SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 19:29:13 2021
No. of days remaining = 364
Empirical Formula: Ga32 As32 = 64 atoms
MERS=(4,4,4) BCC XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gallium arsenide (GaAs)
H=-17.0 HR=crc05 Ga-As = 2.448
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -543.89976 KCAL/MOL = -2275.67661 KJ/MOL
H.o.F. per unit cell = -16.99687 KCAL, for 32 unit cells, unit cell = Ga1 As1
TOTAL ENERGY = -6060.93003 EV
ELECTRONIC ENERGY = -15043122.75523 EV
CORE-CORE REPULSION = 15037061.82520 EV
VOLUME OF UNIT CELL = 22.522 CUBIC ANGSTROMS
DENSITY = 5.333 GRAMS/CC
A = 5.650 ANGSTROMS
B = 5.650 ANGSTROMS
C = 5.644 ANGSTROMS
ALPHA = 89.967 DEGREES
BETA = 89.987 DEGREES
GAMMA = 89.979 DEGREES
VOLUME OF CLUSTER = 1441.42305 ANGSTROMS**3 = 868.045 CM**3/MOLE
GRADIENT NORM = 4.61925 = 0.57741 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 7.137111 EV
HOMO LUMO ENERGIES (EV) = -7.137 -1.748
MOLECULAR WEIGHT = 4629.0112
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.06 GPa
Tv( 66) Pressure: 0.06 GPa
Tv( 67) Pressure: 0.08 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 52.266 SECONDS
COMPUTATION TIME = 51.999 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(4,4,4) BCC XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gallium arsenide (GaAs)
H=-17.0 HR=crc05 Ga-As = 2.448
Ga 0.00453353 +1 -0.00444242 +1 -0.00210538 +1
As 2.45036092 +1 -0.00879338 +1 -0.00070153 +1
Ga -3.26111704 +1 4.61206607 +1 -0.01200465 +1
As -0.81513153 +1 4.61045498 +1 -0.01258428 +1
Ga -3.26217300 +1 1.15521447 +1 1.98743399 +1
As -0.81735265 +1 1.15412302 +1 1.98897364 +1
Ga -6.52517011 +1 5.77115668 +1 1.97908178 +1
As -4.07886431 +1 5.76721140 +1 1.98194123 +1
Ga -3.26791033 +1 -2.29847504 +1 3.99457826 +1
As -0.82263149 +1 -2.29703571 +1 3.99338925 +1
Ga -6.52540133 +1 2.31481118 +1 3.98139018 +1
As -4.07984414 +1 2.31140663 +1 3.98034559 +1
Ga -6.53059150 +1 -1.13530587 +1 5.98745870 +1
As -4.08494466 +1 -1.13957764 +1 5.98708606 +1
Ga -9.78670555 +1 3.47205598 +1 5.97497825 +1
As -7.34073754 +1 3.47282043 +1 5.97476778 +1
Ga -3.25613699 +1 1.14688050 +1 -1.99744691 +1
As -0.81098759 +1 1.14746004 +1 -1.99887088 +1
Ga -6.52161602 +1 5.76339237 +1 -2.01347505 +1
As -4.07609648 +1 5.75897362 +1 -2.01157261 +1
Ga -3.26536457 +1 -2.30433155 +1 0.00483392 +1
As -0.81939796 +1 -2.30683961 +1 0.00254597 +1
Ga -6.52199575 +1 2.31019198 +1 -0.00636408 +1
As -4.07664420 +1 2.30637604 +1 -0.00845090 +1
Ga -6.52853625 +1 -1.14484136 +1 1.99792160 +1
As -4.08308626 +1 -1.14775815 +1 1.99689356 +1
Ga -9.78567141 +1 3.46778598 +1 1.98574265 +1
As -7.34056029 +1 3.46600028 +1 1.98513942 +1
Ga -6.52962047 +1 -4.59849752 +1 4.00034866 +1
As -4.08396552 +1 -4.60311959 +1 4.00169618 +1
Ga -9.79237380 +1 0.01035359 +1 3.99015537 +1
As -7.34673340 +1 0.01194651 +1 3.98944534 +1
Ga -3.26185307 +1 -2.31061568 +1 -3.98605207 +1
As -0.81623274 +1 -2.31260423 +1 -3.98789665 +1
Ga -6.51647318 +1 2.29958115 +1 -3.99458274 +1
As -4.07163665 +1 2.29466334 +1 -3.99573046 +1
Ga -6.52250495 +1 -1.14980514 +1 -1.99072472 +1
As -4.07795559 +1 -1.15517548 +1 -1.99337701 +1
Ga -9.78327047 +1 3.46182180 +1 -2.00379404 +1
As -7.33777580 +1 3.45895880 +1 -2.00452282 +1
Ga -6.52753656 +1 -4.60619076 +1 0.01006040 +1
As -4.08218042 +1 -4.60857854 +1 0.01152811 +1
Ga -9.78586687 +1 0.00712933 +1 -0.00016614 +1
As -7.34071906 +1 0.00674968 +1 0.00094162 +1
Ga -9.79008470 +1 -3.44995586 +1 2.00274884 +1
As -7.34489640 +1 -3.44954546 +1 2.00256112 +1
Ga -13.04847840 +1 1.16702715 +1 1.99091020 +1
As -10.60346527 +1 1.16341582 +1 1.99269608 +1
Ga -6.52097410 +1 -1.16034280 +1 -5.98360967 +1
As -4.07476472 +1 -1.16403727 +1 -5.98586965 +1
Ga -9.77452754 +1 3.45132434 +1 -5.99098901 +1
As -7.32927333 +1 3.45053068 +1 -5.99282552 +1
Ga -6.52335103 +1 -4.61179833 +1 -3.97936040 +1
As -4.07756981 +1 -4.61612850 +1 -3.97867993 +1
Ga -9.78110814 +1 -0.00406662 +1 -3.99061818 +1
As -7.33594960 +1 -0.00381323 +1 -3.99146479 +1
Ga -9.78463131 +1 -3.45488794 +1 -1.98892909 +1
As -7.33971516 +1 -3.45456574 +1 -1.98588090 +1
Ga -13.04332875 +1 1.15866421 +1 -2.00285545 +1
As -10.59799726 +1 1.15633722 +1 -1.99916231 +1
Ga -9.78827879 +1 -6.91129085 +1 0.01518623 +1
As -7.34137726 +1 -6.91195409 +1 0.01384683 +1
Ga -13.04634578 +1 -2.29498064 +1 0.00612256 +1
As -10.60126722 +1 -2.29750279 +1 0.00459608 +1
Tv -6.51956900 +1 9.23011272 +1 -0.02279492 +1
Tv -6.53449164 +1 -4.59066623 +1 7.99536301 +1
Tv -6.51910350 +1 -4.62111892 +1 -7.97220214 +1