SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 16:48:23 2021
No. of days remaining = 365
Empirical Formula: Rb32 F32 = 64 atoms
MERS=(2,2,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium fluoride (RbF)
h=-133.3 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4317.43922 KCAL/MOL = -18064.16571 KJ/MOL
H.o.F. per unit cell = -134.91998 KCAL, for 32 unit cells, unit cell = Rb1 F1
TOTAL ENERGY = -15178.58417 EV
ELECTRONIC ENERGY = -9094643.36921 EV
CORE-CORE REPULSION = 9079464.78504 EV
VOLUME OF UNIT CELL = 318.143 CUBIC ANGSTROMS
DENSITY = 2.181 GRAMS/CC
A = 6.814 ANGSTROMS
B = 6.669 ANGSTROMS
C = 7.036 ANGSTROMS
ALPHA = 89.954 DEGREES
BETA = 90.436 DEGREES
GAMMA = 95.732 DEGREES
VOLUME OF CLUSTER = 2545.14544 ANGSTROMS**3 = 1532.721 CM**3/MOLE
GRADIENT NORM = 3.12957 = 0.39120 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.621519 EV
HOMO LUMO ENERGIES (EV) = -10.622 -1.775
MOLECULAR WEIGHT = 3342.9184
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.06 GPa
Tv( 66) Pressure: 0.01 GPa
Tv( 67) Pressure: -0.04 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 35.555 SECONDS
COMPUTATION TIME = 34.963 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium fluoride (RbF)
h=-133.3 hr=crc05
Rb -0.88084128 +1 0.61446712 +1 0.07124983 +1
F 4.68118868 +1 -0.68149828 +1 -1.30391457 +1
Rb -0.90874004 +1 5.54890835 +1 0.02689092 +1
F 3.98988473 +1 4.05184816 +1 -1.12545783 +1
Rb 2.58518506 +1 2.94213999 +1 -2.37564720 +1
F 1.04429728 +1 1.65778309 +1 -3.30742503 +1
Rb 2.43299596 +1 2.97290578 +1 2.66002295 +1
F 0.79291981 +1 1.87593324 +1 3.85205871 +1
Rb -7.51763303 +1 0.83923878 +1 0.34768429 +1
F -2.53232231 +1 -0.09786019 +1 -1.21549487 +1
Rb -7.71934755 +1 5.44066824 +1 -0.18194297 +1
F -2.27189964 +1 4.20264962 +1 -1.03157370 +1
Rb -4.12474895 +1 3.41037897 +1 -2.06767516 +1
F -5.99277167 +1 4.42873909 +1 -1.28873248 +1
Rb -4.35406035 +1 3.14742392 +1 2.60460002 +1
F -5.94769956 +1 1.85016772 +1 1.62707790 +1
Rb -0.30515144 +1 -4.16594893 +1 -4.34519901 +1
F 4.92449742 +1 -5.44802173 +1 -5.60248489 +1
Rb -0.51228507 +1 0.70199843 +1 -4.61793208 +1
F 4.68375577 +1 -0.67670625 +1 -5.91649226 +1
Rb 3.11886848 +1 -1.86518438 +1 -7.01617789 +1
F 1.50291013 +1 -2.96050678 +1 -8.06156137 +1
Rb 2.90159792 +1 -1.86801165 +1 -2.15409434 +1
F -2.04408407 +1 -1.90164734 +1 0.27977300 +1
Rb -7.06052036 +1 -3.87159370 +1 -4.44774468 +1
F -1.94833951 +1 -5.24729999 +1 -5.46575022 +1
Rb -7.46672979 +1 0.89642470 +1 -4.55253708 +1
F -2.14934360 +1 -0.31685347 +1 -5.74299133 +1
Rb -3.75789187 +1 -1.58970065 +1 -6.58802437 +1
F -5.31198166 +1 -2.33059753 +1 -4.75549786 +1
Rb -3.89890849 +1 -1.59474667 +1 -2.02576153 +1
F -2.14743328 +1 -5.11972339 +1 -0.80337258 +1
Rb -0.79783458 +1 -4.14373656 +1 5.30766565 +1
F 4.53708126 +1 -5.67637905 +1 4.08616408 +1
Rb -0.90060922 +1 0.64962835 +1 4.77033578 +1
F 4.25519215 +1 -0.68201753 +1 3.74275681 +1
Rb 2.65420717 +1 -1.83404019 +1 2.66990306 +1
F 1.01561495 +1 -2.70372906 +1 1.36280033 +1
Rb 2.45021604 +1 -1.88700824 +1 7.50563747 +1
F 0.81414340 +1 -2.89630832 +1 6.32304304 +1
Rb -7.55872074 +1 -3.89819421 +1 5.34602064 +1
F -2.40240588 +1 -5.36940669 +1 4.25529782 +1
Rb -7.74859133 +1 0.90960247 +1 5.13478754 +1
F -2.46398466 +1 -0.49382941 +1 3.65819992 +1
Rb -4.16540358 +1 -1.64321757 +1 2.74384054 +1
F -5.57035327 +1 -2.73114081 +1 1.28863447 +1
Rb -4.38120767 +1 -1.56353531 +1 7.56203866 +1
F -5.96327362 +1 -2.53625759 +1 6.24213021 +1
Rb -0.34825314 +1 -8.96763207 +1 0.68995442 +1
F 4.84751851 +1 -10.28945979 +1 -0.54709049 +1
Rb -0.54048166 +1 -4.08778230 +1 0.43047967 +1
F 4.75828345 +1 -5.47214990 +1 -0.79849824 +1
Rb 3.21226414 +1 -6.60555812 +1 -1.82478149 +1
F 1.26837227 +1 -3.14497230 +1 -3.07852578 +1
Rb 2.86629279 +1 -6.68468696 +1 2.91753063 +1
F 1.30733756 +1 -7.66807007 +1 1.54131135 +1
Rb -7.13502934 +1 -8.79807763 +1 0.83429534 +1
F -1.94882733 +1 -10.01486060 +1 -0.48613951 +1
Rb -7.27641752 +1 -3.92590178 +1 0.52829586 +1
F -1.24954659 +1 -2.00090683 +1 -0.89019225 +1
Rb -3.71060563 +1 -6.41982415 +1 -1.78915645 +1
F -5.38668317 +1 -7.45757510 +1 -2.83659231 +1
Rb -3.94691717 +1 -6.51845137 +1 3.11010516 +1
F -5.58117527 +1 -7.82609988 +1 2.20403480 +1
Tv -13.61943839 +1 0.45704459 +1 0.21365810 +1
Tv 0.86556211 +1 -9.64513638 +1 -9.17285927 +1
Tv -0.05889116 +1 -9.70797803 +1 10.18591114 +1