SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:40:57 2021
No. of days remaining = 364
Empirical Formula: Tl32 Cl64 = 96 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) tetrachlorothallate(iii) (Tl2Cl4) (ICSD 4031)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1938.07486 KCAL/MOL = -8108.90520 KJ/MOL
H.o.F. per unit cell = -60.56484 KCAL, for 32 unit cells, unit cell = Tl1 Cl2
TOTAL ENERGY = -19019.44429 EV
ELECTRONIC ENERGY = -67495282.00197 EV
CORE-CORE REPULSION = 67476262.55768 EV
VOLUME OF UNIT CELL = 473.328 CUBIC ANGSTROMS
DENSITY = 7.726 GRAMS/CC
A = 12.198 ANGSTROMS
B = 6.233 ANGSTROMS
C = 6.226 ANGSTROMS
ALPHA = 89.955 DEGREES
BETA = 90.068 DEGREES
GAMMA = 89.827 DEGREES
VOLUME OF CLUSTER = 1893.31278 ANGSTROMS**3 = 1140.179 CM**3/MOLE
GRADIENT NORM = 4.68428 = 0.47809 PER ATOM
NO. OF FILLED LEVELS = 272
IONIZATION POTENTIAL = 7.961620 EV
HOMO LUMO ENERGIES (EV) = -7.962 -5.002
MOLECULAR WEIGHT = 8808.8320
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.00 GPa
Tv( 98) Pressure: 0.04 GPa
Tv( 99) Pressure: 0.08 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 57 MINUTES AND 22.105 SECONDS
COMPUTATION TIME = 56 MINUTES AND 16.171 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) tetrachlorothallate(iii) (Tl2Cl4) (ICSD 4031)
Tl -0.22704330 +1 -0.39898580 +1 0.23990269 +1
Tl -0.03043821 +1 2.19760582 +1 -3.24923290 +1
Tl -6.93529754 +1 0.88822495 +1 3.39273725 +1
Tl -2.59544031 +1 0.82876703 +1 3.68991700 +1
Tl -4.76209901 +1 -2.93692249 +1 3.42854019 +1
Tl -4.57157087 +1 -0.33200541 +1 -0.06899342 +1
Tl -2.40066233 +1 3.43130522 +1 0.20106083 +1
Tl 1.94024175 +1 3.36794945 +1 0.50892181 +1
Cl 2.13736386 +1 0.95418829 +1 -4.07889460 +1
Cl 0.06425283 +1 4.70736313 +1 -4.01763844 +1
Cl -6.80246084 +1 1.00211697 +1 0.76491695 +1
Cl -4.81479826 +1 2.04373205 +1 4.42487271 +1
Cl -9.10013045 +1 2.13670993 +1 4.21795117 +1
Cl -7.02942525 +1 -1.62731956 +1 4.16587696 +1
Cl -0.17952340 +1 2.08764573 +1 -0.62560840 +1
Cl -2.14838026 +1 1.05379713 +1 -4.29234884 +1
Cl -0.42867937 +1 -0.40952869 +1 2.87097061 +1
Cl -2.50086250 +1 3.34215630 +1 2.91916990 +1
Cl -0.06963150 +1 -0.28720071 +1 -2.38214798 +1
Cl 1.89224664 +1 0.75041800 +1 1.28014034 +1
Cl -2.39586922 +1 0.84682780 +1 1.05924067 +1
Cl -0.31797223 +1 -2.90709116 +1 1.00749833 +1
Cl -2.74197244 +1 0.71648393 +1 6.31677334 +1
Cl -4.71823845 +1 -0.32938057 +1 2.65598899 +1
Tl -0.01142686 +1 -5.38858230 +1 -3.48255623 +1
Tl 0.18719604 +1 -2.78941505 +1 -6.97139523 +1
Tl -6.72161444 +1 -4.09840590 +1 -0.32926367 +1
Tl -2.38155579 +1 -4.16061628 +1 -0.03272903 +1
Tl -4.53860971 +1 -7.92867622 +1 -0.29568436 +1
Tl -4.35091032 +1 -5.32649896 +1 -3.79025768 +1
Tl -2.19165761 +1 -1.56168648 +1 -3.52597335 +1
Tl 2.15474445 +1 -1.62108977 +1 -3.21811435 +1
Cl 2.35315218 +1 -4.03426141 +1 -7.79511077 +1
Cl 0.27834500 +1 -0.27379389 +1 -7.74117911 +1
Cl -6.56803873 +1 -3.98926953 +1 -2.95190938 +1
Cl -4.60868941 +1 -2.93948723 +1 0.69825197 +1
Cl -8.89332246 +1 -2.85901349 +1 0.49851991 +1
Cl -6.80751221 +1 -6.61071378 +1 0.44418345 +1
Cl 0.04024254 +1 -2.89978656 +1 -4.35424549 +1
Cl -1.93343283 +1 -3.94536072 +1 -7.99743690 +1
Cl -0.21631003 +1 -5.40322850 +1 -0.85425695 +1
Cl -2.29569625 +1 -1.64867152 +1 -0.79877127 +1
Cl 0.13439324 +1 -5.28101906 +1 -6.10205315 +1
Cl 2.10762829 +1 -4.23030091 +1 -2.45080922 +1
Cl -2.17486960 +1 -4.14530114 +1 -2.66506843 +1
Cl -0.10449323 +1 -7.90361844 +1 -2.71972004 +1
Cl -2.53737207 +1 -4.27084464 +1 2.58942920 +1
Cl -4.49177515 +1 -5.31280002 +1 -1.06779188 +1
Tl 3.92198088 +1 -3.05508956 +1 4.03682548 +1
Tl 4.11717280 +1 -0.45967456 +1 0.54500686 +1
Tl -2.79052254 +1 -1.77006731 +1 7.18935538 +1
Tl 1.55192969 +1 -1.82923617 +1 7.48688198 +1
Tl -0.61128343 +1 -5.59731097 +1 7.22915465 +1
Tl -0.42763499 +1 -2.99426670 +1 3.73194583 +1
Tl 1.74879938 +1 0.77127408 +1 3.99793983 +1
Tl 6.09442318 +1 0.70796228 +1 4.30816849 +1
Cl 6.28433880 +1 -1.70243867 +1 -0.27972854 +1
Cl 4.21152637 +1 2.04690064 +1 -0.22843202 +1
Cl -2.65754003 +1 -1.65545012 +1 4.56124745 +1
Cl -0.66819298 +1 -0.61890936 +1 8.22317788 +1
Cl -4.94948289 +1 -0.51887644 +1 8.01204003 +1
Cl -2.88208820 +1 -4.28393049 +1 7.95993359 +1
Cl 3.96976185 +1 -0.56677932 +1 3.17298989 +1
Cl 2.00072829 +1 -1.61022010 +1 -0.49522166 +1
Cl 3.72013088 +1 -3.06826353 +1 6.66678374 +1
Cl 1.64598610 +1 0.68468722 +1 6.71603777 +1
Cl 4.07633082 +1 -2.94308514 +1 1.41427123 +1
Cl 6.04281540 +1 -1.90816161 +1 5.07320171 +1
Cl 1.74960233 +1 -1.80952666 +1 4.85689263 +1
Cl 3.83297392 +1 -5.56337707 +1 4.80626954 +1
Cl 1.41709945 +1 -1.94263551 +1 10.11610999 +1
Cl -0.57271878 +1 -2.98962009 +1 6.45843887 +1
Tl 4.13765502 +1 -8.04549104 +1 0.31413944 +1
Tl 4.33427072 +1 -5.44646100 +1 -3.17747761 +1
Tl -2.57583117 +1 -6.75660633 +1 3.46702340 +1
Tl 1.76575201 +1 -6.81861956 +1 3.76416789 +1
Tl -0.38884170 +1 -10.59052567 +1 3.50475853 +1
Tl -0.20715849 +1 -7.98796276 +1 0.00989872 +1
Tl 1.96010229 +1 -4.22095134 +1 0.27207160 +1
Tl 6.30928435 +1 -4.27870868 +1 0.58132295 +1
Cl 6.49841877 +1 -6.69144687 +1 -3.99734122 +1
Cl 4.42672847 +1 -2.93496844 +1 -3.95224672 +1
Cl -2.42345452 +1 -6.64814723 +1 0.84139767 +1
Cl -0.46341702 +1 -5.60057438 +1 4.49680650 +1
Cl -4.74209691 +1 -5.51729031 +1 4.29198627 +1
Cl -2.66149181 +1 -9.26608490 +1 4.23820292 +1
Cl 4.19232664 +1 -5.55513607 +1 -0.55753506 +1
Cl 2.21551429 +1 -6.60920539 +1 -4.20135589 +1
Cl 3.93134220 +1 -8.06271977 +1 2.94021478 +1
Cl 1.85350649 +1 -4.30657135 +1 3.00169126 +1
Cl 4.28099718 +1 -7.93934458 +1 -2.30567184 +1
Cl 6.25857184 +1 -6.88811260 +1 1.34526415 +1
Cl 1.96987410 +1 -6.80575135 +1 1.13053648 +1
Cl 4.04482647 +1 -10.56112994 +1 1.07584290 +1
Cl 1.62315652 +1 -6.92924029 +1 6.38844571 +1
Cl -0.34655097 +1 -7.96817968 +1 2.73102943 +1
Tv 9.06945898 +1 5.08174500 +1 -6.38109292 +1
Tv 0.41808342 +1 -9.99494633 +1 -7.43746467 +1
Tv 8.30679668 +1 -5.31908145 +1 7.59869760 +1