1 4.67665871 +1
Cs 5.71495913 +1 4.30491750 +1 4.89056894 +1
Cs 0.78394854 +1 4.67323243 +1 0.07390689 +1
Cs 2.69540570 +1 -1.63023764 +1 5.86169915 +1
Cs 1.73062533 +1 9.04337989 +1 0.53088381 +1
Cs 5.67709731 +1 1.06761504 +1 7.85463596 +1
Cs 5.15026485 +1 4.35928451 +1 0.38087352 +1
Cs 2.74356659 +1 1.60421488 +1 2.89295556 +1
Cr 2.83578946 +1 6.25217877 +1 3.08626297 +1
Cr 2.02410285 +1 2.16028907 +1 6.82919983 +1
Cr -2.31638527 +1 2.92985832 +1 1.65970537 +1
Cr 6.38787350 +1 0.50572229 +1 3.92600313 +1
O 3.70168390 +1 7.26092554 +1 2.15004373 +1
O 3.47575375 +1 2.70290861 +1 6.33778662 +1
O -3.18192619 +1 1.90217045 +1 2.57612584 +1
O 4.92565926 +1 -0.01655023 +1 4.40910732 +1
O 1.22301452 +1 6.49054111 +1 2.86656548 +1
O 2.18762056 +1 1.01079863 +1 7.99457114 +1
O -0.70368452 +1 2.69651147 +1 1.88503296 +1
O 6.24050722 +1 1.67522683 +1 2.77750821 +1
O 3.15694240 +1 4.68357227 +1 2.73152632 +1
O 1.11484987 +1 3.37735676 +1 7.44631488 +1
O -2.63370556 +1 2.71513658 +1 0.06500008 +1
O 7.23564730 +1 1.14816291 +1 5.17400580 +1
O -2.65053897 +1 4.49199555 +1 2.03138632 +1
O 7.27614734 +1 -0.71646634 +1 3.28921727 +1
O 3.15883535 +1 6.47755312 +1 4.67850029 +1
O 1.18999731 +1 1.48276311 +1 5.58992511 +1
Tv -7.91088979 +1 6.49619276 +1 -5.99520619 +1
Tv -0.06437794 +1 8.84521190 +1 9.65084736 +1
Tv -6.36069405 +1 -4.23357559 +1 3.84789265 +1