SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 13:17:22 2021
No. of days remaining = 365
Empirical Formula: Os16 Br64 = 80 atoms
MERS=(1,1,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Osmium(iv) tetrabromide (OsBr4)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 574.86800 KCAL/MOL = 2405.24770 KJ/MOL
H.o.F. per unit cell = 35.92925 KCAL, for 16 unit cells, unit cell = Os1 Br4
TOTAL ENERGY = -20292.23287 EV
ELECTRONIC ENERGY = -46073837.22038 EV
CORE-CORE REPULSION = 46053544.98752 EV
VOLUME OF UNIT CELL = 1185.480 CUBIC ANGSTROMS
DENSITY = 5.713 GRAMS/CC
A = 11.791 ANGSTROMS
B = 14.731 ANGSTROMS
C = 6.826 ANGSTROMS
ALPHA = 91.057 DEGREES
BETA = 89.606 DEGREES
GAMMA = 90.165 DEGREES
VOLUME OF CLUSTER = 2370.96022 ANGSTROMS**3 = 1427.825 CM**3/MOLE
GRADIENT NORM = 4.79678 = 0.53630 PER ATOM
(SZ) = 0.000000
(S**2) = 19.006072
NO. OF ALPHA ELECTRONS = 288
NO. OF BETA ELECTRONS = 288
IONIZATION POTENTIAL = 9.249493 EV
ALPHA SOMO LUMO (EV) = -9.352 -4.107
BETA SOMO LUMO (EV) = -9.249 -4.037
MOLECULAR WEIGHT = 8157.0560
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.00 GPa
Tv( 82) Pressure: -0.00 GPa
Tv( 83) Pressure: 0.04 GPa
SCF CALCULATIONS = 37
WALL-CLOCK TIME = 1 HOUR 28 MINUTES AND 43.422 SECONDS
COMPUTATION TIME = 1 HOUR 27 MINUTES AND 26.425 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Osmium(iv) tetrabromide (OsBr4)
Os 0.11485257 +1 0.39491974 +1 -0.13556084 +1
Os -6.36049934 +1 1.54450038 +1 0.40355678 +1
Os -3.66894161 +1 -8.12325748 +1 -5.35725598 +1
Os -0.49958504 +1 -2.64152955 +1 2.74113434 +1
Os -1.74788175 +1 -7.21423921 +1 -1.86593841 +1
Os -5.77281126 +1 4.42599447 +1 -2.50097526 +1
Os -8.14987015 +1 -6.00924401 +1 -1.30745826 +1
Br -7.73080984 +1 -3.95009699 +1 0.55080933 +1
Br -5.43646194 +1 1.84610851 +1 -2.13429118 +1
Br -4.21543561 +1 -7.90053866 +1 -2.68748099 +1
Br 1.57010766 +1 -1.43915247 +1 1.50132252 +1
Br -0.22314787 +1 -1.64656174 +1 -1.92565755 +1
Br -3.97993694 +1 -5.34000287 +1 -5.83977424 +1
Br -3.66731783 +1 2.17797093 +1 1.39888572 +1
Br -9.55371693 +1 -4.01225405 +1 -3.19620603 +1
Br -5.98411083 +1 -7.10466902 +1 0.66632833 +1
Br -6.62191232 +1 4.39393201 +1 -0.03851019 +1
Br -1.23114628 +1 -7.50045058 +1 -4.52890685 +1
Br -1.92563888 +1 -1.07016200 +1 1.21433784 +1
Br -1.91921350 +1 1.43331511 +1 -2.05595573 +1
Br -2.99324047 +1 -8.11755688 +1 -7.80397792 +1
Br -6.93506728 +1 1.94971340 +1 2.83533580 +1
Br -5.97397352 +1 -4.46831298 +1 -2.84949689 +1
Br -4.06421015 +1 -3.99666720 +1 0.86230414 +1
Br -8.67147047 +1 1.29476384 +1 -0.35233723 +1
Br -3.23715677 +1 -10.54226821 +1 -5.00521281 +1
Br 0.03438643 +1 2.11501092 +1 1.58560135 +1
Br -2.37945662 +1 -3.49404388 +1 4.05706469 +1
Br 0.62482742 +1 -6.93223410 +1 -1.33278563 +1
Br -6.48016433 +1 6.89649521 +1 -2.82237474 +1
Br -8.05604898 +1 -7.86094485 +1 -2.90062679 +1
Br -9.94998362 +1 -6.91456032 +1 0.03715891 +1
Br -3.46902457 +1 4.94356757 +1 -1.87309296 +1
Br -2.24467687 +1 -4.83117977 +1 -2.21407815 +1
Br -0.42349960 +1 -4.47267995 +1 1.08802936 +1
Br 1.99283379 +1 1.28226820 +1 -1.40472484 +1
Br -6.05861125 +1 -8.36742471 +1 -5.85423267 +1
Br -5.76429010 +1 -0.80465626 +1 0.58476625 +1
Br -6.08031102 +1 -3.08554443 +1 3.75614033 +1
Os -5.94193091 +1 -4.99312791 +1 2.16450100 +1
Os 1.59839342 +1 -1.51270171 +1 6.09449207 +1
Os -4.78748356 +1 -0.40093175 +1 6.70443183 +1
Os -2.21606202 +1 -10.11318204 +1 1.04134672 +1
Os 0.85039535 +1 -4.47577569 +1 9.06368426 +1
Os -0.28550558 +1 -9.09619722 +1 4.51127560 +1
Os -4.20584456 +1 2.62405596 +1 3.89055696 +1
Os -6.51246216 +1 -7.75279054 +1 5.08250144 +1
Br -6.35983082 +1 -5.68002157 +1 6.79038625 +1
Br -3.86596829 +1 -0.22087837 +1 4.32185621 +1
Br -2.76993727 +1 -9.76419312 +1 3.64910256 +1
Br 3.46073229 +1 -2.99617332 +1 7.36165579 +1
Br 1.33075755 +1 -3.67496006 +1 4.32448515 +1
Br -2.50127072 +1 -7.30212598 +1 0.56081659 +1
Br -2.26541700 +1 0.37246502 +1 7.74867802 +1
Br -8.04437230 +1 -6.26542850 +1 3.61160816 +1
Br -4.76730221 +1 -8.93923037 +1 6.60833761 +1
Br -5.05717553 +1 2.47680173 +1 6.32548567 +1
Br 0.23813539 +1 -9.41423254 +1 1.89622224 +1
Br -0.55384519 +1 -3.02205612 +1 7.53046742 +1
Br -0.26511039 +1 -0.44427381 +1 4.73639762 +1
Br -1.37542482 +1 -10.06687682 +1 -1.36250432 +1
Br -5.37825118 +1 -0.04396245 +1 9.29112908 +1
Br -4.42692466 +1 -6.40476634 +1 3.75392192 +1
Br -2.64739844 +1 -5.94914103 +1 7.15515328 +1
Br -7.13321127 +1 -0.62878787 +1 6.06193772 +1
Br -1.70770739 +1 -12.50172459 +1 1.41735261 +1
Br 1.47517551 +1 0.16783888 +1 7.87128943 +1
Br -1.03446115 +1 -5.44178242 +1 10.35403230 +1
Br 2.07934497 +1 -8.84944392 +1 5.09662823 +1
Br -4.77791434 +1 5.00122728 +1 3.57768521 +1
Br -6.42672532 +1 -9.59781194 +1 3.42835837 +1
Br -8.42142568 +1 -8.74047910 +1 6.35045733 +1
Br -1.85196131 +1 2.93084075 +1 4.53781959 +1
Br -0.72856184 +1 -6.70561286 +1 4.17340768 +1
Br 1.07570059 +1 -6.31474703 +1 7.44821645 +1
Br 3.40096711 +1 -0.54342202 +1 4.72169135 +1
Br -4.56369001 +1 -10.44878963 +1 0.40548319 +1
Br -4.25734451 +1 -2.75435768 +1 7.02230996 +1
Br -4.59458033 +1 -4.94802282 +1 10.08726104 +1
Os -4.56221459 +1 -6.84526205 +1 8.46954397 +1
Tv 9.49790900 +1 -5.85096012 +1 -3.81982934 +1
Tv 8.09906273 +1 12.20330510 +1 1.57653922 +1
Tv 2.87514207 +1 -3.86250590 +1 12.77534653 +1