SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:36:13 2021
No. of days remaining = 364
Empirical Formula: Tc54 = 54 atoms
RELSCF=100 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Technetium (Tc) (ICSD 653014) hcp
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 243.69575 KCAL/MOL = 1019.62303 KJ/MOL
H.o.F. per unit cell = 4.51288 KCAL, for 54 unit cells, unit cell = Tc1
TOTAL ENERGY = -11447.09249 EV
ELECTRONIC ENERGY = -90627905.74873 EV
CORE-CORE REPULSION = 90616458.65625 EV
VOLUME OF UNIT CELL = 23.754 CUBIC ANGSTROMS
DENSITY = 13.828 GRAMS/CC
A = 4.245 ANGSTROMS
B = 2.541 ANGSTROMS
C = 2.541 ANGSTROMS
ALPHA = 119.954 DEGREES
BETA = 89.959 DEGREES
GAMMA = 90.073 DEGREES
VOLUME OF CLUSTER = 641.35339 ANGSTROMS**3 = 386.232 CM**3/MOLE
GRADIENT NORM = 4.17780 = 0.56853 PER ATOM
NO. OF FILLED LEVELS = 189
IONIZATION POTENTIAL = 7.080665 EV
HOMO LUMO ENERGIES (EV) = -7.081 -2.644
MOLECULAR WEIGHT = 5340.9348
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.08 GPa
Tv( 56) Pressure: -0.15 GPa
Tv( 57) Pressure: -0.02 GPa
SCF CALCULATIONS = 40
WALL-CLOCK TIME = 1 HOUR 56 MINUTES AND 28.315 SECONDS
COMPUTATION TIME = 1 HOUR 54 MINUTES AND 14.117 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=100 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Technetium (Tc) (ICSD 653014) hcp
h=0 hr=element
Tc 0.12333099 +1 0.11551276 +1 -0.13438273 +1
Tc -2.06907479 +1 -0.57886251 +1 1.15011064 +1
Tc 3.53386205 +1 2.57501467 +1 -0.14520997 +1
Tc 1.36116928 +1 1.93182062 +1 1.14192734 +1
Tc 6.94999544 +1 5.07487639 +1 -0.14319887 +1
Tc 4.78913977 +1 4.40793351 +1 1.13117713 +1
Tc -1.15385248 +1 1.88688510 +1 -1.42835104 +1
Tc -3.34956447 +1 1.20532998 +1 -0.16630883 +1
Tc 2.23643347 +1 4.36275920 +1 -1.41588099 +1
Tc 0.04680269 +1 3.71112466 +1 -0.11198702 +1
Tc 5.62668959 +1 6.84407185 +1 -1.37416436 +1
Tc 3.48765631 +1 6.18372425 +1 -0.13157921 +1
Tc -2.54797047 +1 3.64254213 +1 -2.63012607 +1
Tc -4.70962061 +1 2.95856554 +1 -1.38454496 +1
Tc 0.96174056 +1 6.16289915 +1 -2.68038269 +1
Tc -1.18718689 +1 5.49059061 +1 -1.46219719 +1
Tc 4.39010174 +1 8.63523430 +1 -2.72481952 +1
Tc 2.20073960 +1 7.97578302 +1 -1.40363535 +1
Tc 1.43185759 +1 -1.69413390 +1 -1.41034536 +1
Tc -0.72762560 +1 -2.30011919 +1 -0.14176206 +1
Tc 4.82707662 +1 0.80818955 +1 -1.41940419 +1
Tc 2.65723914 +1 0.08751372 +1 -0.14492170 +1
Tc 8.23122552 +1 3.28747953 +1 -1.41685933 +1
Tc 6.07168055 +1 2.62749058 +1 -0.14115088 +1
Tc 0.03641362 +1 0.04769575 +1 -2.68083149 +1
Tc -2.09293684 +1 -0.58897143 +1 -1.41114388 +1
Tc 3.55405276 +1 2.60719259 +1 -2.69333893 +1
Tc 1.38842899 +1 1.93509861 +1 -1.37864825 +1
Tc 6.96639468 +1 5.08091282 +1 -2.70312307 +1
Tc 4.79280838 +1 4.41334807 +1 -1.42511485 +1
Tc -1.22482850 +1 1.89272979 +1 -3.96431480 +1
Tc -3.34440694 +1 1.21766540 +1 -2.67365318 +1
Tc 2.25108095 +1 4.38613528 +1 -3.96298933 +1
Tc 0.12180883 +1 3.68142218 +1 -2.69109910 +1
Tc 5.67616745 +1 6.83728530 +1 -3.91774031 +1
Tc 3.48971785 +1 6.18849068 +1 -2.67875754 +1
Tc 2.64726567 +1 -3.51649188 +1 -2.70860597 +1
Tc 0.45835245 +1 -4.14664599 +1 -1.41163403 +1
Tc 6.15808361 +1 -0.95343370 +1 -2.69513678 +1
Tc 3.99349746 +1 -1.60978624 +1 -1.42031771 +1
Tc 9.56283127 +1 1.54263081 +1 -2.67293965 +1
Tc 7.38884586 +1 0.86359832 +1 -1.41411794 +1
Tc 1.37219452 +1 -1.71470599 +1 -3.90994613 +1
Tc -0.78947592 +1 -2.36072597 +1 -2.67865713 +1
Tc 4.83361961 +1 0.81758856 +1 -3.95701376 +1
Tc 2.65275323 +1 0.17427761 +1 -2.71566404 +1
Tc 8.22657845 +1 3.30278325 +1 -3.96612292 +1
Tc 6.08016682 +1 2.62613960 +1 -2.68532126 +1
Tc 0.15057615 +1 0.10698698 +1 -5.20446354 +1
Tc -2.04569524 +1 -0.53180434 +1 -3.97515829 +1
Tc 3.51420790 +1 2.58643867 +1 -5.22096140 +1
Tc 1.35514469 +1 1.89972283 +1 -3.92625781 +1
Tc 6.94411769 +1 5.06934462 +1 -5.22681994 +1
Tc 4.77932507 +1 4.41087349 +1 -3.96394922 +1
Tv 10.30359709 +1 7.48362171 +1 0.00488113 +1
Tv -3.88822879 +1 5.33938292 +1 -3.80777222 +1
Tv 3.88247637 +1 -5.33379066 +1 -3.82169819 +1