SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:01:26 2021
No. of days remaining = 364
Empirical Formula: Tl54 S27 = 81 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) sulfide (Tl2S) (ICSD 59735)
h=-23.2 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -960.21873 KCAL/MOL = -4017.55518 KJ/MOL
H.o.F. per unit cell = -35.56366 KCAL, for 27 unit cells, unit cell = Tl2 S1
TOTAL ENERGY = -8003.11404 EV
ELECTRONIC ENERGY = -19892381.59152 EV
CORE-CORE REPULSION = 19884378.47748 EV
VOLUME OF UNIT CELL = 2167.475 CUBIC ANGSTROMS
DENSITY = 9.118 GRAMS/CC
A = 21.033 ANGSTROMS
B = 10.914 ANGSTROMS
C = 10.950 ANGSTROMS
ALPHA = 119.999 DEGREES
BETA = 84.751 DEGREES
GAMMA = 91.802 DEGREES
GRADIENT NORM = 4.96873 = 0.55208 PER ATOM
NO. OF FILLED LEVELS = 162
IONIZATION POTENTIAL = 9.589206 EV
HOMO LUMO ENERGIES (EV) = -9.589 -2.180
MOLECULAR WEIGHT = 11901.6000
Pressure required to constrain translation vectors
Tv( 82) Pressure: -0.01 GPa
Tv( 83) Pressure: -0.04 GPa
Tv( 84) Pressure: 0.03 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 19 MINUTES AND 4.269 SECONDS
COMPUTATION TIME = 18 MINUTES AND 43.579 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) sulfide (Tl2S) (ICSD 59735)
h=-23.2 hr=crc
Tl 0.29303750 +1 -0.31536380 +1 0.66004652 +1
Tl 3.90849887 +1 0.16532967 +1 0.62280322 +1
Tl 1.67630736 +1 3.05052454 +1 0.66373145 +1
Tl 5.22672652 +1 3.56482223 +1 -13.29270740 +1
Tl 4.70332367 +1 -6.05668153 +1 -13.34360326 +1
Tl 2.47054099 +1 -3.16651903 +1 -13.30525009 +1
Tl 6.09144686 +1 -2.66189659 +1 -6.37442582 +1
Tl 3.00206074 +1 6.47228365 +1 -6.29289381 +1
Tl 0.77369525 +1 9.36067634 +1 -6.25115237 +1
Tl 6.14930296 +1 -2.71736523 +1 0.58846925 +1
Tl 3.05564489 +1 6.41794183 +1 0.67076893 +1
Tl 7.52280130 +1 0.64551501 +1 0.59041761 +1
Tl 0.22993089 +1 -0.28075730 +1 -13.26257945 +1
Tl 3.84707011 +1 0.20015461 +1 -13.30044871 +1
Tl 1.61497362 +1 3.08334661 +1 -13.25928501 +1
Tl 5.23401665 +1 3.58730396 +1 -6.33373290 +1
Tl 4.71297191 +1 -6.02838426 +1 -6.37947155 +1
Tl 2.47834503 +1 -3.14377096 +1 -6.34585328 +1
Tl 5.28562486 +1 3.53227235 +1 0.62917174 +1
Tl 4.76822588 +1 -6.08240041 +1 0.58208925 +1
Tl 2.53161762 +1 -3.19878084 +1 0.61566578 +1
Tl 6.08468727 +1 -2.68831692 +1 -13.34060839 +1
Tl 2.99358085 +1 6.45117604 +1 -13.25249744 +1
Tl 7.45580772 +1 0.67761640 +1 -13.32928106 +1
Tl 0.24402204 +1 -0.25747214 +1 -6.30212968 +1
Tl 3.85867256 +1 0.22304497 +1 -6.33957306 +1
Tl 1.62269900 +1 3.10771875 +1 -6.29843693 +1
Tl 5.85170945 +1 -0.60098053 +1 -2.99313495 +1
Tl 1.38166978 +1 5.17191179 +1 -2.91178143 +1
Tl -1.37338514 +1 -1.55927893 +1 -2.92436121 +1
Tl 0.04867997 +1 1.74710306 +1 4.04497942 +1
Tl 2.28631173 +1 -1.13890045 +1 4.00634646 +1
Tl 3.66230943 +1 2.22706833 +1 4.01038619 +1
Tl 0.84571394 +1 -4.47298300 +1 -9.92262761 +1
Tl 3.07703559 +1 -7.35807842 +1 -9.96285266 +1
Tl 4.46048494 +1 -3.99197234 +1 -9.95862855 +1
Tl 0.85620252 +1 -4.44711873 +1 -2.96480133 +1
Tl 3.09125733 +1 -7.33077442 +1 -3.00513698 +1
Tl 4.46909933 +1 -3.96594127 +1 -3.00066533 +1
Tl 5.90085637 +1 -0.65798026 +1 3.96932505 +1
Tl 1.43233020 +1 5.11685332 +1 4.05221234 +1
Tl -1.32488978 +1 -1.61518840 +1 4.03973254 +1
Tl -0.01402486 +1 1.77820232 +1 -9.87814003 +1
Tl 2.22692308 +1 -1.10669104 +1 -9.91581999 +1
Tl 3.59886189 +1 2.25953226 +1 -9.90989754 +1
Tl 0.00432496 +1 1.80765484 +1 -2.91666399 +1
Tl 2.23588564 +1 -1.07956343 +1 -2.95756594 +1
Tl 3.61842954 +1 2.28518645 +1 -2.95424151 +1
Tl 0.90605935 +1 -4.50451367 +1 3.99906645 +1
Tl 3.13788752 +1 -7.38808590 +1 3.95725127 +1
Tl 4.51973046 +1 -4.02519399 +1 3.96434720 +1
Tl 5.83981379 +1 -0.62654264 +1 -9.95082373 +1
Tl 1.36670847 +1 5.14430792 +1 -9.87382366 +1
Tl -1.38746895 +1 -1.58830493 +1 -9.88337249 +1
S 1.07764216 +1 7.26603244 +1 -4.58409615 +1
S 1.98410476 +1 0.95786458 +1 2.33389239 +1
S 2.77128706 +1 -5.26267533 +1 -11.63763111 +1
S 1.13463249 +1 7.21300967 +1 2.38236849 +1
S 1.91237477 +1 0.98565702 +1 -11.58932270 +1
S 2.78326285 +1 -5.23810790 +1 -4.67532761 +1
S 1.05887443 +1 7.23703835 +1 -11.54690235 +1
S 1.93146052 +1 1.01271816 +1 -4.62810647 +1
S 2.84053962 +1 -5.28986691 +1 2.28800417 +1
S -1.67730042 +1 0.53536962 +1 -4.59071696 +1
S 4.16374828 +1 -1.87145258 +1 -4.66834933 +1
S 3.30817586 +1 4.37654696 +1 -4.62329996 +1
S 3.36480143 +1 4.32277533 +1 2.34246463 +1
S -1.62404944 +1 0.48243999 +1 2.37002959 +1
S 4.22057137 +1 -1.92649033 +1 2.29559107 +1
S 4.15184360 +1 -1.89881066 +1 -11.63223878 +1
S 3.29294140 +1 4.35228131 +1 -11.58383894 +1
S -1.70032889 +1 0.50492282 +1 -11.55347289 +1
S 0.60882098 +1 -2.40409279 +1 2.33007416 +1
S 5.59651279 +1 1.43915347 +1 2.29993470 +1
S -0.24257945 +1 3.84759828 +1 2.37663487 +1
S 5.52242083 +1 1.46736105 +1 -11.62287665 +1
S -0.31990649 +1 3.86932841 +1 -11.55506308 +1
S 0.53665324 +1 -2.37996507 +1 -11.59537734 +1
S -0.30138721 +1 3.89999635 +1 -4.58150696 +1
S 0.55173341 +1 -2.35134133 +1 -4.63547250 +1
S 5.54426318 +1 1.49178789 +1 -4.66511071 +1
Tv -1.24203860 +1 1.18434404 +1 20.96288815 +1
Tv -4.13401594 +1 -10.10035768 +1 -0.01858598 +1
Tv -6.70236288 +1 8.65888523 +1 0.11887175 +1