SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Fri Feb 26 00:54:20 2021
No. of days remaining = 364
Empirical Formula: Tl27 Cl27 = 54 atoms
RELSCF=100 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium chloride (TlCl)
h=-48.8 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1382.66124 KCAL/MOL = -5785.05462 KJ/MOL
H.o.F. per unit cell = -51.20968 KCAL, for 27 unit cells, unit cell = Tl1 Cl1
TOTAL ENERGY = -8844.58778 EV
ELECTRONIC ENERGY = -16862594.04407 EV
CORE-CORE REPULSION = 16853749.45629 EV
VOLUME OF UNIT CELL = 41.643 CUBIC ANGSTROMS
DENSITY = 9.563 GRAMS/CC
A = 3.655 ANGSTROMS
B = 3.527 ANGSTROMS
C = 3.659 ANGSTROMS
ALPHA = 83.400 DEGREES
BETA = 64.202 DEGREES
GAMMA = 78.830 DEGREES
VOLUME OF CLUSTER = 1124.35484 ANGSTROMS**3 = 677.102 CM**3/MOLE
GRADIENT NORM = 8.67224 = 1.18014 PER ATOM
NO. OF FILLED LEVELS = 135
IONIZATION POTENTIAL = 8.197823 EV
HOMO LUMO ENERGIES (EV) = -8.198 -0.230
MOLECULAR WEIGHT = 6475.2210
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.09 GPa
Tv( 56) Pressure: 0.08 GPa
Tv( 57) Pressure: 0.06 GPa
SCF CALCULATIONS = 944
WALL-CLOCK TIME = 22 HOURS 24 MINUTES AND 9.455 SECONDS
COMPUTATION TIME = 22 HOURS 3 MINUTES AND 34.977 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=100 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium chloride (TlCl)
h=-48.8 hr=crc
Tl -0.10047658 +1 0.19732970 +1 0.18204379 +1
Cl -2.66977271 +1 -1.60647899 +1 3.01508100 +1
Tl 3.45602752 +1 0.50661674 +1 -0.53768467 +1
Cl 0.83036323 +1 -1.34317396 +1 2.30323609 +1
Tl 7.02661909 +1 0.71145149 +1 -1.39205403 +1
Cl 4.39672472 +1 -1.08639694 +1 1.52643739 +1
Tl 0.20403406 +1 3.76405541 +1 0.06591097 +1
Cl -3.02600636 +1 1.80029419 +1 2.93470940 +1
Tl 3.77611592 +1 4.09230891 +1 -0.62634914 +1
Cl 0.51075037 +1 2.00033988 +1 2.12198376 +1
Tl 7.32181983 +1 4.29141844 +1 -1.46737403 +1
Cl 4.04975393 +1 2.30538273 +1 1.41992000 +1
Tl 0.04261617 +1 7.25349320 +1 0.00709542 +1
Cl -2.87579780 +1 5.43268207 +1 2.91014940 +1
Tl 3.58712605 +1 7.56237278 +1 -0.71160693 +1
Cl 0.67649600 +1 5.58513271 +1 2.04071607 +1
Tl 7.10951600 +1 7.77422093 +1 -1.50551114 +1
Cl 4.23926990 +1 5.95033445 +1 1.38411114 +1
Tl 0.64932444 +1 -0.03521846 +1 -3.36328472 +1
Cl -1.96005994 +1 -1.81336670 +1 -0.48196317 +1
Tl 4.20125258 +1 0.27927774 +1 -4.08369774 +1
Cl 1.53836928 +1 -1.59984636 +1 -1.20008612 +1
Tl 7.77695624 +1 0.49487362 +1 -4.93758447 +1
Cl 5.10619803 +1 -1.30728325 +1 -1.97016574 +1
Tl 0.87603996 +1 3.52509079 +1 -3.48265473 +1
Cl -2.23828985 +1 1.57179069 +1 -0.60825502 +1
Tl 4.44893879 +1 3.86517602 +1 -4.16655429 +1
Cl 1.31287289 +1 1.74772603 +1 -1.43794701 +1
Tl 8.00937270 +1 4.07116595 +1 -5.00478877 +1
Cl 4.85994484 +1 2.07163914 +1 -2.11780694 +1
Tl 0.76269787 +1 7.02609546 +1 -3.51735751 +1
Cl -1.94117476 +1 5.15642403 +1 -0.68163147 +1
Tl 4.32214883 +1 7.33970957 +1 -4.23814616 +1
Cl 1.61924479 +1 5.27589767 +1 -1.57778163 +1
Tl 7.85158267 +1 7.56151011 +1 -5.01598613 +1
Cl 5.18115161 +1 5.65566347 +1 -2.22246441 +1
Tl 1.61058032 +1 -0.26346369 +1 -6.92846428 +1
Cl -1.19893679 +1 -2.04219385 +1 -4.00133260 +1
Tl 5.15924471 +1 0.05412947 +1 -7.64648571 +1
Cl 2.30963140 +1 -1.81720804 +1 -4.72087013 +1
Tl 8.72805607 +1 0.28602055 +1 -8.49945799 +1
Cl 5.84683107 +1 -1.54367908 +1 -5.48438345 +1
Tl 1.78343706 +1 3.29778730 +1 -7.04096859 +1
Cl -1.48520394 +1 1.37997178 +1 -4.12375211 +1
Tl 5.35401686 +1 3.62795682 +1 -7.73066121 +1
Cl 2.05618274 +1 1.54637705 +1 -4.96188758 +1
Tl 8.90166771 +1 3.85336961 +1 -8.56793974 +1
Cl 5.60230604 +1 1.86383717 +1 -5.64748164 +1
Tl 1.51403624 +1 6.80772002 +1 -7.05123612 +1
Cl -1.27641772 +1 4.94315965 +1 -4.22377483 +1
Tl 5.06234839 +1 7.09877477 +1 -7.78343830 +1
Cl 2.27589105 +1 5.07108718 +1 -5.10135343 +1
Tl 8.59073712 +1 7.34874602 +1 -8.55453396 +1
Cl 5.84380766 +1 5.41662506 +1 -5.77200483 +1
Tv 10.67508026 +1 0.66919712 +1 -2.41461901 +1
Tv 1.07144841 +1 10.39100374 +1 -1.69241671 +1
Tv 2.54145496 +1 -0.71246195 +1 -10.65454467 +1