SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:30:23 2021
No. of days remaining = 365
Empirical Formula: Br54 Re18 = 72 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhenium(iii) tribromide (ReBr3) (ICSD 1707233)
h=-39.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -271.27627 KCAL/MOL = -1135.01993 KJ/MOL
H.o.F. per unit cell = -15.07090 KCAL, for 18 unit cells, unit cell = Br3 Re1
TOTAL ENERGY = -16077.10586 EV
ELECTRONIC ENERGY = -67106503.86063 EV
CORE-CORE REPULSION = 67090426.75478 EV
VOLUME OF UNIT CELL = 1901.841 CUBIC ANGSTROMS
DENSITY = 6.694 GRAMS/CC
A = 19.984 ANGSTROMS
B = 10.501 ANGSTROMS
C = 10.452 ANGSTROMS
ALPHA = 119.877 DEGREES
BETA = 89.963 DEGREES
GAMMA = 90.333 DEGREES
GRADIENT NORM = 31.12450 = 3.66806 PER ATOM
NO. OF FILLED LEVELS = 252
IONIZATION POTENTIAL = 8.739641 EV
HOMO LUMO ENERGIES (EV) = -8.740 -4.427
MOLECULAR WEIGHT = 7666.5420
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.18 GPa
Tv( 74) Pressure: 0.05 GPa
Tv( 75) Pressure: 0.86 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 38 MINUTES AND 45.551 SECONDS
COMPUTATION TIME = 38 MINUTES AND 7.493 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhenium(iii) tribromide (ReBr3) (ICSD 1707233)
h=-39.9 hr=crc
Br 0.03314213 +1 0.03899764 +1 -0.21319194 +1
Br 3.28532351 +1 0.05086168 +1 -0.24710284 +1
Br 1.65863571 +1 2.85871669 +1 -0.22039371 +1
Br -1.98755010 +1 -1.08563246 +1 -2.57128330 +1
Br -5.24878188 +1 -1.08580240 +1 -2.53092680 +1
Br -3.60532617 +1 -3.89451791 +1 -2.56670186 +1
Br -5.17355725 +1 3.03539654 +1 6.50450518 +1
Br -1.90799420 +1 3.02723534 +1 6.46431645 +1
Br -3.55544247 +1 5.83743298 +1 6.50028925 +1
Br 3.18643892 +1 1.92901519 +1 -15.99316061 +1
Br -0.07095370 +1 1.94556396 +1 -15.94969837 +1
Br 1.57813191 +1 -0.86926778 +1 -15.98393145 +1
Br -5.18482235 +1 -2.99563107 +1 -6.88416933 +1
Br -1.93189230 +1 -2.98988267 +1 -6.92202843 +1
Br -3.56666900 +1 -0.18151509 +1 -6.88894433 +1
Br -2.01152693 +1 4.94710928 +1 -9.26643811 +1
Br -5.25219553 +1 4.92873190 +1 -9.23406680 +1
Br -3.63442158 +1 2.11917346 +1 -9.25823224 +1
Br -6.11219877 +1 -3.48750482 +1 -0.39846936 +1
Br -1.08203973 +1 -3.48431453 +1 -0.41517407 +1
Br -3.61154631 +1 0.86848915 +1 -0.39603530 +1
Br 4.15756448 +1 2.45107320 +1 -2.40336633 +1
Br -0.87279569 +1 2.44535705 +1 -2.35623067 +1
Br 1.65618525 +1 -1.91050923 +1 -2.40364028 +1
Br -0.92360160 +1 -0.46763964 +1 -13.81898713 +1
Br 4.10550873 +1 -0.45978686 +1 -13.84108396 +1
Br 1.58397459 +1 3.89191485 +1 -13.81947739 +1
Br -1.06112221 +1 5.43728102 +1 4.32569593 +1
Br -6.08699527 +1 5.42782558 +1 4.35814970 +1
Br -3.56501425 +1 1.07811122 +1 4.33420347 +1
Br -6.12961743 +1 2.54644127 +1 -7.06137774 +1
Br -1.09251832 +1 2.54979872 +1 -7.12765225 +1
Br -3.62096240 +1 6.90383410 +1 -7.08706875 +1
Br -1.06615709 +1 -0.60624525 +1 -9.08117993 +1
Br -6.09885860 +1 -0.60888208 +1 -9.04232102 +1
Br -3.57218310 +1 -4.95659113 +1 -9.04859364 +1
Br -1.88866547 +1 -1.06070455 +1 2.13696698 +1
Br -5.27531317 +1 -1.07429858 +1 2.18485956 +1
Br -3.57607148 +1 -3.99642565 +1 2.14738263 +1
Br -0.06436109 +1 0.01211398 +1 -4.92260014 +1
Br 3.30530953 +1 0.02926684 +1 -4.96577066 +1
Br 1.62812947 +1 2.95872105 +1 -4.93458421 +1
Br 3.29592173 +1 1.95638439 +1 -11.27767424 +1
Br -0.07575039 +1 1.96235115 +1 -11.23864326 +1
Br 1.61831542 +1 -0.96818304 +1 -11.26907216 +1
Br -5.27851355 +1 3.01412157 +1 1.79126188 +1
Br -1.90302667 +1 3.02381214 +1 1.75377307 +1
Br -3.58525919 +1 5.93273216 +1 1.78450989 +1
Br -1.90179921 +1 4.98106598 +1 -4.55134867 +1
Br -5.26675119 +1 4.96010858 +1 -4.51253795 +1
Br -3.59443089 +1 2.04197129 +1 -4.54903063 +1
Br -5.28888941 +1 -3.03689399 +1 -11.59974539 +1
Br -1.91363806 +1 -3.01922137 +1 -11.64197792 +1
Br -3.60028479 +1 -0.10189486 +1 -11.59909360 +1
Re -2.41722452 +1 -1.34970627 +1 -0.14892005 +1
Re -4.78447777 +1 -1.35282302 +1 -0.10830876 +1
Re -3.59617776 +1 -3.39964950 +1 -0.13956977 +1
Re 0.46032048 +1 0.30995821 +1 -2.63756007 +1
Re 2.82684145 +1 0.31633768 +1 -2.66863790 +1
Re 1.63839610 +1 2.36222529 +1 -2.64893235 +1
Re 2.76776734 +1 1.67462765 +1 -13.56563630 +1
Re 0.40088193 +1 1.66926323 +1 -13.53273707 +1
Re 1.59040836 +1 -0.37641973 +1 -13.55653457 +1
Re -4.75252889 +1 3.29229668 +1 4.07802845 +1
Re -2.38536343 +1 3.29909716 +1 4.04853680 +1
Re -3.57613760 +1 5.34425231 +1 4.07357947 +1
Re -2.42440742 +1 4.68420172 +1 -6.83537957 +1
Re -4.79079268 +1 4.68030683 +1 -6.81220251 +1
Re -3.60468143 +1 2.63319114 +1 -6.83658837 +1
Re -4.76731576 +1 -2.74253701 +1 -9.31451361 +1
Re -2.39998058 +1 -2.74103582 +1 -9.34623913 +1
Re -3.58652807 +1 -0.69323316 +1 -9.30938986 +1
Tv 0.13242604 +1 -0.04751244 +1 19.98340147 +1
Tv 10.50061734 +1 -0.00224958 +1 -0.13066612 +1
Tv -5.20841605 +1 -9.06140728 +1 0.01969979 +1