SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:18:33 2021
No. of days remaining = 364
Empirical Formula: Sn18 Se36 = 54 atoms
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tin(iv) diselenide (SnSe2) (ICSD 43594)
h=-30.3 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -605.15736 KCAL/MOL = -2531.97840 KJ/MOL
H.o.F. per unit cell = -33.61985 KCAL, for 18 unit cells, unit cell = Sn1 Se2
TOTAL ENERGY = -7377.76725 EV
ELECTRONIC ENERGY = -19075260.31357 EV
CORE-CORE REPULSION = 19067882.54632 EV
VOLUME OF UNIT CELL = 73.641 CUBIC ANGSTROMS
DENSITY = 6.237 GRAMS/CC
A = 5.231 ANGSTROMS
B = 4.036 ANGSTROMS
C = 4.036 ANGSTROMS
ALPHA = 120.191 DEGREES
BETA = 90.392 DEGREES
GAMMA = 89.719 DEGREES
VOLUME OF CLUSTER = 1325.54360 ANGSTROMS**3 = 798.260 CM**3/MOLE
GRADIENT NORM = 6.50907 = 0.88577 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 8.185286 EV
HOMO LUMO ENERGIES (EV) = -8.185 -4.397
MOLECULAR WEIGHT = 4978.9800
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.03 GPa
Tv( 56) Pressure: 0.05 GPa
Tv( 57) Pressure: -0.06 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 1 MINUTE AND 32.870 SECONDS
COMPUTATION TIME = 1 MINUTE AND 31.207 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tin(iv) diselenide (SnSe2) (ICSD 43594)
h=-30.3 hr=guess
Sn 0.17309998 +1 0.34062926 +1 -0.29697396 +1
Se -0.02499484 +1 0.81071241 +1 -2.91431568 +1
Se -2.47756764 +1 0.56627837 +1 -0.43658835 +1
Sn 3.14900559 +1 4.05633501 +1 -2.47833151 +1
Se 2.94685782 +1 4.52201528 +1 -5.09626751 +1
Se 0.49839898 +1 4.27479857 +1 -2.61503154 +1
Sn 3.05783093 +1 -2.39391634 +1 -1.02057446 +1
Se 2.85523271 +1 -1.92794811 +1 -3.63489691 +1
Se 0.40259051 +1 -2.17194832 +1 -1.15725280 +1
Sn 6.03197578 +1 1.31756484 +1 -3.19901880 +1
Se 5.83244542 +1 1.78677160 +1 -5.81603579 +1
Se 3.37795247 +1 1.53678581 +1 -3.33857385 +1
Sn 5.94064224 +1 -5.13040053 +1 -1.74186010 +1
Se 5.73299088 +1 -4.66447718 +1 -4.35918599 +1
Se 3.28379622 +1 -4.90996437 +1 -1.87742865 +1
Sn 8.91473519 +1 -1.41838560 +1 -3.91504967 +1
Se 8.71031884 +1 -0.95609528 +1 -6.53658077 +1
Se 6.25858752 +1 -1.19956369 +1 -4.05929906 +1
Sn 0.15834043 +1 2.39991308 +1 3.17957506 +1
Se -0.04745163 +1 2.86172707 +1 0.56228672 +1
Se -2.49785111 +1 2.61311740 +1 3.04300355 +1
Sn 3.13043056 +1 6.11145351 +1 1.00119160 +1
Se 2.92829788 +1 6.57225029 +1 -1.61914536 +1
Se 0.47598281 +1 6.32380717 +1 0.86275162 +1
Sn 3.03193836 +1 -0.33948247 +1 2.45481584 +1
Se 2.82710883 +1 0.12375279 +1 -0.16028110 +1
Se 0.37950534 +1 -0.11640106 +1 2.32126733 +1
Sn 6.00553428 +1 3.37356416 +1 0.27801128 +1
Se 5.80282301 +1 3.83219791 +1 -2.34140673 +1
Se 3.35502038 +1 3.59345741 +1 0.13967633 +1
Sn 5.90585949 +1 -3.08880636 +1 1.74252960 +1
Se 5.70843254 +1 -2.61536117 +1 -0.87462934 +1
Se 3.25361789 +1 -2.85725192 +1 1.59876694 +1
Sn 8.87996833 +1 0.63002990 +1 -0.43759650 +1
Se 8.68634013 +1 1.09581157 +1 -3.05915305 +1
Se 6.23143063 +1 0.85163486 +1 -0.58224776 +1
Sn 0.13129136 +1 4.45307876 +1 6.65612213 +1
Se -0.07574583 +1 4.91763561 +1 4.04127953 +1
Se -2.52485377 +1 4.66920102 +1 6.52345650 +1
Sn 3.10234020 +1 8.16650516 +1 4.48076388 +1
Se 2.89695251 +1 8.62384422 +1 1.86056796 +1
Se 0.44874582 +1 8.38151312 +1 4.34207486 +1
Sn 3.00590454 +1 1.70840095 +1 5.93858298 +1
Se 2.80737363 +1 2.17811336 +1 3.32068745 +1
Se 0.35383727 +1 1.93669222 +1 5.79907167 +1
Sn 5.98502586 +1 5.42948799 +1 3.75567675 +1
Se 5.78239401 +1 5.88947420 +1 1.13694936 +1
Se 3.33412055 +1 5.64637671 +1 3.61846699 +1
Sn 5.88728901 +1 -1.02287870 +1 5.20840162 +1
Se 5.68302978 +1 -0.56275924 +1 2.59411993 +1
Se 3.23331428 +1 -0.80375333 +1 5.07557844 +1
Sn 8.85643192 +1 2.69044654 +1 3.03475322 +1
Se 8.65830129 +1 3.14856047 +1 0.41415029 +1
Se 6.20764426 +1 2.90871819 +1 2.89473320 +1
Tv 5.98140646 +1 7.37220657 +1 -4.39518690 +1
Tv 8.63162810 +1 -8.20892133 +1 -2.16364824 +1
Tv -0.07188585 +1 6.15664233 +1 10.42615218 +1