SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 05:02:04 2021
No. of days remaining = 363
Empirical Formula: O48 Lu32 = 80 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lutetium(iii) oxide (Lu2O3) (ICSD 151762)
h=-448.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -7140.19882 KCAL/MOL = -29874.59188 KJ/MOL
H.o.F. per unit cell = -446.26243 KCAL, for 16 unit cells, unit cell = O3 Lu2
TOTAL ENERGY = -16093.82402 EV
ELECTRONIC ENERGY = -33886005.17603 EV
CORE-CORE REPULSION = 33869911.35201 EV
VOLUME OF UNIT CELL = 1374.912 CUBIC ANGSTROMS
DENSITY = 7.690 GRAMS/CC
A = 11.113 ANGSTROMS
B = 11.110 ANGSTROMS
C = 11.136 ANGSTROMS
ALPHA = 89.958 DEGREES
BETA = 89.958 DEGREES
GAMMA = 90.025 DEGREES
GRADIENT NORM = 30.04897 = 3.35958 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 10.574956 EV
HOMO LUMO ENERGIES (EV) = -10.575 -5.797
MOLECULAR WEIGHT = 6366.9152
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.83 GPa
Tv( 82) Pressure: 0.89 GPa
Tv( 83) Pressure: 0.37 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 16 MINUTES AND 30.969 SECONDS
COMPUTATION TIME = 16 MINUTES AND 24.039 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lutetium(iii) oxide (Lu2O3) (ICSD 151762)
h=-448.9 hr=crc
Lu 0.05414592 +1 -0.09075402 +1 -0.03117588 +1
Lu -5.50002131 +1 -0.07959883 +1 -0.06918626 +1
Lu 0.05360808 +1 5.49155062 +1 -0.04105083 +1
Lu 0.05670308 +1 -0.09667005 +1 5.50092855 +1
Lu -5.48863758 +1 5.46497941 +1 -5.64011853 +1
Lu 0.02157764 +1 5.49161672 +1 5.52262970 +1
Lu -5.52981536 +1 -0.07380252 +1 5.48793843 +1
Lu -5.50179799 +1 5.47296726 +1 -0.07565867 +1
Lu -2.74933153 +1 -0.13304967 +1 -2.90927110 +1
Lu -2.74372237 +1 5.48237255 +1 2.78252459 +1
Lu 0.07865980 +1 -2.91460786 +1 -2.82748370 +1
Lu -5.48555428 +1 2.75143642 +1 -2.85580310 +1
Lu -2.77449496 +1 -2.85910804 +1 -0.04787808 +1
Lu -2.66656279 +1 2.71145504 +1 -0.06129797 +1
Lu -2.70677199 +1 5.47775227 +1 -2.78296741 +1
Lu -2.73158778 +1 -0.06688329 +1 2.66034881 +1
Lu 5.62577743 +1 -2.80049980 +1 -2.79607176 +1
Lu 0.11490604 +1 2.67077823 +1 -2.80163718 +1
Lu -2.68465648 +1 -2.85252568 +1 5.50255614 +1
Lu -2.84201246 +1 2.72922603 +1 5.50810368 +1
Lu 2.81321837 +1 5.48583820 +1 2.69330581 +1
Lu 2.85249287 +1 -0.07842707 +1 -2.75267469 +1
Lu -5.51394536 +1 2.64036504 +1 2.70979645 +1
Lu 0.04813233 +1 -2.79759201 +1 2.74193363 +1
Lu 2.73778625 +1 2.71898736 +1 5.53701510 +1
Lu 2.93337627 +1 -2.86609161 +1 -5.59313853 +1
Lu 2.82944883 +1 -0.05770880 +1 2.81326820 +1
Lu 2.84314813 +1 5.48553728 +1 -2.87856430 +1
Lu 0.03098332 +1 2.76697674 +1 2.73971304 +1
Lu -5.50695197 +1 -2.91803677 +1 2.71082827 +1
Lu 2.89645800 +1 2.71586845 +1 -0.02210370 +1
Lu 2.78599417 +1 -2.85422654 +1 -0.02760207 +1
O -1.22524600 +1 1.28843562 +1 1.39182925 +1
O -4.23071651 +1 -1.42660382 +1 1.45672334 +1
O -1.13726666 +1 4.17161450 +1 -1.56573158 +1
O 1.28629147 +1 1.26917251 +1 4.01934131 +1
O 1.37254945 +1 1.47170743 +1 -1.28041784 +1
O 4.25356469 +1 -1.58018486 +1 -1.31027589 +1
O 1.40203983 +1 3.97334268 +1 1.24627678 +1
O -2.00377522 +1 1.94912162 +1 -2.74711807 +1
O 1.55110830 +1 -1.30481624 +1 1.31298740 +1
O 4.10193810 +1 1.20693898 +1 1.34659409 +1
O 1.59722564 +1 -4.34882056 +1 -1.39294765 +1
O -1.47138914 +1 -1.31175457 +1 4.17482881 +1
O -4.19189204 +1 4.07416449 +1 4.03704735 +1
O -1.22308402 +1 -4.26950501 +1 4.00344501 +1
O -4.16538295 +1 1.26779776 +1 -4.16012256 +1
O 4.32894154 +1 4.12469775 +1 1.49896809 +1
O -6.83912621 +1 3.94939677 +1 -4.38349901 +1
O 1.44665772 +1 -4.12235129 +1 -4.33042403 +1
O 4.22044294 +1 1.44659277 +1 4.26698073 +1
O -4.13874616 +1 3.97374757 +1 -1.33652583 +1
O -7.02884639 +1 -4.36780327 +1 4.13635361 +1
O 1.53986765 +1 4.20360534 +1 4.17018432 +1
O 4.11856377 +1 -1.34047178 +1 -4.23537107 +1
O -3.97652400 +1 -4.36531039 +1 1.30898751 +1
O 4.34724103 +1 6.84411277 +1 -4.09978492 +1
O 1.33754904 +1 4.11894460 +1 -4.07732388 +1
O 4.30807922 +1 -1.42083933 +1 4.02710397 +1
O -4.20467088 +1 -4.27459443 +1 -1.57022973 +1
O -4.16993025 +1 6.98675210 +1 4.22393486 +1
O -1.31929827 +1 3.94277901 +1 4.27532818 +1
O -4.09812484 +1 -1.58783875 +1 -4.34063416 +1
O 4.25404146 +1 -4.10474499 +1 1.25337537 +1
O -3.96385562 +1 4.20819797 +1 -4.28180163 +1
O -1.42684629 +1 -4.35152560 +1 -4.25747971 +1
O -3.98912348 +1 1.20985933 +1 4.14362273 +1
O 4.10326389 +1 4.20917483 +1 -1.39159512 +1
O 1.32768728 +1 -1.41262826 +1 -1.54923797 +1
O 4.34025775 +1 1.28036202 +1 -1.54098924 +1
O 1.33702510 +1 -4.24677837 +1 1.49435731 +1
O -1.15682420 +1 -1.34242635 +1 -4.07821739 +1
O -1.28518331 +1 -1.58504849 +1 1.22494578 +1
O -4.14162726 +1 1.45216112 +1 1.20728104 +1
O -1.28184629 +1 -4.10383420 +1 -1.31968692 +1
O 1.36652991 +1 -1.56389337 +1 4.28273273 +1
O -1.49101542 +1 1.29395533 +1 -1.49493358 +1
O -3.98109589 +1 -1.35939305 +1 -1.42167609 +1
O -1.49198032 +1 4.20927969 +1 1.30921270 +1
O 1.46913349 +1 1.20234438 +1 -4.22091951 +1
Tv -0.01877355 +1 11.11294344 +1 -0.01217246 +1
Tv 11.10945780 +1 0.01405532 +1 0.05636352 +1
Tv -0.04843519 +1 0.02029507 +1 11.13631300 +1