SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 00:54:50 2021
No. of days remaining = 364
Empirical Formula: Ir108 = 108 atoms
RELSCF=100 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium (Ir) (ICSD 640730) fcc
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 2810.14242 KCAL/MOL = 11757.63590 KJ/MOL
H.o.F. per unit cell = 26.01984 KCAL, for 108 unit cells, unit cell = Ir1
TOTAL ENERGY = -36928.68675 EV
ELECTRONIC ENERGY = -215292264.81223 EV
CORE-CORE REPULSION = 215255336.12547 EV
VOLUME OF UNIT CELL = 72.534 CUBIC ANGSTROMS
DENSITY = 17.602 GRAMS/CC
A = 4.179 ANGSTROMS
B = 4.158 ANGSTROMS
C = 4.175 ANGSTROMS
ALPHA = 89.857 DEGREES
BETA = 89.525 DEGREES
GAMMA = 89.635 DEGREES
VOLUME OF CLUSTER = 1958.40509 ANGSTROMS**3 = 1179.378 CM**3/MOLE
GRADIENT NORM = 4.87879 = 0.46946 PER ATOM
NO. OF FILLED LEVELS = 486
IONIZATION POTENTIAL = 5.689540 EV
HOMO LUMO ENERGIES (EV) = -5.690 -3.117
MOLECULAR WEIGHT = 20759.7600
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.03 GPa
Tv( 110) Pressure: 0.03 GPa
Tv( 111) Pressure: 0.13 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 1 HOUR 38 MINUTES AND 0.211 SECONDS
COMPUTATION TIME = 1 HOUR 37 MINUTES AND 23.034 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=100 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium (Ir) (ICSD 640730) fcc
h=0 hr=element
Ir -0.41449305 +1 -0.15749396 +1 -0.04123793 +1
Ir -3.31710314 +1 -0.35399293 +1 -0.19982242 +1
Ir -1.97571162 +1 -2.89571834 +1 -0.01826899 +1
Ir -1.76450366 +1 -0.95571893 +1 -2.59131836 +1
Ir 2.52984965 +1 1.44388016 +1 -2.64667783 +1
Ir -0.26035751 +1 1.52980883 +1 -2.54861008 +1
Ir 1.13325005 +1 -1.03950617 +1 -2.56777171 +1
Ir 1.04213271 +1 0.54145042 +1 -4.92235647 +1
Ir 5.63027506 +1 3.26761134 +1 -4.92730218 +1
Ir 2.61102535 +1 3.23897208 +1 -4.85657158 +1
Ir 4.12361113 +1 0.67963629 +1 -4.82519202 +1
Ir 4.14383266 +1 2.36328898 +1 -7.43134533 +1
Ir 2.45401480 +1 -1.94519995 +1 2.34718014 +1
Ir -0.41625213 +1 -1.96704341 +1 2.13740312 +1
Ir 1.06512558 +1 -4.36788185 +1 2.29642110 +1
Ir 1.22934180 +1 -2.69004576 +1 -0.02334512 +1
Ir 5.52881673 +1 -0.32752116 +1 -0.28765158 +1
Ir 2.66623141 +1 -0.12807366 +1 -0.18201096 +1
Ir 4.09337794 +1 -2.77301981 +1 -0.21136809 +1
Ir 3.94655374 +1 -1.16627129 +1 -2.50603575 +1
Ir 8.61405955 +1 1.64555986 +1 -2.46029021 +1
Ir 5.56299176 +1 1.57602322 +1 -2.50388198 +1
Ir 7.14959909 +1 -0.91751819 +1 -2.60579062 +1
Ir 6.99159121 +1 0.47831035 +1 -5.05071677 +1
Ir 5.57046967 +1 -3.52771301 +1 4.64120419 +1
Ir 2.50006197 +1 -3.65564602 +1 4.67662740 +1
Ir 3.93357048 +1 -6.25273783 +1 4.65219172 +1
Ir 4.11068681 +1 -4.44647605 +1 2.42007118 +1
Ir 8.44331828 +1 -1.92978580 +1 2.12563954 +1
Ir 5.53018293 +1 -1.75987301 +1 2.24791158 +1
Ir 7.04659123 +1 -4.54721590 +1 2.18345049 +1
Ir 6.85858711 +1 -2.88887429 +1 -0.03426145 +1
Ir 11.51759701 +1 -0.16616272 +1 -0.14288920 +1
Ir 8.42254137 +1 -0.25263559 +1 -0.07293843 +1
Ir 10.11827351 +1 -2.66336434 +1 -0.03025220 +1
Ir 9.96589713 +1 -1.05340739 +1 -2.65599533 +1
Ir -0.30463729 +1 3.32277240 +1 2.22350082 +1
Ir -3.39501521 +1 2.99912267 +1 2.35226520 +1
Ir -1.61588535 +1 0.68024765 +1 2.30877350 +1
Ir -1.83962970 +1 2.19935149 +1 -0.22071737 +1
Ir 2.53844037 +1 4.89076706 +1 -0.03726378 +1
Ir -0.30294609 +1 4.86206406 +1 -0.20132047 +1
Ir 0.99968633 +1 2.35531184 +1 -0.18106972 +1
Ir 1.27718277 +1 4.17920917 +1 -2.49765325 +1
Ir 5.65759800 +1 6.57354543 +1 -2.57881801 +1
Ir 2.64287204 +1 6.70822920 +1 -2.55216086 +1
Ir 4.08081595 +1 3.97186464 +1 -2.57193204 +1
Ir 3.97938930 +1 5.75270119 +1 -4.94438065 +1
Ir 2.64197157 +1 1.63008232 +1 4.57995560 +1
Ir -0.44056394 +1 1.32345648 +1 4.74770166 +1
Ir 1.25826703 +1 -1.02372305 +1 4.73323643 +1
Ir 1.18635730 +1 0.68295026 +1 2.17425930 +1
Ir 5.51319838 +1 3.24667098 +1 2.33130056 +1
Ir 2.59806921 +1 3.08330851 +1 2.14042552 +1
Ir 3.95738626 +1 0.62607837 +1 2.29811809 +1
Ir 4.22958095 +1 2.40451671 +1 -0.05967432 +1
Ir 8.57501728 +1 4.94862585 +1 -0.08312290 +1
Ir 5.60807222 +1 5.06553231 +1 -0.09485290 +1
Ir 6.99573365 +1 2.16481944 +1 -0.18724176 +1
Ir 6.87427553 +1 4.06423861 +1 -2.44586615 +1
Ir 5.64923405 +1 -0.12026347 +1 7.11524810 +1
Ir 2.54531260 +1 -0.26994427 +1 7.15702023 +1
Ir 4.25785631 +1 -2.66645864 +1 7.07010564 +1
Ir 4.07245139 +1 -1.12382574 +1 4.57798655 +1
Ir 8.35111411 +1 1.48453328 +1 4.74057655 +1
Ir 5.56375899 +1 1.46087814 +1 4.54174163 +1
Ir 6.89320465 +1 -1.05040239 +1 4.64950164 +1
Ir 7.16402466 +1 0.73734678 +1 2.34021714 +1
Ir 11.50852556 +1 3.18399130 +1 2.17558281 +1
Ir 8.56788174 +1 3.31130772 +1 2.25304403 +1
Ir 9.96892314 +1 0.55781342 +1 2.17769377 +1
Ir 9.87130297 +1 2.38633802 +1 -0.06136152 +1
Ir -0.35029910 +1 6.43391012 +1 4.58584157 +1
Ir -3.12895072 +1 6.72116504 +1 4.66864132 +1
Ir -1.84679276 +1 3.95213281 +1 4.53990876 +1
Ir -1.91596341 +1 5.70909215 +1 2.33861452 +1
Ir 2.78109927 +1 8.39912844 +1 2.28781112 +1
Ir -0.38683057 +1 8.27617999 +1 2.30157797 +1
Ir 1.23343543 +1 5.90052568 +1 2.29143749 +1
Ir 1.04401911 +1 7.41199881 +1 -0.25547673 +1
Ir 5.41329660 +1 9.99493602 +1 -0.13184751 +1
Ir 2.62640719 +1 9.86813849 +1 -0.19729796 +1
Ir 4.06997711 +1 7.49285722 +1 -0.10339734 +1
Ir 4.17161088 +1 9.19149955 +1 -2.48362581 +1
Ir 2.55834238 +1 4.70338006 +1 7.03350326 +1
Ir -0.28178203 +1 4.98809908 +1 7.12969449 +1
Ir 1.12500608 +1 2.29554462 +1 6.91273906 +1
Ir 1.09293341 +1 4.06080818 +1 4.68132191 +1
Ir 5.67340041 +1 6.67182448 +1 4.68739074 +1
Ir 2.44439625 +1 6.62500277 +1 4.77853433 +1
Ir 4.14978595 +1 4.15661721 +1 4.72843370 +1
Ir 4.01964909 +1 5.69999587 +1 2.17689083 +1
Ir 8.44922639 +1 8.28886099 +1 2.34361973 +1
Ir 5.65714836 +1 8.29661172 +1 2.22730833 +1
Ir 6.84860960 +1 5.68040360 +1 2.35867172 +1
Ir 7.22964109 +1 7.54494708 +1 -0.10535086 +1
Ir 5.54665466 +1 3.07587696 +1 9.38249209 +1
Ir 2.68444258 +1 3.31894381 +1 9.52258987 +1
Ir 4.04635215 +1 0.58006158 +1 9.37007671 +1
Ir 4.07283679 +1 2.35685461 +1 7.09479364 +1
Ir 8.61408661 +1 5.08220733 +1 7.08628310 +1
Ir 5.35799165 +1 4.91535886 +1 7.16371751 +1
Ir 7.06471679 +1 2.40738254 +1 7.06558107 +1
Ir 7.02091760 +1 4.04054190 +1 4.63191741 +1
Ir 11.36444225 +1 6.63908271 +1 4.70082230 +1
Ir 8.53518596 +1 6.53442855 +1 4.54352182 +1
Ir 9.97183062 +1 4.11175370 +1 4.74720055 +1
Ir 10.12265019 +1 5.87383074 +1 2.28838003 +1
Tv 8.87865479 +1 5.16270161 +1 -7.18864182 +1
Tv 8.86170219 +1 -5.04410617 +1 7.18409570 +1
Tv 0.02880606 +1 10.24161799 +1 7.20977372 +1