SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:47:00 2021
No. of days remaining = 364
Empirical Formula: B32 As32 = 64 atoms
MERS=(4,4,4) BCC XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Boron arsenide
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3213.28152 KCAL/MOL = -13444.36987 KJ/MOL
H.o.F. per unit cell = -100.41505 KCAL, for 32 unit cells, unit cell = B1 As1
TOTAL ENERGY = -6066.26836 EV
ELECTRONIC ENERGY = -27409844.41666 EV
CORE-CORE REPULSION = 27403778.14831 EV
VOLUME OF UNIT CELL = 13.255 CUBIC ANGSTROMS
DENSITY = 5.370 GRAMS/CC
A = 4.736 ANGSTROMS
B = 4.732 ANGSTROMS
C = 4.732 ANGSTROMS
ALPHA = 90.058 DEGREES
BETA = 90.019 DEGREES
GAMMA = 90.015 DEGREES
VOLUME OF CLUSTER = 848.34164 ANGSTROMS**3 = 510.883 CM**3/MOLE
GRADIENT NORM = 26.00852 = 3.25107 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 11.282481 EV
HOMO LUMO ENERGIES (EV) = -11.282 -4.309
MOLECULAR WEIGHT = 2743.4112
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.91 GPa
Tv( 66) Pressure: 1.22 GPa
Tv( 67) Pressure: 1.27 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 19 MINUTES AND 35.166 SECONDS
COMPUTATION TIME = 19 MINUTES AND 25.752 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(4,4,4) BCC XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Boron arsenide
B 0.07355837 +1 -0.00101899 +1 0.00493233 +1
As 2.12295381 +1 -0.00130288 +1 0.00174307 +1
B 2.81240425 +1 3.86196005 +1 -0.00131856 +1
As 4.86150059 +1 3.86115244 +1 -0.00447774 +1
B 2.80549582 +1 0.96248127 +1 -1.67441913 +1
As 4.85414936 +1 0.96093980 +1 -1.67615252 +1
B 5.54368132 +1 4.82493358 +1 -1.68082762 +1
As 7.59272997 +1 4.82402491 +1 -1.68283089 +1
B 2.79655904 +1 -1.93887873 +1 -3.34537261 +1
As 4.84573817 +1 -1.93949892 +1 -3.34780066 +1
B 5.53509226 +1 1.92434174 +1 -3.35135806 +1
As 7.58438042 +1 1.92298194 +1 -3.35384555 +1
B 5.52802088 +1 -0.97519335 +1 -5.02284588 +1
As 7.57643436 +1 -0.97632180 +1 -5.02567191 +1
B 8.26624160 +1 2.88731214 +1 -5.02925455 +1
As 10.31500461 +1 2.88678440 +1 -5.03260274 +1
B 2.80954901 +1 0.96584185 +1 1.67508268 +1
As 4.85829130 +1 0.96364900 +1 1.67222072 +1
B 5.54755702 +1 4.82720152 +1 1.66916976 +1
As 7.59706873 +1 4.82660508 +1 1.66562143 +1
B 2.80190247 +1 -1.93635526 +1 0.00350301 +1
As 4.85126929 +1 -1.93675594 +1 0.00039080 +1
B 5.53987245 +1 1.92643903 +1 -0.00328161 +1
As 7.58947117 +1 1.92503530 +1 -0.00581337 +1
B 5.53312129 +1 -0.97287726 +1 -1.67565587 +1
As 7.58163208 +1 -0.97494290 +1 -1.67810283 +1
B 8.27137491 +1 2.88864306 +1 -1.68146695 +1
As 10.32050883 +1 2.88822363 +1 -1.68446036 +1
B 5.52441255 +1 -3.87425346 +1 -3.34613096 +1
As 7.57349407 +1 -3.87396600 +1 -3.34944517 +1
B 8.26251662 +1 -0.01134776 +1 -3.35272803 +1
As 10.31172479 +1 -0.01217242 +1 -3.35527272 +1
B 2.80577781 +1 -1.93282732 +1 3.35164472 +1
As 4.85512856 +1 -1.93342517 +1 3.34850199 +1
B 5.54329558 +1 1.92920714 +1 3.34493259 +1
As 7.59295933 +1 1.92757925 +1 3.34185249 +1
B 5.53843342 +1 -0.97001460 +1 1.67332649 +1
As 7.58670507 +1 -0.97244218 +1 1.66965806 +1
B 8.27635048 +1 2.89109252 +1 1.66726160 +1
As 10.32543592 +1 2.89100225 +1 1.66308632 +1
B 5.53000054 +1 -3.87182055 +1 0.00136829 +1
As 7.57916761 +1 -3.87241511 +1 -0.00261398 +1
B 8.26789147 +1 -0.00985277 +1 -0.00529599 +1
As 10.31705773 +1 -0.01115830 +1 -0.00856978 +1
B 8.26099791 +1 -2.90763241 +1 -1.67636428 +1
As 10.30900008 +1 -2.90930737 +1 -1.67956202 +1
B 10.99904228 +1 0.95331864 +1 -1.68207559 +1
As 13.04768463 +1 0.95373197 +1 -1.68674655 +1
B 5.54199805 +1 -0.96630230 +1 5.02107041 +1
As 7.59007642 +1 -0.96918563 +1 5.01690041 +1
B 8.27914023 +1 2.89410308 +1 5.01383937 +1
As 10.32839288 +1 2.89423917 +1 5.00968236 +1
B 5.53437016 +1 -3.86791643 +1 3.34846871 +1
As 7.58308875 +1 -3.86912248 +1 3.34397773 +1
B 8.27194348 +1 -0.00715095 +1 3.34181977 +1
As 10.32089370 +1 -0.00717824 +1 3.33798222 +1
B 8.26725878 +1 -2.90561070 +1 1.66815463 +1
As 10.31439011 +1 -2.90698524 +1 1.66657757 +1
B 11.00417985 +1 0.95503897 +1 1.66211713 +1
As 13.05243225 +1 0.95643325 +1 1.65961259 +1
B 8.25800543 +1 -5.80633736 +1 -0.00193573 +1
As 10.30586827 +1 -5.80699701 +1 -0.00464426 +1
B 10.99668440 +1 -1.94542538 +1 -0.00869285 +1
As 13.04421267 +1 -1.94492182 +1 -0.01086667 +1
Tv 5.47718466 +1 7.72735484 +1 -0.01372131 +1
Tv 5.44625078 +1 -3.87516824 +1 -6.70029800 +1
Tv 5.46430884 +1 -3.86499258 +1 6.69058365 +1