SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 11:35:49 2021
No. of days remaining = 363
Empirical Formula: Nb16 Br80 = 96 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium(v) pentabromide (NbBr5) (ICSD 67298)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2468.55362 KCAL/MOL = -10328.42837 KJ/MOL
H.o.F. per unit cell = -154.28460 KCAL, for 16 unit cells, unit cell = Nb1 Br5
TOTAL ENERGY = -20080.41972 EV
ELECTRONIC ENERGY = -72450779.99947 EV
CORE-CORE REPULSION = 72430699.57975 EV
VOLUME OF UNIT CELL = 1403.272 CUBIC ANGSTROMS
DENSITY = 4.662 GRAMS/CC
A = 6.132 ANGSTROMS
B = 18.612 ANGSTROMS
C = 12.320 ANGSTROMS
ALPHA = 93.409 DEGREES
BETA = 90.646 DEGREES
GAMMA = 90.597 DEGREES
VOLUME OF CLUSTER = 2806.54345 ANGSTROMS**3 = 1690.139 CM**3/MOLE
GRADIENT NORM = 13.85967 = 1.41455 PER ATOM
NO. OF FILLED LEVELS = 320
IONIZATION POTENTIAL = 9.238667 EV
HOMO LUMO ENERGIES (EV) = -9.239 -1.533
MOLECULAR WEIGHT = 7878.8224
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.03 GPa
Tv( 98) Pressure: -0.17 GPa
Tv( 99) Pressure: 0.20 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 51 MINUTES AND 33.754 SECONDS
COMPUTATION TIME = 51 MINUTES AND 11.280 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Niobium(v) pentabromide (NbBr5) (ICSD 67298)
Nb -0.24323736 +1 -0.08365013 +1 -0.50253551 +1
Nb -1.38613009 +1 -5.16784680 +1 -6.21609972 +1
Nb 2.04960376 +1 -8.97737643 +1 -2.68671637 +1
Nb 10.73973081 +1 -9.46362722 +1 -2.63767929 +1
Nb 4.50894874 +1 -12.89064025 +1 -2.11086764 +1
Nb 7.79778858 +1 -5.96150414 +1 -1.84391182 +1
Nb 2.23328864 +1 -3.98803130 +1 0.04740642 +1
Nb -4.34140401 +1 -1.67615528 +1 -5.39036612 +1
Br 1.29352478 +1 -2.07085312 +1 1.41594354 +1
Br -1.60443970 +1 -2.66970678 +1 -6.59813998 +1
Br 2.98122319 +1 -10.90686446 +1 -4.04338845 +1
Br 8.00856806 +1 -8.45856947 +1 -1.44547112 +1
Br 0.66199301 +1 -1.99055505 +1 -1.90998896 +1
Br -4.17674373 +1 -4.17888060 +1 -5.00126239 +1
Br 3.61358699 +1 -10.96816134 +1 -0.71960920 +1
Br 10.58605232 +1 -6.96339527 +1 -3.04345043 +1
Br -1.96879993 +1 -1.70824986 +1 0.31090797 +1
Br -3.07048186 +1 -5.37047005 +1 -8.06936420 +1
Br 4.43011803 +1 -8.17620665 +1 -2.63522103 +1
Br 11.22060411 +1 -8.89238796 +1 -0.24735659 +1
Br 6.24024894 +1 -11.27643954 +1 -2.93461315 +1
Br 9.47856553 +1 -5.75456732 +1 0.01262753 +1
Br -0.14514072 +1 -4.79561316 +1 -0.01568304 +1
Br -4.81753397 +1 -2.23263803 +1 -7.78517523 +1
Br 9.11253168 +1 -9.68115989 +1 -4.54316076 +1
Br 0.36946938 +1 -10.65000457 +1 -1.86006405 +1
Br -0.94727804 +1 -4.54803311 +1 -3.82637930 +1
Br 2.12459691 +1 0.76019233 +1 -0.49622201 +1
Br -2.71072594 +1 -1.46995278 +1 -3.48606799 +1
Br 3.90531261 +1 -2.30564417 +1 -0.77149211 +1
Br 7.36499661 +1 -6.60006182 +1 -4.23018900 +1
Br 2.13885340 +1 -13.72701503 +1 -2.11682805 +1
Br -1.42678481 +1 1.48704308 +1 -1.93072157 +1
Br -2.48466197 +1 -7.22613702 +1 -5.26551826 +1
Br 1.88205085 +1 -7.96727336 +1 -0.38824916 +1
Br 12.86151527 +1 -10.26877497 +1 -3.50403914 +1
Br 5.68675802 +1 -14.45542041 +1 -0.67094808 +1
Br 8.90832912 +1 -3.91320465 +1 -2.79989437 +1
Br 2.40922689 +1 -4.98479209 +1 -2.25706094 +1
Br -6.46518304 +1 -0.89619919 +1 -4.50712741 +1
Br -3.24959889 +1 0.39615146 +1 -6.29588980 +1
Br 3.31808731 +1 -5.47415620 +1 1.64905354 +1
Br 5.66792691 +1 -5.35838392 +1 -0.82332022 +1
Br 4.66579423 +1 -13.91235496 +1 -4.40019791 +1
Br 9.63773991 +1 -11.52007331 +1 -1.70859550 +1
Br 0.97151315 +1 -7.48484160 +1 -4.28496796 +1
Br 0.74236054 +1 -5.76709048 +1 -7.24179218 +1
Br -0.39858342 +1 0.92882601 +1 1.79139581 +1
Nb -2.40804781 +1 -1.91502311 +1 4.96051037 +1
Nb -3.53415160 +1 -6.99344686 +1 -0.80078087 +1
Nb -0.12061266 +1 -10.79988635 +1 2.76628637 +1
Nb 8.57271317 +1 -11.28578389 +1 2.80176049 +1
Nb 2.34897878 +1 -14.70677000 +1 3.32563211 +1
Nb 5.64439565 +1 -7.77615285 +1 3.57585551 +1
Nb 0.07406058 +1 -5.81665224 +1 5.51215018 +1
Nb -6.49319807 +1 -3.50184522 +1 0.01841081 +1
Br -0.86063875 +1 -3.89656431 +1 6.88146623 +1
Br -3.75355110 +1 -4.49606180 +1 -1.18876578 +1
Br 0.79172215 +1 -12.73667480 +1 1.40712936 +1
Br 5.83571940 +1 -10.27701825 +1 3.95618679 +1
Br -1.51250146 +1 -3.83317500 +1 3.56363364 +1
Br -6.32388538 +1 -6.00333216 +1 0.40614149 +1
Br 1.46100933 +1 -12.78122772 +1 4.71816650 +1
Br 8.43473672 +1 -8.78252970 +1 2.40809830 +1
Br -4.13072284 +1 -3.53774897 +1 5.78427854 +1
Br -5.21676468 +1 -7.19532354 +1 -2.65676275 +1
Br 2.25881600 +1 -9.99926347 +1 2.79108608 +1
Br 9.02600038 +1 -10.73147695 +1 5.20227268 +1
Br 4.06702405 +1 -13.09047289 +1 2.47817351 +1
Br 7.30051807 +1 -7.59133659 +1 5.45434789 +1
Br -2.30291745 +1 -6.63062783 +1 5.47824459 +1
Br -6.96245230 +1 -4.05947549 +1 -2.37692661 +1
Br 6.96777003 +1 -11.48481775 +1 0.87542850 +1
Br -1.79631226 +1 -12.47151969 +1 3.60538000 +1
Br -3.09336694 +1 -6.35786153 +1 1.58306143 +1
Br -0.04070744 +1 -1.07306108 +1 4.96384718 +1
Br -4.86437346 +1 -3.28876968 +1 1.92199036 +1
Br 1.74561037 +1 -4.13517101 +1 4.69069998 +1
Br 5.22947540 +1 -8.39957228 +1 1.18126888 +1
Br -0.01903364 +1 -15.54809671 +1 3.35085562 +1
Br -3.59589117 +1 -0.35614903 +1 3.52210858 +1
Br -4.63832782 +1 -9.04410658 +1 0.15534662 +1
Br -0.27148824 +1 -9.79017888 +1 5.06632871 +1
Br 10.70147667 +1 -12.08617972 +1 1.94859738 +1
Br 3.54825267 +1 -16.25643568 +1 4.76403651 +1
Br 6.77035886 +1 -5.72848299 +1 2.63566892 +1
Br 0.23475759 +1 -6.80870845 +1 3.20560056 +1
Br -8.61735708 +1 -2.71954015 +1 0.90165466 +1
Br -5.38722686 +1 -1.44065442 +1 -0.89526653 +1
Br 1.18115605 +1 -7.29629280 +1 7.10014853 +1
Br 3.51217377 +1 -7.18798805 +1 4.59763731 +1
Br 2.48071298 +1 -15.73218373 +1 1.03738046 +1
Br 7.45403105 +1 -13.34389887 +1 3.70406077 +1
Br -1.20264019 +1 -9.31664988 +1 1.16295805 +1
Br -1.39638817 +1 -7.59638154 +1 -1.80527839 +1
Br -2.55815310 +1 -0.91038195 +1 7.25752464 +1
Tv -4.30530306 +1 -3.63157172 +1 10.89332291 +1
Tv -9.55104134 +1 15.91986160 +1 1.31408145 +1
Tv 10.02942939 +1 4.71647301 +1 5.37994178 +1