SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:37:03 2021
No. of days remaining = 365
Empirical Formula: S32 Sr32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium sulfide (SrS) (ICSD 651068)
H=-112.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3461.85262 KCAL/MOL = -14484.39135 KJ/MOL
H.o.F. per unit cell = -108.18289 KCAL, for 32 unit cells, unit cell = S1 Sr1
TOTAL ENERGY = -6344.82691 EV
ELECTRONIC ENERGY = -15029758.96206 EV
CORE-CORE REPULSION = 15023414.13516 EV
VOLUME OF UNIT CELL = 185.658 CUBIC ANGSTROMS
DENSITY = 4.282 GRAMS/CC
A = 5.704 ANGSTROMS
B = 5.704 ANGSTROMS
C = 5.706 ANGSTROMS
ALPHA = 90.028 DEGREES
BETA = 90.011 DEGREES
GAMMA = 90.022 DEGREES
VOLUME OF CLUSTER = 1485.26640 ANGSTROMS**3 = 894.448 CM**3/MOLE
GRADIENT NORM = 3.94819 = 0.49352 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 6.754262 EV
HOMO LUMO ENERGIES (EV) = -6.754 1.074
MOLECULAR WEIGHT = 3829.7600
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.00 GPa
Tv( 66) Pressure: 0.03 GPa
Tv( 67) Pressure: -0.09 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 14 MINUTES AND 32.758 SECONDS
COMPUTATION TIME = 14 MINUTES AND 18.501 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium sulfide (SrS) (ICSD 651068)
H=-112.9 hr=crc
S 0.10954315 +1 0.05448106 +1 0.03321572 +1
S -3.92170320 +1 0.05868209 +1 0.03402893 +1
S -1.90935398 +1 -3.43792552 +1 0.03690263 +1
S -1.90441826 +1 -1.11229144 +1 -3.25984087 +1
Sr -3.92085387 +1 -2.27121574 +1 -1.60985061 +1
Sr 0.11098998 +1 -2.27588594 +1 -1.60945602 +1
Sr -1.90423243 +1 1.22285739 +1 -1.61388171 +1
Sr -1.90625896 +1 -1.10520033 +1 1.68422260 +1
S 4.14317056 +1 2.37667394 +1 -3.26327136 +1
S 0.11153495 +1 2.38175274 +1 -3.26422312 +1
S 2.12635081 +1 -1.11493545 +1 -3.26018493 +1
S 2.12910758 +1 1.21051040 +1 -6.55710559 +1
Sr 0.11139340 +1 0.05041570 +1 -4.90871547 +1
Sr 4.14383721 +1 0.04592576 +1 -4.90737758 +1
Sr 2.12907350 +1 3.54434874 +1 -4.91063715 +1
Sr 2.12629974 +1 1.21731828 +1 -1.61394711 +1
S 4.13958380 +1 -2.27548198 +1 3.33156664 +1
S 0.10780341 +1 -2.27303303 +1 3.33157283 +1
S 2.12328977 +1 -5.77122071 +1 3.33625276 +1
S 2.12434783 +1 -3.44368530 +1 0.03787224 +1
Sr 0.10733975 +1 -4.60491208 +1 1.68646795 +1
Sr 4.13902465 +1 -4.60605874 +1 1.68616259 +1
Sr 2.12405526 +1 -1.11043119 +1 1.68316741 +1
Sr 2.12253595 +1 -3.43498795 +1 4.97916515 +1
S 8.17117534 +1 0.04549499 +1 0.03201979 +1
S 4.13972845 +1 0.04985192 +1 0.03228930 +1
S 6.15797128 +1 -3.44635825 +1 0.03517184 +1
S 6.15759809 +1 -1.12196916 +1 -3.26037193 +1
Sr 4.14008450 +1 -2.28184259 +1 -1.61170206 +1
Sr 8.17203891 +1 -2.28428981 +1 -1.61098436 +1
Sr 6.15750028 +1 1.21111888 +1 -1.61437190 +1
Sr 6.15454557 +1 -1.11298984 +1 1.68090579 +1
S 0.10867843 +1 4.72023762 +1 3.32368632 +1
S -3.92285060 +1 4.72462529 +1 3.32316833 +1
S -1.90877438 +1 1.22659399 +1 3.32837641 +1
S -1.90729984 +1 3.55421982 +1 0.03069161 +1
Sr -3.92056240 +1 2.39351532 +1 1.67941980 +1
Sr 0.10960598 +1 2.38794979 +1 1.67862159 +1
Sr -1.90362650 +1 5.88489832 +1 1.67301334 +1
Sr -1.90664220 +1 3.55706519 +1 4.97191784 +1
S 4.14236100 +1 7.04103836 +1 0.02480539 +1
S 0.11206263 +1 7.04853584 +1 0.02512699 +1
S 2.12529501 +1 3.54893907 +1 0.02842062 +1
S 2.12823801 +1 5.87579352 +1 -3.26886273 +1
Sr 0.11106930 +1 4.71589634 +1 -1.61917759 +1
Sr 4.14308509 +1 4.70943703 +1 -1.61813773 +1
Sr 2.12768348 +1 8.20585837 +1 -1.62263978 +1
Sr 2.12532370 +1 5.87877900 +1 1.67302586 +1
S 4.13914650 +1 2.38928164 +1 6.61864361 +1
S 0.10752904 +1 2.39170239 +1 6.62250784 +1
S 2.12171457 +1 -1.10444562 +1 6.62406966 +1
S 2.12390615 +1 1.22100142 +1 3.32789235 +1
Sr 0.10689655 +1 0.06004058 +1 4.97679446 +1
Sr 4.13901796 +1 0.05764483 +1 4.97405112 +1
Sr 2.12449674 +1 3.55245407 +1 4.97019261 +1
Sr 2.12188445 +1 1.22821169 +1 8.26690565 +1
S 8.17200809 +1 4.71112848 +1 3.32229778 +1
S 4.13998750 +1 4.71418620 +1 3.32163335 +1
S 6.15639098 +1 1.21788084 +1 3.32485749 +1
S 6.15821524 +1 3.54301523 +1 0.02988657 +1
Sr 4.13914806 +1 2.38215440 +1 1.67731732 +1
Sr 8.17188686 +1 2.37878432 +1 1.67660883 +1
Sr 6.15752743 +1 5.87437020 +1 1.67334585 +1
Sr 6.15446481 +1 3.54937441 +1 4.96843455 +1
Tv 8.06926762 +1 4.64400940 +1 -6.59267930 +1
Tv 8.06082271 +1 -4.65782412 +1 6.59287266 +1
Tv 0.00234971 +1 9.32714301 +1 6.57691284 +1