SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 02:02:44 2021
No. of days remaining = 364
Empirical Formula: Al16 Br48 = 64 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Aluminum tribromide (AlBr3)
H=-122.2 hr=nist
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1893.36776 KCAL/MOL = -7921.85069 KJ/MOL
H.o.F. per unit cell = -118.33548 KCAL, for 16 unit cells, unit cell = Al1 Br3
TOTAL ENERGY = -11806.14892 EV
ELECTRONIC ENERGY = -32074694.82147 EV
CORE-CORE REPULSION = 32062888.67256 EV
VOLUME OF UNIT CELL = 428.014 CUBIC ANGSTROMS
DENSITY = 4.139 GRAMS/CC
A = 9.367 ANGSTROMS
B = 6.398 ANGSTROMS
C = 7.198 ANGSTROMS
ALPHA = 89.767 DEGREES
BETA = 82.859 DEGREES
GAMMA = 89.680 DEGREES
VOLUME OF CLUSTER = 1712.05512 ANGSTROMS**3 = 1031.023 CM**3/MOLE
GRADIENT NORM = 4.19699 = 0.52462 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.228445 EV
HOMO LUMO ENERGIES (EV) = -9.228 -0.353
MOLECULAR WEIGHT = 4267.0966
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.02 GPa
Tv( 66) Pressure: 0.13 GPa
Tv( 67) Pressure: 0.01 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 1 MINUTE AND 39.655 SECONDS
COMPUTATION TIME = 1 MINUTE AND 38.818 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Aluminum tribromide (AlBr3)
H=-122.2 hr=nist
Al -0.06302408 +1 0.36837353 +1 0.16843149 +1
Al -0.40066624 +1 -0.27034831 +1 -3.12321149 +1
Al -5.22318538 +1 -2.64796677 +1 0.61713904 +1
Br -6.47837011 +1 -0.72729145 +1 1.16385529 +1
Br 1.42061744 +1 0.28486494 +1 -1.66372784 +1
Br -3.35317542 +1 -1.75965987 +1 1.82825793 +1
Br -1.88346295 +1 -0.18746348 +1 -1.28985533 +1
Br -5.20301270 +1 0.04132247 +1 4.40838604 +1
Br -0.07761452 +1 -2.30710070 +1 -3.63216246 +1
Br -4.63506536 +1 -2.51637790 +1 -1.42003058 +1
Br -0.38590336 +1 2.40419474 +1 0.67863342 +1
Br -3.84340765 +1 1.78603949 +1 1.25743111 +1
Br -0.73965853 +1 1.42047729 +1 -4.34421158 +1
Br -5.97351009 +1 -4.27773348 +1 1.73366740 +1
Br 0.27952602 +1 -1.31865539 +1 1.39246811 +1
Al -4.60807217 +1 0.16212382 +1 2.37328893 +1
Al 0.59699960 +1 5.57323867 +1 -3.50260949 +1
Al 0.24769841 +1 4.93433509 +1 -6.79285562 +1
Al -4.55324784 +1 2.56215437 +1 -3.05035110 +1
Br -5.80493326 +1 4.48467211 +1 -2.50643798 +1
Br 2.07212432 +1 5.48662207 +1 -5.33834204 +1
Br -2.68144603 +1 3.45068467 +1 -1.84361205 +1
Br -1.22790931 +1 5.01754790 +1 -4.95554407 +1
Br -4.52857222 +1 5.24625954 +1 0.73854919 +1
Br 0.57829024 +1 2.90045685 +1 -7.30541977 +1
Br -3.96291842 +1 2.68345678 +1 -5.08671032 +1
Br 0.26755613 +1 7.60857344 +1 -2.99547613 +1
Br -3.18074446 +1 6.99769638 +1 -2.41551291 +1
Br -0.10545392 +1 6.62620219 +1 -8.00719891 +1
Br -5.32018244 +1 0.94321220 +1 -1.92947950 +1
Br 0.94829323 +1 3.88797532 +1 -2.27977103 +1
Al -3.93505380 +1 5.37263526 +1 -1.29564451 +1
Al 3.32722699 +1 3.76585578 +1 5.53108173 +1
Al 2.99251278 +1 3.13527293 +1 2.23842855 +1
Al -1.83455326 +1 0.74233812 +1 5.97744224 +1
Br -3.08923939 +1 2.66512028 +1 6.52379274 +1
Br 4.81201102 +1 3.68768688 +1 3.69766644 +1
Br 0.03416742 +1 1.62973620 +1 7.18919544 +1
Br 1.50863314 +1 3.21286198 +1 4.07091599 +1
Br -1.81021381 +1 3.43252416 +1 9.76972745 +1
Br 3.31479268 +1 1.09797184 +1 1.72899004 +1
Br -1.24194201 +1 0.87612267 +1 3.94219538 +1
Br 3.00177940 +1 5.80017768 +1 6.04477454 +1
Br -0.45618059 +1 5.17429679 +1 6.61331683 +1
Br 2.65409414 +1 4.82442148 +1 1.01525103 +1
Br -2.58677829 +1 -0.88745423 +1 7.09317256 +1
Br 3.67029102 +1 2.07468585 +1 6.75035541 +1
Al -1.22008320 +1 3.55241336 +1 7.73340679 +1
Al 3.98693907 +1 8.97685390 +1 1.86028543 +1
Al 3.63762002 +1 8.33886016 +1 -1.43089241 +1
Al -1.16352325 +1 5.95354286 +1 2.30893824 +1
Br -2.41441117 +1 7.87739249 +1 2.85400135 +1
Br 5.46193547 +1 8.88777143 +1 0.02309991 +1
Br 0.70758322 +1 6.84090989 +1 3.51740035 +1
Br 2.16327068 +1 8.41948409 +1 0.40753440 +1
Br -1.13717947 +1 8.63611492 +1 6.10073461 +1
Br 3.96869950 +1 6.30430390 +1 -1.94249190 +1
Br -0.56801049 +1 6.07797746 +1 0.27440869 +1
Br 3.65488754 +1 11.01117021 +1 2.36704428 +1
Br 0.20748783 +1 10.38760434 +1 2.94405740 +1
Br 3.28581729 +1 10.02771511 +1 -2.64962726 +1
Br -1.93088290 +1 4.33246848 +1 3.42570177 +1
Br 4.33971859 +1 7.28959909 +1 3.08232185 +1
Al -0.54521062 +1 8.76235809 +1 4.06585407 +1
Tv 8.69696538 +1 -2.62816372 +1 -2.27866847 +1
Tv 1.29927891 +1 10.40471321 +1 -7.33497768 +1
Tv 6.78898686 +1 6.78675161 +1 10.72767494 +1