SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:02:57 2021
No. of days remaining = 364
Empirical Formula: Be32 S32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium sulfide (BeS) (ICSD 616412)
H=-56 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2052.21710 KCAL/MOL = -8586.47634 KJ/MOL
H.o.F. per unit cell = -64.13178 KCAL, for 32 unit cells, unit cell = Be1 S1
TOTAL ENERGY = -6668.03066 EV
ELECTRONIC ENERGY = -27368445.31024 EV
CORE-CORE REPULSION = 27361777.27958 EV
VOLUME OF UNIT CELL = 113.316 CUBIC ANGSTROMS
DENSITY = 2.407 GRAMS/CC
A = 4.839 ANGSTROMS
B = 4.839 ANGSTROMS
C = 4.839 ANGSTROMS
ALPHA = 89.954 DEGREES
BETA = 89.938 DEGREES
GAMMA = 89.944 DEGREES
VOLUME OF CLUSTER = 906.52750 ANGSTROMS**3 = 545.923 CM**3/MOLE
GRADIENT NORM = 14.44525 = 1.80566 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.579126 EV
HOMO LUMO ENERGIES (EV) = -9.579 -1.881
MOLECULAR WEIGHT = 1314.3098
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.59 GPa
Tv( 66) Pressure: 0.60 GPa
Tv( 67) Pressure: 0.59 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 24 MINUTES AND 59.643 SECONDS
COMPUTATION TIME = 24 MINUTES AND 47.760 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium sulfide (BeS) (ICSD 616412)
H=-56 hr=dean
Be 0.02229419 +1 0.01370417 +1 0.00161101 +1
Be 3.44620041 +1 0.01557691 +1 0.00415775 +1
Be 1.73477791 +1 2.97863741 +1 0.00827772 +1
Be 1.73474630 +1 0.99894915 +1 2.79833792 +1
S 1.73370822 +1 1.00125893 +1 0.70263945 +1
S -1.69089324 +1 0.99879040 +1 0.69998122 +1
S 0.02040077 +1 -1.96395115 +1 0.69587364 +1
S 0.02049313 +1 0.01611459 +1 -2.09461325 +1
Be 3.44512908 +1 1.99395050 +1 -2.78492914 +1
Be 6.86872077 +1 1.99626439 +1 -2.78196795 +1
Be 5.15766389 +1 4.95845169 +1 -2.77770825 +1
Be 5.15851837 +1 2.97970092 +1 0.01139421 +1
S 5.15610963 +1 2.98128111 +1 -2.08367729 +1
S 1.73285930 +1 2.98005221 +1 -2.08717215 +1
S 3.44454056 +1 0.01672228 +1 -2.09117522 +1
S 3.44224621 +1 1.99603823 +1 -4.88049275 +1
Be 3.44455880 +1 -1.96399355 +1 2.79196388 +1
Be 6.86816637 +1 -1.96112506 +1 2.79414724 +1
Be 5.15833205 +1 1.00070939 +1 2.79979127 +1
Be 5.15683734 +1 -0.97850949 +1 5.58809561 +1
S 5.15539236 +1 -0.97644510 +1 3.49267999 +1
S 1.73304955 +1 -0.97862868 +1 3.49141323 +1
S 3.44166831 +1 -3.94088870 +1 3.48600342 +1
S 3.44413497 +1 -1.96186482 +1 0.69673056 +1
Be 6.86818801 +1 0.01630087 +1 0.00521899 +1
Be 10.29110550 +1 0.01899030 +1 0.00826776 +1
Be 8.58091483 +1 2.98056025 +1 0.01280903 +1
Be 8.58083553 +1 1.00204357 +1 2.80085931 +1
S 8.57854547 +1 1.00387866 +1 0.70606332 +1
S 5.15745546 +1 1.00266103 +1 0.70475879 +1
S 6.86557622 +1 -1.96011722 +1 0.69872738 +1
S 6.86665821 +1 0.01884418 +1 -2.08949256 +1
Be 0.02277527 +1 3.96070201 +1 2.80075066 +1
Be 3.44747108 +1 3.96316606 +1 2.80366397 +1
Be 1.73730746 +1 6.92447918 +1 2.80638663 +1
Be 1.73689282 +1 4.94433381 +1 5.59638224 +1
S 1.73438394 +1 4.94748070 +1 3.50103981 +1
S -1.69020828 +1 4.94520884 +1 3.49852629 +1
S 0.02202118 +1 1.98354576 +1 3.49590011 +1
S 0.02220737 +1 3.96391689 +1 0.70533843 +1
Be 3.44634957 +1 5.94201368 +1 0.01326031 +1
Be 6.86993210 +1 5.94346726 +1 0.01731490 +1
Be 5.15969677 +1 8.90505358 +1 0.02080386 +1
Be 5.16047190 +1 6.92532964 +1 2.80916796 +1
S 5.15721168 +1 6.92759132 +1 0.71445893 +1
S 1.73444660 +1 6.92711908 +1 0.71094223 +1
S 3.44669120 +1 3.96586032 +1 0.70854520 +1
S 3.44482838 +1 5.94420767 +1 -2.08152016 +1
Be 3.44573767 +1 1.98240157 +1 5.59266827 +1
Be 6.86958012 +1 1.98598834 +1 5.59391879 +1
Be 5.15975995 +1 4.94588522 +1 5.59753194 +1
Be 5.15900062 +1 2.96805126 +1 8.38697750 +1
S 5.15635884 +1 2.96931309 +1 6.29155037 +1
S 1.73443951 +1 2.96743602 +1 6.29051268 +1
S 3.44429993 +1 0.00616022 +1 6.28619237 +1
S 3.44644621 +1 1.98647192 +1 3.49794121 +1
Be 6.87015466 +1 3.96331881 +1 2.80450098 +1
Be 10.29213182 +1 3.96600605 +1 2.80735369 +1
Be 8.58225110 +1 6.92690186 +1 2.81160985 +1
Be 8.58185532 +1 4.94869089 +1 5.59934290 +1
S 8.57982562 +1 4.95030895 +1 3.50454282 +1
S 5.15959905 +1 4.94888619 +1 3.50286241 +1
S 6.86959502 +1 1.98759729 +1 3.49913480 +1
S 6.86973780 +1 3.96672380 +1 0.70983959 +1
Tv 6.84724399 +1 3.96201480 +1 -5.57411739 +1
Tv 6.84639427 +1 -3.95467939 +1 5.58274992 +1
Tv 0.00516546 +1 7.89413679 +1 5.59924126 +1