SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 00:39:08 2021
No. of days remaining = 364
Empirical Formula: Ir32 Cl96 = 128 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium(iii) trichloride (IrCl3) (ICSD 25716)
h=-58.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1467.22604 KCAL/MOL = -6138.87374 KJ/MOL
H.o.F. per unit cell = -45.85081 KCAL, for 32 unit cells, unit cell = Ir1 Cl3
TOTAL ENERGY = -36619.76717 EV
ELECTRONIC ENERGY = -111664842.65468 EV
CORE-CORE REPULSION = 111628222.88751 EV
VOLUME OF UNIT CELL = 1391.221 CUBIC ANGSTROMS
DENSITY = 5.702 GRAMS/CC
A = 20.593 ANGSTROMS
B = 9.815 ANGSTROMS
C = 6.883 ANGSTROMS
ALPHA = 89.930 DEGREES
BETA = 90.115 DEGREES
GAMMA = 89.995 DEGREES
VOLUME OF CLUSTER = 2782.44294 ANGSTROMS**3 = 1675.625 CM**3/MOLE
GRADIENT NORM = 18.51851 = 1.63682 PER ATOM
NO. OF FILLED LEVELS = 480
IONIZATION POTENTIAL = 8.502632 EV
HOMO LUMO ENERGIES (EV) = -8.503 -3.266
MOLECULAR WEIGHT = 9554.5280
Pressure required to constrain translation vectors
Tv( 129) Pressure: 0.47 GPa
Tv( 130) Pressure: 0.06 GPa
Tv( 131) Pressure: 0.49 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 1 HOUR 14 MINUTES AND 58.492 SECONDS
COMPUTATION TIME = 1 HOUR 14 MINUTES AND 28.246 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium(iii) trichloride (IrCl3) (ICSD 25716)
h=-58.7 hr=crc
Ir -0.07308238 +1 0.03155583 +1 0.08370358 +1
Ir -8.18306609 +1 -0.26981981 +1 -2.26816454 +1
Ir -2.50073590 +1 -1.87506899 +1 -1.45293236 +1
Ir -13.83755012 +1 -0.79424294 +1 7.64547459 +1
Ir -11.42995790 +1 -0.13576438 +1 -1.14297834 +1
Ir 3.16366705 +1 -0.10118103 +1 -1.05736774 +1
Ir -10.60568961 +1 -0.93775280 +1 6.50089739 +1
Ir -5.74478041 +1 -1.75190582 +1 -0.32688866 +1
Ir -9.80202136 +1 -2.98624097 +1 3.83753583 +1
Ir 1.54063347 +1 -4.06216407 +1 -5.24765486 +1
Ir -12.23904046 +1 1.91185248 +1 1.51787705 +1
Ir -4.12802402 +1 2.20975778 +1 3.86043644 +1
Ir -1.69019901 +1 -3.91767859 +1 -4.11176194 +1
Ir -6.55156289 +1 -3.11316931 +1 2.72774107 +1
Ir -0.88760481 +1 2.07527122 +1 2.74005285 +1
Ir -15.47629676 +1 2.04653802 +1 2.64436130 +1
Cl 1.54915248 +1 -1.62960027 +1 -0.29123310 +1
Cl -8.18241596 +1 -1.45630354 +1 3.08566985 +1
Cl -4.12667226 +1 -0.21813010 +1 -1.07570516 +1
Cl -13.85851226 +1 0.38105526 +1 2.26942884 +1
Cl -9.80509940 +1 -1.79690367 +1 -1.51135944 +1
Cl -0.07267952 +1 -2.39089349 +1 -4.87879893 +1
Cl -12.22013610 +1 0.72982871 +1 6.87769786 +1
Cl -2.50753617 +1 0.54455317 +1 3.49279993 +1
Cl -8.17613156 +1 -4.64700490 +1 3.46569865 +1
Cl 1.54477355 +1 1.56173662 +1 -0.67599102 +1
Cl -13.85935107 +1 3.57738326 +1 1.88892221 +1
Cl -4.11616318 +1 -3.40795935 +1 -0.69771259 +1
Cl -0.07624809 +1 -5.58939980 +1 -4.48128994 +1
Cl -9.80429952 +1 1.39250569 +1 -1.89008213 +1
Cl -2.50878016 +1 3.74002147 +1 3.10457078 +1
Cl -12.22736454 +1 -2.46415460 +1 7.25713980 +1
Cl 0.65746431 +1 0.35589221 +1 2.29934989 +1
Cl -8.91849640 +1 -0.46907741 +1 -4.49717492 +1
Cl -5.72785737 +1 -2.90239232 +1 4.92351121 +1
Cl -2.51490384 +1 -4.25451251 +1 -6.29112156 +1
Cl -3.23237608 +1 -2.19655369 +1 -3.66729191 +1
Cl -13.09870332 +1 -0.59194685 +1 9.87160084 +1
Cl -16.31780086 +1 1.84195843 +1 0.45508123 +1
Cl -0.06787464 +1 2.41600564 +1 4.92172697 +1
Cl -10.70220851 +1 0.18818361 +1 1.07347055 +1
Cl 2.41968451 +1 -0.31864840 +1 -3.28071408 +1
Cl 2.36560163 +1 -3.85951043 +1 -3.05036457 +1
Cl -10.63347830 +1 -3.30369774 +1 1.65713712 +1
Cl -11.34228665 +1 -1.26661858 +1 4.28817780 +1
Cl -5.01094345 +1 -1.54033794 +1 1.90035093 +1
Cl -4.96106592 +1 2.01342968 +1 1.66614308 +1
Cl -11.41049567 +1 2.23002893 +1 3.69906416 +1
Cl -9.06698792 +1 -2.65943346 +1 6.04961004 +1
Cl 0.80009530 +1 -4.26237131 +1 -7.47399917 +1
Cl 3.99537812 +1 0.11265189 +1 1.13458055 +1
Cl -12.24166957 +1 -0.45938195 +1 -3.32956251 +1
Cl -12.97573624 +1 1.58175070 +1 -0.69455427 +1
Cl -3.38725803 +1 2.40424254 +1 6.08718643 +1
Cl -6.57059475 +1 -1.96535461 +1 -2.52009922 +1
Cl -9.79627782 +1 -0.61243202 +1 8.68707839 +1
Cl -0.94829883 +1 -3.58376814 +1 -1.90255971 +1
Cl -7.28182649 +1 -3.32760689 +1 0.49939021 +1
Cl -7.36555442 +1 -0.06505959 +1 -0.07028460 +1
Cl -0.89969435 +1 -0.27836751 +1 -2.09806752 +1
Cl -1.62365944 +1 1.74233775 +1 0.52876943 +1
Cl -14.72830535 +1 2.25997907 +1 4.86494566 +1
Cl -14.66106440 +1 -0.99908263 +1 5.45085385 +1
Cl -1.67747301 +1 -1.56368735 +1 0.72983235 +1
Ir -0.09878857 +1 6.88071995 +1 -0.71442345 +1
Ir -8.21484723 +1 6.57712646 +1 -3.08752653 +1
Ir -2.52673255 +1 4.95953492 +1 -2.26687081 +1
Ir -13.86179878 +1 6.04233733 +1 6.85042525 +1
Ir -11.45900729 +1 6.71141800 +1 -1.96266527 +1
Ir 3.14334488 +1 6.75103443 +1 -1.85636247 +1
Ir -10.62904036 +1 5.89403967 +1 5.71237016 +1
Ir -5.77895872 +1 5.08013296 +1 -1.14344178 +1
Ir -9.81233574 +1 3.83287886 +1 3.05772711 +1
Ir 1.52042041 +1 2.75269022 +1 -6.05123232 +1
Ir -12.26797735 +1 8.77220515 +1 0.68877393 +1
Ir -4.14724019 +1 9.07348766 +1 3.05312402 +1
Ir -1.71509870 +1 2.89795446 +1 -4.92657449 +1
Ir -6.56731026 +1 3.71113797 +1 1.92981007 +1
Ir -0.90213293 +1 8.94004529 +1 1.94457181 +1
Ir -15.49919040 +1 8.90701436 +1 1.83096805 +1
Cl 1.52816625 +1 5.22304830 +1 -1.08790235 +1
Cl -8.19325315 +1 5.36640755 +1 2.31039602 +1
Cl -4.16073931 +1 6.61203251 +1 -1.89891039 +1
Cl -13.88258691 +1 7.24352295 +1 1.45256163 +1
Cl -9.83926453 +1 5.04778534 +1 -2.34297476 +1
Cl -0.09348490 +1 4.42238504 +1 -5.68461491 +1
Cl -12.24017690 +1 7.56595248 +1 6.08910182 +1
Cl -2.51936195 +1 7.41306430 +1 2.70447911 +1
Cl -8.17840852 +1 2.17836583 +1 2.69582469 +1
Cl 1.52374612 +1 8.41173678 +1 -1.46358596 +1
Cl -13.88980565 +1 10.43626177 +1 1.05509215 +1
Cl -4.15039631 +1 3.42540584 +1 -1.52632962 +1
Cl -0.10226197 +1 1.22551976 +1 -5.29859267 +1
Cl -9.84181063 +1 8.23798950 +1 -2.72865221 +1
Cl -2.52039865 +1 10.60666703 +1 2.31860421 +1
Cl -12.24778276 +1 4.37055476 +1 6.48199256 +1
Cl 0.63026642 +1 7.20954821 +1 1.50097939 +1
Cl -8.93817542 +1 6.38673752 +1 -5.31965131 +1
Cl -5.73315156 +1 3.90872593 +1 4.12271975 +1
Cl -2.53094752 +1 2.55137238 +1 -7.10857787 +1
Cl -3.24778603 +1 4.62956209 +1 -4.48424898 +1
Cl -13.12567394 +1 6.23527711 +1 9.07913405 +1
Cl -16.32567094 +1 8.70237205 +1 -0.36469009 +1
Cl -0.08430328 +1 9.28411451 +1 4.12516007 +1
Cl -10.73160472 +1 7.04645125 +1 0.25120381 +1
Cl 2.40407696 +1 6.54014626 +1 -4.08125376 +1
Cl 2.34908008 +1 2.94288423 +1 -3.85522522 +1
Cl -10.63210587 +1 3.50483518 +1 0.87407740 +1
Cl -11.36040849 +1 5.54954119 +1 3.49986681 +1
Cl -5.04181944 +1 5.28957288 +1 1.08252695 +1
Cl -4.95852589 +1 8.87604027 +1 0.85182837 +1
Cl -11.44431555 +1 9.09853817 +1 2.86907133 +1
Cl -9.08911551 +1 4.17004170 +1 5.27266768 +1
Cl 0.77644153 +1 2.56824746 +1 -8.27642977 +1
Cl 3.97526874 +1 6.95425590 +1 0.33627392 +1
Cl -12.27681808 +1 6.37358515 +1 -4.14322731 +1
Cl -13.00388891 +1 8.43108701 +1 -1.52030617 +1
Cl -3.42141630 +1 9.26105873 +1 5.28368553 +1
Cl -6.60995622 +1 4.87486840 +1 -3.33563687 +1
Cl -9.81408987 +1 6.23586235 +1 7.89450625 +1
Cl -0.97643677 +1 3.24703539 +1 -2.71772647 +1
Cl -7.31125218 +1 3.50886083 +1 -0.29491675 +1
Cl -7.40049977 +1 6.76703870 +1 -0.88735619 +1
Cl -0.92382350 +1 6.56286409 +1 -2.89614763 +1
Cl -1.64226911 +1 8.59750455 +1 -0.26250373 +1
Cl -14.75597414 +1 9.11489636 +1 4.05438803 +1
Cl -14.68335076 +1 5.84949560 +1 4.65211554 +1
Cl -1.70802877 +1 5.28370372 +1 -0.08207418 +1
Tv 19.43243843 +1 -0.79788815 +1 -6.76820071 +1
Tv 3.24890238 +1 1.11200237 +1 9.19436738 +1
Tv -0.03337603 +1 13.67072597 +1 -1.62361154 +1