SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:11:22 2021
No. of days remaining = 365
Empirical Formula: S36 Sb24 = 60 atoms
MERS=(1,3,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Stibnite
h=-41.8 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -612.99039 KCAL/MOL = -2564.75180 KJ/MOL
H.o.F. per unit cell = -51.08253 KCAL, for 12 unit cells, unit cell = S3 Sb2
TOTAL ENERGY = -9359.49565 EV
ELECTRONIC ENERGY = -20145063.06939 EV
CORE-CORE REPULSION = 20135703.57374 EV
VOLUME OF UNIT CELL = 630.982 CUBIC ANGSTROMS
DENSITY = 3.576 GRAMS/CC
A = 10.351 ANGSTROMS
B = 4.132 ANGSTROMS
C = 14.771 ANGSTROMS
ALPHA = 89.982 DEGREES
BETA = 87.096 DEGREES
GAMMA = 89.855 DEGREES
VOLUME OF CLUSTER = 1892.94747 ANGSTROMS**3 = 1139.959 CM**3/MOLE
GRADIENT NORM = 4.92415 = 0.63570 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 7.905693 EV
HOMO LUMO ENERGIES (EV) = -7.906 -2.741
MOLECULAR WEIGHT = 4076.1600
Pressure required to constrain translation vectors
Tv( 61) Pressure: 0.04 GPa
Tv( 62) Pressure: -0.00 GPa
Tv( 63) Pressure: 0.02 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 19 MINUTES AND 47.328 SECONDS
COMPUTATION TIME = 19 MINUTES AND 24.685 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Stibnite
h=-41.8 hr=guess
S -0.54200948 +1 -0.22760961 +1 -0.44954734 +1
Sb 2.45589635 +1 -2.27532530 +1 2.13348245 +1
S 2.64840425 +1 -0.19861896 +1 3.73560585 +1
S 4.90494644 +1 -2.28226953 +1 1.66516382 +1
S 3.00837623 +1 -2.31816810 +1 -7.95795015 +1
Sb 3.12630297 +1 -0.18590004 +1 6.05870548 +1
S 2.66778872 +1 -0.21759633 +1 0.34217806 +1
Sb -5.24301466 +1 -0.22765610 +1 -0.03686979 +1
Sb 4.25894683 +1 -2.30996475 +1 -4.01799309 +1
S -5.46083101 +1 -2.30334112 +1 -1.64745089 +1
S -5.41371865 +1 -0.25180301 +1 -4.72963166 +1
Sb -1.13298390 +1 -2.29639152 +1 -1.29823198 +1
Sb 0.08933528 +1 -0.24699179 +1 -5.10902455 +1
S -0.24229964 +1 -2.30740203 +1 -3.49849363 +1
S -2.32673879 +1 -0.25037929 +1 -5.72525568 +1
S -0.64702020 +1 -2.25796827 +1 7.87745397 +1
Sb -2.43202771 +1 -2.32929459 +1 -7.49970157 +1
Sb -1.67591125 +1 -0.21017975 +1 3.50480226 +1
S -2.69921008 +1 -0.19884231 +1 5.64996599 +1
S -2.22533660 +1 -2.27837959 +1 2.62442425 +1
S -0.53740255 +1 3.90521658 +1 -0.47067123 +1
Sb 2.46396239 +1 1.85440975 +1 2.11374819 +1
S 2.64934722 +1 3.93184430 +1 3.71199765 +1
S 4.91067346 +1 1.85249192 +1 1.64284719 +1
S 3.01376368 +1 1.81490257 +1 -7.97763143 +1
Sb 3.12969500 +1 3.94478405 +1 6.03458818 +1
S 2.67136445 +1 3.91665869 +1 0.31975934 +1
Sb -5.23906433 +1 3.90517549 +1 -0.06161970 +1
Sb 4.26256442 +1 1.82096054 +1 -4.03822313 +1
S -5.45606565 +1 1.82937440 +1 -1.66778246 +1
S -5.41015936 +1 3.87601169 +1 -4.75373648 +1
Sb -1.12795352 +1 1.83509301 +1 -1.31951717 +1
Sb 0.09680109 +1 3.88475484 +1 -5.13216742 +1
S -0.23778037 +1 1.82387937 +1 -3.52086994 +1
S -2.32134851 +1 3.88485262 +1 -5.74457925 +1
S -0.64288794 +1 1.87702988 +1 7.85648610 +1
Sb -2.42851034 +1 1.80262395 +1 -7.51820284 +1
Sb -1.67225676 +1 3.92126296 +1 3.48253931 +1
S -2.69235631 +1 3.93275791 +1 5.62873197 +1
S -2.22517710 +1 1.85075303 +1 2.60534068 +1
S -0.53086467 +1 8.03528728 +1 -0.49072968 +1
Sb 2.46878310 +1 5.98662859 +1 2.08888898 +1
S 2.65603200 +1 8.06416871 +1 3.69181011 +1
S 4.91506577 +1 5.98442587 +1 1.62097806 +1
S 3.01911882 +1 5.94618322 +1 -8.00179914 +1
Sb 3.14049091 +1 8.07681878 +1 6.01251498 +1
S 2.67950223 +1 8.05056511 +1 0.29815650 +1
Sb -5.23063531 +1 8.03576803 +1 -0.08260963 +1
Sb 4.26872945 +1 5.95279022 +1 -4.06391840 +1
S -5.45200976 +1 5.96163822 +1 -1.69289151 +1
S -5.40640512 +1 8.00950793 +1 -4.77548972 +1
Sb -1.12169517 +1 5.96679219 +1 -1.34314197 +1
Sb 0.10723393 +1 8.01750592 +1 -5.15221312 +1
S -0.22502047 +1 5.95641967 +1 -3.54102490 +1
S -2.31062405 +1 8.01283924 +1 -5.76650433 +1
S -0.63159051 +1 6.00662159 +1 7.83495807 +1
Sb -2.41799175 +1 5.93688764 +1 -7.53892966 +1
Sb -1.66296405 +1 8.05280192 +1 3.45869197 +1
S -2.67803138 +1 8.06614768 +1 5.60634930 +1
S -2.21430203 +1 5.98333663 +1 2.58332501 +1
Tv 10.35105861 +1 0.00457120 +1 -0.08758517 +1
Tv 0.02531451 +1 12.39607689 +1 -0.06215795 +1
Tv 0.62359988 +1 -0.07074124 +1 -14.75756783 +1