SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 09:11:41 2021
No. of days remaining = 364
Empirical Formula: C8 O24 Cs16 = 48 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium carbonate (Cs2CO3) (ICSD 14156)
h=-272.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2049.54398 KCAL/MOL = -8575.29199 KJ/MOL
H.o.F. per unit cell = -256.19300 KCAL, for 8 unit cells, unit cell = C1 O3 Cs2
TOTAL ENERGY = -8194.54851 EV
ELECTRONIC ENERGY = -10365913.30570 EV
CORE-CORE REPULSION = 10357718.75720 EV
VOLUME OF UNIT CELL = 556.181 CUBIC ANGSTROMS
DENSITY = 3.891 GRAMS/CC
A = 8.387 ANGSTROMS
B = 10.854 ANGSTROMS
C = 6.110 ANGSTROMS
ALPHA = 90.170 DEGREES
BETA = 90.108 DEGREES
GAMMA = 89.372 DEGREES
VOLUME OF CLUSTER = 1112.36133 ANGSTROMS**3 = 669.879 CM**3/MOLE
GRADIENT NORM = 4.23514 = 0.61129 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 9.453860 EV
HOMO LUMO ENERGIES (EV) = -9.454 -3.167
MOLECULAR WEIGHT = 2606.5600
Pressure required to constrain translation vectors
Tv( 49) Pressure: -0.02 GPa
Tv( 50) Pressure: 0.09 GPa
Tv( 51) Pressure: 0.02 GPa
SCF CALCULATIONS = 6
WALL-CLOCK TIME = 21.281 SECONDS
COMPUTATION TIME = 20.910 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium carbonate (Cs2CO3) (ICSD 14156)
h=-272.4 hr=crc
Cs -0.24220399 +1 0.20777692 +1 -0.07203385 +1
Cs 4.64426919 +1 -0.86621297 +1 5.67671716 +1
Cs 3.33003366 +1 3.45114735 +1 5.25233792 +1
Cs 3.02456050 +1 -2.47019129 +1 1.10160446 +1
Cs 2.07421278 +1 3.47299803 +1 1.26918472 +1
Cs 0.49720566 +1 -5.38804514 +1 2.91133636 +1
Cs 1.15160847 +1 0.17019704 +1 3.82165747 +1
Cs -0.67390117 +1 -4.12371883 +1 -0.88458757 +1
C 4.19165046 +1 0.81107557 +1 1.95082197 +1
C -1.04936649 +1 -2.45992501 +1 2.43800650 +1
C 3.46442906 +1 -4.15676991 +1 4.60513973 +1
C -2.92259103 +1 -0.10012073 +1 -2.07032874 +1
O 3.18413396 +1 0.48467973 +1 1.22190992 +1
O -1.75627891 +1 -3.37345483 +1 1.88522951 +1
O 4.48372699 +1 -3.81176650 +1 5.29685552 +1
O -2.78009270 +1 1.17885336 +1 -2.06931737 +1
O 4.09875093 +1 0.75887580 +1 3.21741610 +1
O -0.10510834 +1 -1.90960515 +1 1.78766469 +1
O 3.55945967 +1 -4.24111701 +1 3.33531533 +1
O -4.05160853 +1 -0.61139809 +1 -1.80731854 +1
O 5.26880573 +1 1.22073903 +1 1.40432689 +1
O -1.27641886 +1 -2.15831528 +1 3.65854646 +1
O 2.37037243 +1 -4.44462434 +1 5.18804162 +1
O -1.88978776 +1 -0.82713455 +1 -2.30980949 +1
Cs 2.91834647 +1 0.87315121 +1 -5.94796477 +1
Cs 7.47567931 +1 -0.26778035 +1 0.17718637 +1
Cs 5.97476663 +1 3.85163044 +1 -0.06933259 +1
Cs 6.07197743 +1 -1.88005102 +1 -4.26619478 +1
Cs 5.16185658 +1 3.96007029 +1 -4.15537090 +1
Cs 3.67779987 +1 -5.03890573 +1 -2.39595515 +1
Cs 3.84110854 +1 0.81379412 +1 -1.59311176 +1
Cs 2.41991866 +1 -3.41717427 +1 -6.49666701 +1
C 7.10219195 +1 1.37974802 +1 -3.11165496 +1
C 1.51160167 +1 -2.22957945 +1 -3.19870480 +1
C 6.21534872 +1 -3.39650223 +1 -0.86090391 +1
C -0.51013600 +1 0.52268849 +1 -7.42454471 +1
O 5.97805447 +1 0.93916411 +1 -3.53774967 +1
O 1.14918003 +1 -3.35241152 +1 -3.25082459 +1
O 7.02064113 +1 -3.05380492 +1 0.07174480 +1
O 0.02820516 +1 1.60381874 +1 -6.98832383 +1
O 7.22566798 +1 1.78498466 +1 -1.90318466 +1
O 2.57269926 +1 -1.43690689 +1 -3.42446405 +1
O 6.44399031 +1 -4.47389542 +1 -1.51501997 +1
O -1.35155541 +1 -0.09290318 +1 -6.68670632 +1
O 8.09448137 +1 1.45495628 +1 -3.90019616 +1
O 1.19097999 +1 -0.94798551 +1 -2.99320089 +1
O 5.19212136 +1 -2.68629222 +1 -1.14587506 +1
O -0.23392622 +1 0.10146284 +1 -8.59067763 +1
Tv -4.55027957 +1 6.81532893 +1 -1.78344980 +1
Tv -7.58985357 +1 -6.15688674 +1 -4.72299662 +1
Tv 5.83290876 +1 1.06995233 +1 -10.68493316 +1