SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 02:27:07 2021
No. of days remaining = 364
Empirical Formula: Al32 As32 = 64 atoms
XYZ MERS=(4,4,4) BCC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Aluminum arsenide (AlAs)
h=-35.4 hr=crcsemi
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -860.51481 KCAL/MOL = -3600.39395 KJ/MOL
H.o.F. per unit cell = -26.89109 KCAL, for 32 unit cells, unit cell = Al1 As1
TOTAL ENERGY = -6249.15109 EV
ELECTRONIC ENERGY = -15043713.71648 EV
CORE-CORE REPULSION = 15037464.56539 EV
VOLUME OF UNIT CELL = 22.537 CUBIC ANGSTROMS
DENSITY = 3.754 GRAMS/CC
A = 5.651 ANGSTROMS
B = 5.649 ANGSTROMS
C = 5.648 ANGSTROMS
ALPHA = 89.993 DEGREES
BETA = 90.007 DEGREES
GAMMA = 89.995 DEGREES
VOLUME OF CLUSTER = 1442.39842 ANGSTROMS**3 = 868.632 CM**3/MOLE
GRADIENT NORM = 11.10572 = 1.38822 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.236771 EV
HOMO LUMO ENERGIES (EV) = -10.237 -2.507
MOLECULAR WEIGHT = 3260.9005
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.12 GPa
Tv( 66) Pressure: 0.37 GPa
Tv( 67) Pressure: 0.20 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 27 MINUTES AND 18.314 SECONDS
COMPUTATION TIME = 27 MINUTES AND 1.751 SECONDS
FINAL GEOMETRY OBTAINED
XYZ MERS=(4,4,4) BCC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Aluminum arsenide (AlAs)
h=-35.4 hr=crcsemi
Al 0.01450960 +1 0.00621122 +1 -0.00371998 +1
As -2.43152302 +1 0.00992090 +1 -0.00597621 +1
Al 3.28020862 +1 4.61799393 +1 -0.00522947 +1
As 0.83189160 +1 4.61646529 +1 -0.00606711 +1
Al 3.28139736 +1 1.15686942 +1 -2.00176429 +1
As 0.83457297 +1 1.15616420 +1 -2.00131688 +1
Al 6.54375499 +1 5.76775217 +1 -2.00057844 +1
As 4.09795937 +1 5.77103197 +1 -2.00155876 +1
Al 3.27550115 +1 -2.30380999 +1 -3.99724616 +1
As 0.82886353 +1 -2.30490585 +1 -3.99717844 +1
Al 6.54370448 +1 2.30691768 +1 -3.99997187 +1
As 4.09791389 +1 2.30887194 +1 -3.99870192 +1
Al 6.54108063 +1 -1.15653797 +1 -5.99350407 +1
As 4.09435978 +1 -1.15081076 +1 -5.99405681 +1
Al 9.80896505 +1 3.45929164 +1 -5.99982916 +1
As 7.36084653 +1 3.45879945 +1 -5.99960694 +1
Al 3.27542688 +1 1.15716542 +1 1.99472586 +1
As 0.82854229 +1 1.15771346 +1 1.99506214 +1
Al 6.53990351 +1 5.76769032 +1 1.99460727 +1
As 4.09432767 +1 5.77164259 +1 1.99273099 +1
Al 3.27316194 +1 -2.30424904 +1 -0.00225256 +1
As 0.82423383 +1 -2.30398697 +1 -0.00065529 +1
Al 6.54040236 +1 2.30826949 +1 -0.00295663 +1
As 4.09260667 +1 2.31066300 +1 -0.00201207 +1
Al 6.53733783 +1 -1.15309800 +1 -1.99954490 +1
As 4.08986064 +1 -1.15188944 +1 -1.99898976 +1
Al 9.80462824 +1 3.46051823 +1 -2.00088934 +1
As 7.35817716 +1 3.45938011 +1 -1.99976308 +1
Al 6.53518980 +1 -4.61750752 +1 -3.99291716 +1
As 4.08943546 +1 -4.61181260 +1 -3.99559109 +1
Al 9.80169839 +1 -0.00261775 +1 -3.99673761 +1
As 7.35567243 +1 -0.00133953 +1 -3.99578280 +1
Al 3.26967821 +1 -2.30537346 +1 3.99356842 +1
As 0.82175355 +1 -2.30182891 +1 3.99596894 +1
Al 6.53610324 +1 2.30673669 +1 3.99318663 +1
As 4.08911091 +1 2.31250547 +1 3.99232520 +1
Al 6.53346781 +1 -1.15345001 +1 1.99635317 +1
As 4.08718577 +1 -1.15072336 +1 1.99581515 +1
Al 9.79978118 +1 3.45858655 +1 1.99496259 +1
As 7.35269737 +1 3.46062810 +1 1.99556194 +1
Al 6.53149076 +1 -4.61280130 +1 0.00157927 +1
As 4.08427174 +1 -4.61278560 +1 -0.00123107 +1
Al 9.79747670 +1 -0.00033169 +1 0.00095317 +1
As 7.35132294 +1 0.00012350 +1 -0.00036312 +1
Al 9.79545623 +1 -3.46247371 +1 -1.99645111 +1
As 7.34936874 +1 -3.46216556 +1 -1.99535173 +1
Al 13.06430117 +1 1.14616331 +1 -1.99530493 +1
As 10.61576591 +1 1.14972973 +1 -1.99701510 +1
Al 6.53112992 +1 -1.15292449 +1 5.99239052 +1
As 4.08446535 +1 -1.14834622 +1 5.98958289 +1
Al 9.79757917 +1 3.46193716 +1 5.99346981 +1
As 7.34933790 +1 3.46147900 +1 5.99373098 +1
Al 6.52915911 +1 -4.61599296 +1 3.99666704 +1
As 4.08312868 +1 -4.61175187 +1 3.99543000 +1
Al 9.79491528 +1 -0.00007579 +1 3.99537829 +1
As 7.34810945 +1 -0.00020237 +1 3.99402904 +1
Al 9.79296847 +1 -3.45999250 +1 2.00086432 +1
As 7.34672818 +1 -3.46084727 +1 1.99951806 +1
Al 13.06009043 +1 1.14822559 +1 1.99860519 +1
As 10.61285133 +1 1.15127707 +1 1.99784618 +1
Al 9.79191295 +1 -6.91950582 +1 0.00185809 +1
As 7.34594477 +1 -6.92063393 +1 0.00142234 +1
Al 13.05878894 +1 -2.31400338 +1 0.00200218 +1
As 10.60974909 +1 -2.30853533 +1 0.00080533 +1
Tv 6.53408701 +1 9.22191328 +1 0.00070588 +1
Tv 6.52518151 +1 -4.62151480 +1 -7.98116122 +1
Tv 6.51120544 +1 -4.61582106 +1 7.99417828 +1