SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:35:23 2021
No. of days remaining = 365
Empirical Formula: Rb54 = 54 atoms
MERS=(3,3,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium (Rb) (ICSD 650018)
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -611.04367 KCAL/MOL = -2556.60671 KJ/MOL
H.o.F. per unit cell = -11.31562 KCAL, for 54 unit cells, unit cell = Rb1
TOTAL ENERGY = -294.92594 EV
ELECTRONIC ENERGY = -313426.56237 EV
CORE-CORE REPULSION = 313131.63643 EV
VOLUME OF UNIT CELL = 140.731 CUBIC ANGSTROMS
DENSITY = 2.017 GRAMS/CC
A = 5.242 ANGSTROMS
B = 5.303 ANGSTROMS
C = 5.065 ANGSTROMS
ALPHA = 89.598 DEGREES
BETA = 90.704 DEGREES
GAMMA = 91.855 DEGREES
VOLUME OF CLUSTER = 3799.72952 ANGSTROMS**3 = 2288.249 CM**3/MOLE
GRADIENT NORM = 4.23289 = 0.57602 PER ATOM
(SZ) = 0.000000
(S**2) = 8.692814
NO. OF ALPHA ELECTRONS = 27
NO. OF BETA ELECTRONS = 27
IONIZATION POTENTIAL = 0.769003 EV
ALPHA SOMO LUMO (EV) = -0.769 1.665
BETA SOMO LUMO (EV) = -1.470 1.809
MOLECULAR WEIGHT = 4615.2612
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.02 GPa
Tv( 56) Pressure: -0.03 GPa
Tv( 57) Pressure: 0.00 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 1 MINUTE AND 3.781 SECONDS
COMPUTATION TIME = 1 MINUTE AND 2.929 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium (Rb) (ICSD 650018)
h=0 hr=element
Rb 0.62522127 +1 -0.27573176 +1 -0.53131264 +1
Rb -3.63718944 +1 -0.54623697 +1 0.71751415 +1
Rb 3.27661791 +1 2.35893490 +1 -4.40198932 +1
Rb -1.24778135 +1 2.27400307 +1 -4.06748953 +1
Rb 6.96429013 +1 3.71086653 +1 -6.89834420 +1
Rb 2.12305355 +1 4.15784490 +1 -8.22177075 +1
Rb 3.69595473 +1 2.08759794 +1 3.83905919 +1
Rb -0.75033018 +1 1.73031229 +1 3.32731053 +1
Rb 6.50248751 +1 4.16250961 +1 0.55691731 +1
Rb 2.02768264 +1 3.99983606 +1 -0.45094351 +1
Rb 9.48980722 +1 6.67140794 +1 -4.18997170 +1
Rb 5.06107295 +1 6.39547987 +1 -3.25614331 +1
Rb 6.66675152 +1 4.20487376 +1 8.16516735 +1
Rb 2.05426487 +1 4.59501067 +1 7.33515934 +1
Rb 9.86232452 +1 6.31649200 +1 3.68098734 +1
Rb 5.43439873 +1 6.15776495 +1 4.51701895 +1
Rb 12.45976280 +1 8.38259418 +1 -0.41230350 +1
Rb 7.97557143 +1 8.36829790 +1 -0.22320063 +1
Rb 3.51922813 +1 -3.98024903 +1 -0.54741709 +1
Rb -1.04923017 +1 -4.29125537 +1 0.39372103 +1
Rb 6.75970368 +1 -2.43843294 +1 -3.43863851 +1
Rb 2.27881525 +1 -2.21833644 +1 -4.35891760 +1
Rb 9.47702355 +1 0.14802990 +1 -6.78972246 +1
Rb 5.09006790 +1 -0.20328929 +1 -7.49298134 +1
Rb 6.60541978 +1 -2.13065137 +1 3.22353251 +1
Rb 2.32530123 +1 -2.04985972 +1 3.55223114 +1
Rb 9.36385599 +1 0.24296322 +1 0.62219037 +1
Rb 4.76064813 +1 0.32090626 +1 -0.39398650 +1
Rb 12.59547919 +1 1.88902298 +1 -3.90275477 +1
Rb 7.98036873 +1 2.02037704 +1 -3.06269874 +1
Rb 9.65976781 +1 -0.18281644 +1 8.30571290 +1
Rb 5.26019167 +1 -0.32917814 +1 7.29906968 +1
Rb 12.42482061 +1 2.22767877 +1 3.06754242 +1
Rb 7.94790493 +1 2.18055177 +1 4.40246292 +1
Rb 15.21961373 +1 4.06859515 +1 -0.20678681 +1
Rb 10.76321854 +1 4.62831792 +1 -0.63341923 +1
Rb 6.26060487 +1 -8.63598824 +1 -0.10889583 +1
Rb 1.82853443 +1 -8.16836139 +1 0.64450377 +1
Rb 9.36588207 +1 -6.19386585 +1 -4.48588863 +1
Rb 4.84099221 +1 -6.30469158 +1 -4.21828254 +1
Rb 12.32121375 +1 -4.00762708 +1 -7.12414796 +1
Rb 7.74432980 +1 -3.73112378 +1 -7.94167432 +1
Rb 9.43246200 +1 -6.32418070 +1 3.52697187 +1
Rb 4.83422497 +1 -6.03432976 +1 3.21042614 +1
Rb 12.48159282 +1 -4.51947050 +1 1.11314385 +1
Rb 8.22434499 +1 -4.62854289 +1 -0.24754934 +1
Rb 15.25481198 +1 -2.04912879 +1 -4.31654422 +1
Rb 11.03288910 +1 -2.21961481 +1 -3.02779380 +1
Rb 12.47182324 +1 -4.16322626 +1 8.38089037 +1
Rb 8.09404016 +1 -4.21120889 +1 7.23816068 +1
Rb 15.43498351 +1 -1.87492363 +1 3.49385561 +1
Rb 10.91356619 +1 -1.84919914 +1 4.36673245 +1
Rb 18.34290285 +1 0.20523230 +1 -0.01074660 +1
Rb 14.05295213 +1 -0.25957054 +1 -0.40412926 +1
Tv 8.89103153 +1 6.38989601 +1 -11.28949413 +1
Tv 9.08327027 +1 6.30569190 +1 11.43986471 +1
Tv 8.71969525 +1 -12.44384598 +1 0.08406369 +1