SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 08:03:50 2021
No. of days remaining = 364
Empirical Formula: B32 S48 = 80 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Boron sulfide (B2S3) (ICSD 653676)
h=-57.5 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1031.91383 KCAL/MOL = -4317.52747 KJ/MOL
H.o.F. per unit cell = -64.49461 KCAL, for 16 unit cells, unit cell = B2 S3
TOTAL ENERGY = -10349.27793 EV
ELECTRONIC ENERGY = -32149596.80083 EV
CORE-CORE REPULSION = 32139247.52290 EV
VOLUME OF UNIT CELL = 778.675 CUBIC ANGSTROMS
DENSITY = 2.010 GRAMS/CC
A = 16.127 ANGSTROMS
B = 10.660 ANGSTROMS
C = 4.764 ANGSTROMS
ALPHA = 94.621 DEGREES
BETA = 106.932 DEGREES
GAMMA = 92.827 DEGREES
VOLUME OF CLUSTER = 1557.34976 ANGSTROMS**3 = 937.857 CM**3/MOLE
GRADIENT NORM = 38.45524 = 4.29943 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 8.794179 EV
HOMO LUMO ENERGIES (EV) = -8.794 -3.360
MOLECULAR WEIGHT = 1884.8000
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.12 GPa
Tv( 82) Pressure: 0.46 GPa
Tv( 83) Pressure: 0.15 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 32 MINUTES AND 49.230 SECONDS
COMPUTATION TIME = 32 MINUTES AND 33.675 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Boron sulfide (B2S3) (ICSD 653676)
h=-57.5 hr=crc
B -0.21533730 +1 0.32487133 +1 0.25326010 +1
B -3.62798818 +1 5.12948227 +1 -1.10716026 +1
B 6.95958871 +1 -11.31722471 +1 4.29818668 +1
B 10.47875479 +1 5.80252338 +1 -2.91818002 +1
B 2.73567506 +1 0.12321794 +1 0.07956159 +1
B -1.84091046 +1 2.80329738 +1 -0.56079940 +1
B 3.99187365 +1 -11.19650021 +1 4.38747390 +1
B 8.68803077 +1 8.08301245 +1 -3.54795269 +1
B 1.16050056 +1 -2.17388519 +1 1.13788620 +1
B -0.68733738 +1 5.36965074 +1 -1.54338083 +1
B 5.55334029 +1 -8.87640687 +1 3.32347125 +1
B 7.55050715 +1 5.50707853 +1 -2.52844319 +1
B 2.29363950 +1 5.79388538 +1 -2.04046846 +1
B 2.44677156 +1 -4.77053003 +1 2.04652171 +1
B 4.58522548 +1 5.12160488 +1 -2.03871391 +1
B 4.26210762 +1 -6.27918126 +1 2.41518864 +1
S -1.86837758 +1 1.09105981 +1 0.06247854 +1
S 4.19902152 +1 1.13539470 +1 -0.32921164 +1
S 8.60648328 +1 -12.07984170 +1 4.53911883 +1
S 2.53139016 +1 -12.14365565 +1 4.92623329 +1
S 1.27615521 +1 1.15647986 +1 -0.26459048 +1
S -3.54760932 +1 3.43519474 +1 -0.50818941 +1
S 5.45848187 +1 -12.19488113 +1 4.77101463 +1
S 10.39131614 +1 7.44532808 +1 -3.62855849 +1
S 2.79415397 +1 -1.58108317 +1 0.67286347 +1
S -0.35239390 +1 3.65089103 +1 -1.10291342 +1
S 3.90920097 +1 -9.56560006 +1 3.63365812 +1
S 7.18851855 +1 7.16833019 +1 -3.12176212 +1
S -0.42285805 +1 -1.30940426 +1 1.02157504 +1
S -2.27450835 +1 6.23352901 +1 -1.57819286 +1
S 7.15519433 +1 -9.66732477 +1 3.57255701 +1
S 9.14849754 +1 4.69742928 +1 -2.35779424 +1
S 0.65859459 +1 6.48413306 +1 -2.11793105 +1
S 0.93675885 +1 -3.83354130 +1 1.88492159 +1
S 6.21272179 +1 4.42648514 +1 -1.88558341 +1
S 5.76653025 +1 -7.19688976 +1 2.61139289 +1
S 3.04913973 +1 4.20186105 +1 -1.48089115 +1
S 4.22924580 +1 -4.56511885 +1 1.67337299 +1
S 3.82494888 +1 6.69110908 +1 -2.62501506 +1
S 2.44837558 +1 -6.51217801 +1 2.74167646 +1
B -0.96954454 +1 -0.37396149 +1 4.26944605 +1
B -4.37182216 +1 4.39458661 +1 2.83752720 +1
B 6.20812234 +1 -12.03708219 +1 8.18976550 +1
B 9.74645624 +1 5.09982304 +1 1.08889335 +1
B 2.00587270 +1 -0.52556873 +1 4.21343439 +1
B -2.57912966 +1 2.09708613 +1 3.42092180 +1
B 3.26590224 +1 -11.87869070 +1 8.40255271 +1
B 7.97111801 +1 7.42316723 +1 0.50391282 +1
B 0.39716041 +1 -2.88742251 +1 5.08695345 +1
B -1.41505365 +1 4.69011953 +1 2.50564671 +1
B 4.80502889 +1 -9.53521737 +1 7.35665872 +1
B 6.83110160 +1 4.84667199 +1 1.52218502 +1
B 1.56613930 +1 5.12459592 +1 2.02176896 +1
B 1.67526274 +1 -5.46919704 +1 6.01470891 +1
B 3.85835318 +1 4.45221067 +1 2.02079647 +1
B 3.49829787 +1 -6.94320121 +1 6.44015691 +1
S -2.61404494 +1 0.38237099 +1 4.02143295 +1
S 3.46535474 +1 0.43326869 +1 3.67643466 +1
S 7.86443866 +1 -12.79552381 +1 8.40171024 +1
S 1.80648766 +1 -12.83592068 +1 8.93294576 +1
S 0.55174698 +1 0.54393353 +1 3.97958414 +1
S -4.30285288 +1 2.66416667 +1 3.28895772 +1
S 4.72004515 +1 -12.94742659 +1 8.58422517 +1
S 9.67576949 +1 6.78803734 +1 0.46329254 +1
S 2.05927423 +1 -2.21296795 +1 4.83307290 +1
S -1.06507891 +1 3.01322591 +1 3.05858254 +1
S 3.19263826 +1 -10.16143036 +1 7.84333169 +1
S 6.50047478 +1 6.56939398 +1 1.08352814 +1
S -1.19454172 +1 -2.08582619 +1 4.81991866 +1
S -3.01172003 +1 5.53215821 +1 2.43240891 +1
S 6.41006243 +1 -10.34285695 +1 7.55546392 +1
S 8.40546765 +1 3.97121902 +1 1.53078855 +1
S -0.07707883 +1 5.79629446 +1 1.89944293 +1
S 0.16117786 +1 -4.58713938 +1 5.73789031 +1
S 5.48062521 +1 3.73665481 +1 2.09573266 +1
S 5.00604413 +1 -7.88494814 +1 6.58250662 +1
S 2.31540723 +1 3.51760697 +1 2.50668552 +1
S 3.50136087 +1 -5.16434025 +1 5.85296597 +1
S 3.11291121 +1 6.08640498 +1 1.57165484 +1
S 1.70158829 +1 -7.20855205 +1 6.69531883 +1
Tv 6.52831124 +1 14.70449380 +1 1.11847276 +1
Tv 9.44048296 +1 -4.84521834 +1 1.01627004 +1
Tv -3.02000873 +1 -2.36597466 +1 8.72150439 +1