SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:45:11 2021
No. of days remaining = 365
Empirical Formula: Mo4 Br24 Rb8 = 36 atoms
MERS=(1,1,1) UHF MS=4 OPEN(8,12) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium hexabromomolybdate(iv) (Rb2MoBr6) (ICSD 545162)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 12693.58357 KCAL/MOL = 53109.95364 KJ/MOL
Calculated Heat of Formation is very large, re-run using keyword 'CHECK'
H.o.F. per unit cell = 3173.39589 KCAL, for 4 unit cells, unit cell = Mo1 Br6 Rb2
TOTAL ENERGY = -5637.84478 EV
ELECTRONIC ENERGY = -356660.38559 EV
CORE-CORE REPULSION = 351022.54081 EV
VOLUME OF UNIT CELL = 264223.694 CUBIC ANGSTROMS
DENSITY = 0.019 GRAMS/CC
A = 65.796 ANGSTROMS
B = 61.981 ANGSTROMS
C = 65.517 ANGSTROMS
ALPHA = 93.382 DEGREES
BETA = 85.613 DEGREES
GAMMA = 96.740 DEGREES
GRADIENT NORM = 4.66636 = 0.77773 PER ATOM
(SZ) = 4.000000
Average over configurations used, so (S**2) is not meaningful
NO. OF ALPHA ELECTRONS = 104
NO. OF BETA ELECTRONS = 96
CHARGE ON SYSTEM = 8
IONIZATION POTENTIAL = 143.582473 EV
ALPHA SOMO LUMO (EV) = -143.582*******
BETA SOMO LUMO (EV) = -143.582*******
MOLECULAR WEIGHT = 2985.1984
Pressure required to constrain translation vectors
Tv( 37) Pressure: 0.00 GPa
Tv( 38) Pressure: 0.00 GPa
Tv( 39) Pressure: 0.00 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 1 MINUTE AND 9.805 SECONDS
COMPUTATION TIME = 1 MINUTE AND 8.416 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=4 OPEN(8,12) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium hexabromomolybdate(iv) (Rb2MoBr6) (ICSD 545162)
Mo -1.88491942 +1 -1.86533703 +1 -1.36046554 +1
Br 0.39028047 +1 -1.84536415 +1 -1.89891906 +1
Br -1.42221687 +1 -1.17214127 +1 0.87174407 +1
Br -2.88689717 +1 0.19220803 +1 -1.84148132 +1
Br -2.46675343 +1 -2.73170397 +1 -3.47700656 +1
Br -3.02238329 +1 -3.76673375 +1 -0.37949592 +1
Br 1.77885517 +1 -5.75808262 +1 3.24597527 +1
Br -1.85548344 +1 -7.84073352 +1 5.57841720 +1
Br -1.48173909 +1 -6.41497678 +1 2.57739601 +1
Br 1.46046566 +1 -7.22665763 +1 6.37857350 +1
Br 0.53953544 +1 -8.90476757 +1 3.50955470 +1
Br -0.68412110 +1 -4.66006408 +1 5.37477758 +1
Br -6.78640835 +1 -9.54507171 +1 2.12979019 +1
Br -6.38037372 +1 -4.86822865 +1 1.15781367 +1
Br -4.80343963 +1 -7.66036993 +1 0.21226683 +1
Br -8.50471031 +1 -6.72716235 +1 3.18075192 +1
Br -8.20195451 +1 -7.46388671 +1 -0.21239362 +1
Br -5.11599838 +1 -6.98936353 +1 3.46324746 +1
Br -8.25563042 +1 8.93142275 +1 10.99521320 +1
Br -10.87017603 +1 8.77089663 +1 12.97747596 +1
Br -10.12074456 +1 11.57769656 +1 14.34358110 +1
Br -7.10185547 +1 -21.17133551 +1 6.75754652 +1
Br -7.49349633 +1 11.89948895 +1 12.37868393 +1
Br -7.04313843 +1 8.89450831 +1 14.51064530 +1
Rb 26.37129345 +1 18.43239877 +1 -16.07838681 +1
Rb -2.96377617 +1 -9.91596186 +1 2.56291662 +1
Rb 23.48376161 +1 -11.93959691 +1 0.30294286 +1
Rb -21.17712216 +1 22.49901383 +1 -16.66738481 +1
Rb -6.41504731 +1 -27.58409774 +1 -27.94922725 +1
Rb 4.59000135 +1 31.26488061 +1 7.43751488 +1
Rb -13.68944178 +1 10.74247548 +1 14.25725002 +1
Rb 20.26414185 +1 -7.90154365 +1 -4.26604870 +1
Mo 0.09054112 +1 -6.73550433 +1 4.58740341 +1
Mo -6.83348554 +1 -7.17145096 +1 1.63981221 +1
Mo -8.59766797 +1 9.91430517 +1 13.17359871 +1
Br 21.84200979 +1 -9.81654419 +1 -1.86756238 +1
Tv -33.93913479 +1 46.72167595 +1 31.53263354 +1
Tv 9.28315547 +1 31.83841417 +1 -52.36252933 +1
Tv 52.70205347 +1 25.48790831 +1 29.41644245 +1