SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.053M) Wed Feb 24 11:06:16 2021 No. of days remaining = 363 Empirical Formula: Nb16 F80 = 96 atoms MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Niobium(v) pentafluoride (NbF5) (ICSD 26647) h=-433.5 hr=crc GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -6752.13350 KCAL/MOL = -28250.92655 KJ/MOL H.o.F. per unit cell = -422.00834 KCAL, for 16 unit cells, unit cell = Nb1 F5 TOTAL ENERGY = -39554.15428 EV ELECTRONIC ENERGY = -49786753.16308 EV CORE-CORE REPULSION = 49747199.00880 EV VOLUME OF UNIT CELL = 1317.871 CUBIC ANGSTROMS DENSITY = 1.894 GRAMS/CC A = 4.353 ANGSTROMS B = 21.726 ANGSTROMS C = 14.450 ANGSTROMS ALPHA = 77.289 DEGREES BETA = 97.049 DEGREES GAMMA = 86.585 DEGREES VOLUME OF CLUSTER = 2635.74113 ANGSTROMS**3 = 1587.279 CM**3/MOLE GRADIENT NORM = 4.81601 = 0.49153 PER ATOM NO. OF FILLED LEVELS = 320 IONIZATION POTENTIAL = 12.559869 EV HOMO LUMO ENERGIES (EV) = -12.560 -1.205 MOLECULAR WEIGHT = 3006.3744 Pressure required to constrain translation vectors Tv( 97) Pressure: -0.00 GPa Tv( 98) Pressure: 0.10 GPa Tv( 99) Pressure: -0.02 GPa SCF CALCULATIONS = 35 WALL-CLOCK TIME = 10 MINUTES AND 38.875 SECONDS COMPUTATION TIME = 10 MINUTES AND 35.866 SECONDS FINAL GEOMETRY OBTAINED MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Niobium(v) pentafluoride (NbF5) (ICSD 26647) h=-433.5 hr=crc Nb -2.48028871 +1 1.21697751 +1 -0.41046780 +1 Nb -6.54273109 +1 0.83069387 +1 0.43669278 +1 Nb 7.88052795 +1 -5.29059579 +1 0.54134967 +1 Nb 3.85147836 +1 -4.81492243 +1 -0.35773368 +1 Nb -4.25514073 +1 3.50031674 +1 1.55166451 +1 Nb -4.51930639 +1 -1.32659161 +1 -1.59750290 +1 Nb 5.64289466 +1 -2.56561233 +1 1.63027147 +1 Nb 5.84801390 +1 -7.40033478 +1 -1.52551984 +1 F -3.98550791 +1 2.32926833 +1 3.41691647 +1 F -4.13188384 +1 -0.43447205 +1 -3.32188158 +1 F 5.31029586 +1 -3.73602537 +1 3.48933051 +1 F 5.51118381 +1 -6.50689023 +1 -3.25608752 +1 F -5.68096068 +1 4.52442493 +1 1.10377261 +1 F -5.76425694 +1 -0.99106228 +1 0.98139736 +1 F 7.10107160 +1 -1.57060793 +1 1.21084063 +1 F 7.06563263 +1 -7.09648858 +1 1.09044272 +1 F -3.44647546 +1 5.03627250 +1 1.02099112 +1 F -3.53810757 +1 -2.63131685 +1 -2.35564558 +1 F -5.56039360 +1 -2.72633853 +1 -1.09292948 +1 F -4.44240446 +1 4.43738085 +1 3.28279742 +1 F 5.81865545 +1 -1.63823923 +1 3.36815548 +1 F 6.83764829 +1 -8.83370101 +1 -1.01345515 +1 F 4.83344871 +1 -8.67793899 +1 -2.28677664 +1 F 4.88099360 +1 -1.01051483 +1 1.08461356 +1 F -3.19565969 +1 3.05226793 +1 -0.09899076 +1 F -2.70730467 +1 -0.50449182 +1 -1.37984346 +1 F -6.10664724 +1 -0.31447693 +1 -1.17961829 +1 F -5.23005676 +1 2.33433025 +1 0.31266709 +1 F 6.60556807 +1 -3.75197944 +1 0.40451903 +1 F 7.46562199 +1 -6.45320303 +1 -1.06536011 +1 F 4.05216453 +1 -6.53537122 +1 -1.33011010 +1 F 4.59190730 +1 -2.99298802 +1 -0.03303793 +1 F -2.30999876 +1 2.32341870 +1 -2.05042251 +1 F -2.32548119 +1 -0.26284616 +1 0.84370735 +1 F -5.01380080 +1 0.82276030 +1 1.94602442 +1 F -6.98878546 +1 1.69080428 +1 -1.10098173 +1 F 8.34257032 +1 -4.44627684 +1 -1.00193453 +1 F 6.33457145 +1 -5.26683885 +1 2.03032462 +1 F 3.65223795 +1 -6.29821337 +1 0.88743639 +1 F 3.74100430 +1 -3.70707482 +1 -2.00050337 +1 F -1.27400969 +1 1.96595561 +1 0.90227844 +1 F -0.81546590 +1 0.83034742 +1 -1.00666955 +1 F -8.03304521 +1 -0.17574650 +1 0.32797431 +1 F -7.66747558 +1 2.08443582 +1 1.11505929 +1 F 9.00552867 +1 -4.03394647 +1 1.21707801 +1 F 9.36899383 +1 -6.30105211 +1 0.46568447 +1 F 2.18533014 +1 -5.15950615 +1 -0.97969867 +1 F 2.63552703 +1 -4.06324913 +1 0.94727873 +1 Nb -1.62290605 +1 -0.04613659 +1 -5.56294400 +1 Nb -5.69310891 +1 -0.43859525 +1 -4.71581339 +1 Nb 7.10520498 +1 -6.54370872 +1 -4.62084433 +1 Nb 3.08046412 +1 -6.07130034 +1 -5.51840553 +1 Nb -3.65594383 +1 2.10152513 +1 -3.52738621 +1 Nb -3.91213589 +1 -2.71865962 +1 -6.67784007 +1 Nb 5.10679137 +1 -3.95791827 +1 -3.45428379 +1 Nb 5.31607556 +1 -8.79351032 +1 -6.60943058 +1 F -4.04222208 +1 1.21038116 +1 -1.80307427 +1 F -4.18385965 +1 -1.55020289 +1 -8.54039017 +1 F 5.44067133 +1 -4.86262709 +1 -1.72821764 +1 F 5.64884942 +1 -7.62426310 +1 -8.46914070 +1 F -2.40274810 +1 1.77216575 +1 -6.10826463 +1 F -2.48729182 +1 -3.75198686 +1 -6.24685961 +1 F 3.89520901 +1 -4.26345615 +1 -6.06313969 +1 F 3.85639701 +1 -9.78615793 +1 -6.19025551 +1 F -2.61943079 +1 3.50552950 +1 -4.03073947 +1 F -3.73233552 +1 -3.66009173 +1 -8.40849152 +1 F -4.72356880 +1 -4.25108333 +1 -6.13933949 +1 F -4.64162129 +1 3.40352460 +1 -2.76933330 +1 F 6.11149160 +1 -2.68223074 +1 -2.67770422 +1 F 6.07411477 +1 -10.34966404 +1 -6.06164294 +1 F 5.14076364 +1 -9.72065678 +1 -8.34563752 +1 F 4.11490374 +1 -2.52756898 +1 -3.97029450 +1 F -2.06307623 +1 1.09896411 +1 -3.94772211 +1 F -2.92652031 +1 -1.55930500 +1 -5.44231879 +1 F -4.96615853 +1 -2.26858586 +1 -5.02246548 +1 F -5.46879044 +1 1.28050081 +1 -3.74530530 +1 F 6.90120805 +1 -4.82477756 +1 -3.64496991 +1 F 6.37136948 +1 -8.36697343 +1 -4.94737736 +1 F 4.35751656 +1 -7.60840807 +1 -5.38118260 +1 F 3.49472271 +1 -4.91534062 +1 -3.90486731 +1 F -3.15425926 +1 -0.04355049 +1 -7.06971607 +1 F -1.18002118 +1 -0.90512282 +1 -4.02346019 +1 F -5.86516593 +1 -1.54452782 +1 -3.07550227 +1 F -5.84055456 +1 1.04228160 +1 -5.97185689 +1 F 7.30625265 +1 -5.05895500 +1 -5.86515479 +1 F 7.21632731 +1 -7.64943593 +1 -2.97764175 +1 F 2.62009999 +1 -6.92183522 +1 -3.97767571 +1 F 4.62466517 +1 -6.09062559 +1 -7.01007384 +1 F -0.13276268 +1 0.96066341 +1 -5.45218735 +1 F -0.49295122 +1 -1.29382202 +1 -6.24289397 +1 F -6.89757511 +1 -1.18550392 +1 -6.03168690 +1 F -7.35978027 +1 -0.05500018 +1 -4.12289211 +1 F 8.76847134 +1 -6.19438783 +1 -3.99762942 +1 F 8.32341142 +1 -7.29391168 +1 -5.92371362 +1 F 1.95763294 +1 -7.32735163 +1 -6.19791524 +1 F 1.59082249 +1 -5.06402358 +1 -5.43187220 +1 Tv 0.05937831 +1 -1.67180063 +1 -8.54470318 +1 Tv 21.65484486 +1 1.08155851 +1 -1.37971760 +1 Tv 2.41891479 +1 14.21424964 +1 -0.95727067 +1