SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 22:38:31 2021
No. of days remaining = 364
Empirical Formula: In32 As32 = 64 atoms
MERS=(4,4,4) BCC XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium arsenide (InAs)
H=-14.0 hr=crc05
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -455.73923 KCAL/MOL = -1906.81295 KJ/MOL
H.o.F. per unit cell = -14.24185 KCAL, for 32 unit cells, unit cell = In1 As1
TOTAL ENERGY = -5903.15254 EV
ELECTRONIC ENERGY = -14964681.43619 EV
CORE-CORE REPULSION = 14958778.28364 EV
VOLUME OF UNIT CELL = 27.858 CUBIC ANGSTROMS
DENSITY = 5.655 GRAMS/CC
A = 6.062 ANGSTROMS
B = 6.061 ANGSTROMS
C = 6.066 ANGSTROMS
ALPHA = 90.014 DEGREES
BETA = 89.961 DEGREES
GAMMA = 89.999 DEGREES
VOLUME OF CLUSTER = 1782.92407 ANGSTROMS**3 = 1073.701 CM**3/MOLE
GRADIENT NORM = 1.79861 = 0.22483 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 6.941481 EV
HOMO LUMO ENERGIES (EV) = -6.941 -1.261
MOLECULAR WEIGHT = 6071.7312
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.02 GPa
Tv( 66) Pressure: -0.00 GPa
Tv( 67) Pressure: -0.02 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 43.477 SECONDS
COMPUTATION TIME = 43.224 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(4,4,4) BCC XYZ CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium arsenide (InAs)
H=-14.0 hr=crc05
In 0.01597678 +1 -0.01580657 +1 0.02002244 +1
As 2.64133242 +1 -0.01934974 +1 0.02665352 +1
In -3.47847173 +1 4.93784191 +1 0.02024488 +1
As -0.85333655 +1 4.93403187 +1 0.02782424 +1
In -3.48711640 +1 1.22283614 +1 2.15692275 +1
As -0.86152134 +1 1.21858182 +1 2.16411003 +1
In -6.98223150 +1 6.17621860 +1 2.15839680 +1
As -4.35660161 +1 6.17110823 +1 2.16468703 +1
In -3.49653715 +1 -2.49231439 +1 4.29446218 +1
As -0.87147690 +1 -2.49651045 +1 4.30110468 +1
In -6.99095864 +1 2.46043188 +1 4.29403444 +1
As -4.36579768 +1 2.45652548 +1 4.30226452 +1
In -7.00007475 +1 -1.25493665 +1 6.43106382 +1
As -4.37432859 +1 -1.25819409 +1 6.43843844 +1
In -10.49449027 +1 3.69867960 +1 6.43159450 +1
As -7.86838109 +1 3.69480055 +1 6.43807260 +1
In -3.48041740 +1 1.23174149 +1 -2.13077300 +1
As -0.85472106 +1 1.22629708 +1 -2.12269137 +1
In -6.97529947 +1 6.18532330 +1 -2.12978303 +1
As -4.34953755 +1 6.17932671 +1 -2.12262576 +1
In -3.48955816 +1 -2.48294342 +1 0.00577261 +1
As -0.86384503 +1 -2.48884182 +1 0.01278270 +1
In -6.98430774 +1 2.47082938 +1 0.00541032 +1
As -4.35834247 +1 2.46529401 +1 0.01396485 +1
In -6.99287710 +1 -1.24544863 +1 2.14340053 +1
As -4.36690831 +1 -1.25064500 +1 2.15180630 +1
In -10.48763496 +1 3.70839207 +1 2.14437267 +1
As -7.86202130 +1 3.70228479 +1 2.15179195 +1
In -7.00275960 +1 -4.96022719 +1 4.27933131 +1
As -4.37698209 +1 -4.96504984 +1 4.28636038 +1
In -10.49686384 +1 -0.00740895 +1 4.27990259 +1
As -7.87098085 +1 -0.01188189 +1 4.28815405 +1
In -3.48320896 +1 -2.47395902 +1 -4.28288576 +1
As -0.85809140 +1 -2.47935638 +1 -4.27561413 +1
In -6.97770397 +1 2.47874843 +1 -4.28298603 +1
As -4.35234186 +1 2.47388705 +1 -4.27451542 +1
In -6.98660184 +1 -1.23603843 +1 -2.14658415 +1
As -4.36060780 +1 -1.24150451 +1 -2.13811306 +1
In -10.48097230 +1 3.71788621 +1 -2.14524747 +1
As -7.85540088 +1 3.71162854 +1 -2.13884505 +1
In -6.99553076 +1 -4.95100923 +1 -0.00899288 +1
As -4.37032701 +1 -4.95687928 +1 -0.00178133 +1
In -10.49082002 +1 0.00229598 +1 -0.00857198 +1
As -7.86517785 +1 -0.00310402 +1 -0.00043567 +1
In -10.49939875 +1 -3.71322546 +1 2.12775019 +1
As -7.87370280 +1 -3.71859796 +1 2.13540091 +1
In -13.99330883 +1 1.24009258 +1 2.12963695 +1
As -11.36764517 +1 1.23477256 +1 2.13631913 +1
In -6.97967132 +1 -1.22846688 +1 -6.43393094 +1
As -4.35383272 +1 -1.23184296 +1 -6.42554311 +1
In -10.47423173 +1 3.72482686 +1 -6.43238009 +1
As -7.84805472 +1 3.72090981 +1 -6.42578823 +1
In -6.98894553 +1 -4.94275936 +1 -4.29734041 +1
As -4.36339715 +1 -4.94679877 +1 -4.29049915 +1
In -10.48347572 +1 0.00982038 +1 -4.29678677 +1
As -7.85789268 +1 0.00649570 +1 -4.28960750 +1
In -10.49190971 +1 -3.70542666 +1 -2.15933724 +1
As -7.86643322 +1 -3.70962866 +1 -2.15155944 +1
In -13.98596238 +1 1.24837414 +1 -2.15841004 +1
As -11.36051327 +1 1.24394335 +1 -2.15149219 +1
In -10.50100623 +1 -7.42002392 +1 -0.02288580 +1
As -7.87492154 +1 -7.42420586 +1 -0.01619702 +1
In -13.99576578 +1 -2.46742347 +1 -0.02315092 +1
As -11.37001717 +1 -2.47037125 +1 -0.01539246 +1
Tv -6.98601606 +1 9.90787193 +1 0.00242047 +1
Tv -7.02409887 +1 -4.95442738 +1 8.54721710 +1
Tv -6.99562854 +1 -4.92030033 +1 -8.60515199 +1