SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 09:11:14 2021
No. of days remaining = 364
Empirical Formula: Cs54 = 54 atoms
MS=27 MERS=(3,3,3) UHF RELSCF=10 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium (Cs) (ICSD 626969)
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1770.33177 KCAL/MOL = -7407.06813 KJ/MOL
H.o.F. per unit cell = -32.78392 KCAL, for 54 unit cells, unit cell = Cs1
TOTAL ENERGY = -336.35865 EV
ELECTRONIC ENERGY = -314635.56926 EV
CORE-CORE REPULSION = 314299.21060 EV
VOLUME OF UNIT CELL = 120.254 CUBIC ANGSTROMS
DENSITY = 3.670 GRAMS/CC
A = 5.034 ANGSTROMS
B = 4.965 ANGSTROMS
C = 4.951 ANGSTROMS
ALPHA = 83.609 DEGREES
BETA = 96.659 DEGREES
GAMMA = 100.686 DEGREES
VOLUME OF CLUSTER = 3246.86229 ANGSTROMS**3 = 1955.305 CM**3/MOLE
GRADIENT NORM = 4.67755 = 0.63653 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) = -5.742 -3.194
MOLECULAR WEIGHT = 7176.8916
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.06 GPa
Tv( 56) Pressure: 0.01 GPa
Tv( 57) Pressure: -0.04 GPa
SCF CALCULATIONS = 47
WALL-CLOCK TIME = 2 MINUTES AND 39.547 SECONDS
COMPUTATION TIME = 2 MINUTES AND 35.974 SECONDS
FINAL GEOMETRY OBTAINED
MS=27 MERS=(3,3,3) UHF RELSCF=10 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium (Cs) (ICSD 626969)
h=0 hr=element
Cs 2.26851986 +1 0.09281410 +1 -0.08618697 +1
Cs -1.71343753 +1 1.63959379 +1 -0.26558751 +1
Cs 4.60548671 +1 1.97419562 +1 -2.78940864 +1
Cs 0.50327225 +1 2.43953791 +1 -3.42590868 +1
Cs 7.00831229 +1 4.57940085 +1 -8.89192527 +1
Cs 2.88111673 +1 4.31833629 +1 -8.40609241 +1
Cs 4.59730591 +1 2.27013604 +1 2.72829793 +1
Cs 0.51700252 +1 2.18952385 +1 2.82644741 +1
Cs 7.51628423 +1 3.12359104 +1 -0.34015005 +1
Cs 2.11584827 +1 4.51654279 +1 -0.06934379 +1
Cs 9.34714601 +1 6.72685997 +1 -5.66215075 +1
Cs 5.20452086 +1 5.38781237 +1 -5.18755704 +1
Cs 6.81828102 +1 3.74295640 +1 7.49533495 +1
Cs 2.90301059 +1 3.57070228 +1 8.14973006 +1
Cs 8.78158850 +1 6.06095132 +1 4.05261428 +1
Cs 5.51299257 +1 6.05812346 +1 1.63068573 +1
Cs 12.50450004 +1 8.23567028 +1 -0.54862262 +1
Cs 8.54914306 +1 7.18660955 +1 -0.94506689 +1
Cs 3.83300776 +1 -3.92556549 +1 0.43603753 +1
Cs 0.53000011 +1 -3.19650012 +1 -1.42640307 +1
Cs 7.85867333 +1 -0.59754415 +1 -3.43270136 +1
Cs 3.73394175 +1 -1.98747565 +1 -3.43531858 +1
Cs 10.26440195 +1 0.04701482 +1 -7.42962911 +1
Cs 4.99240355 +1 1.42802064 +1 -6.83022350 +1
Cs 8.16599094 +1 -3.61529957 +1 5.93094520 +1
Cs 4.76386615 +1 -2.44908725 +1 4.21165761 +1
Cs 10.35119197 +1 -0.17317812 +1 -0.10304986 +1
Cs 6.28811825 +1 -0.57191844 +1 0.69039312 +1
Cs 11.98856702 +1 1.33005253 +1 -3.86624133 +1
Cs 8.40494687 +1 2.93853709 +1 -5.35391040 +1
Cs 10.67370703 +1 -1.38012768 +1 8.33078036 +1
Cs 6.37714384 +1 -0.83862800 +1 8.07324567 +1
Cs 11.27012311 +1 2.70604366 +1 3.76899599 +1
Cs 8.38170896 +1 -0.24070217 +1 3.92966305 +1
Cs 15.64660028 +1 4.66536299 +1 0.41438243 +1
Cs 11.46261665 +1 4.03662719 +1 -0.43985399 +1
Cs 6.86573556 +1 -6.34891444 +1 -1.19390009 +1
Cs 3.71267343 +1 -7.89573900 +1 0.53929422 +1
Cs 9.56580147 +1 -6.08133095 +1 -4.34985468 +1
Cs 5.55494431 +1 -5.22228390 +1 -5.02293405 +1
Cs 12.29937934 +1 -3.82513846 +1 -7.01048694 +1
Cs 8.16121103 +1 -3.16446029 +1 -7.15479311 +1
Cs 10.83404543 +1 -6.87226302 +1 5.56577730 +1
Cs 6.94784234 +1 -6.56057782 +1 3.29137407 +1
Cs 12.94013150 +1 -3.57520642 +1 -0.05019629 +1
Cs 8.88629523 +1 -3.76984095 +1 1.18486624 +1
Cs 14.97628830 +1 -2.34371426 +1 -4.04580795 +1
Cs 11.23022745 +1 -2.63682221 +1 -3.29239578 +1
Cs 13.28343792 +1 -4.75590511 +1 8.42231504 +1
Cs 9.20693372 +1 -5.11608841 +1 9.43679044 +1
Cs 15.80193013 +1 -2.57153336 +1 3.57277345 +1
Cs 11.72746436 +1 -3.03950273 +1 4.28942324 +1
Cs 18.40529418 +1 -0.55374137 +1 1.01896144 +1
Cs 14.19625477 +1 0.31226525 +1 1.09012520 +1
Tv 7.26201560 +1 6.28630969 +1 -11.65277707 +1
Tv 8.31391864 +1 4.83863957 +1 11.37036801 +1
Tv 8.56552626 +1 -12.09018434 +1 1.04782763 +1