SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 22:53:10 2021
No. of days remaining = 364
Empirical Formula: O48 In32 = 80 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium(iii) oxide (In2O3) (ICSD 14388)
h=-221.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3666.00883 KCAL/MOL = -15338.58095 KJ/MOL
H.o.F. per unit cell = -229.12555 KCAL, for 16 unit cells, unit cell = O3 In2
TOTAL ENERGY = -16016.27209 EV
ELECTRONIC ENERGY = -61468793.91871 EV
CORE-CORE REPULSION = 61452777.64662 EV
VOLUME OF UNIT CELL = 987.641 CUBIC ANGSTROMS
DENSITY = 7.469 GRAMS/CC
A = 9.959 ANGSTROMS
B = 9.956 ANGSTROMS
C = 9.961 ANGSTROMS
ALPHA = 89.953 DEGREES
BETA = 89.959 DEGREES
GAMMA = 89.972 DEGREES
GRADIENT NORM = 3.77426 = 0.42197 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 7.074508 EV
HOMO LUMO ENERGIES (EV) = -7.075 2.565
MOLECULAR WEIGHT = 4442.2112
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.09 GPa
Tv( 82) Pressure: -0.01 GPa
Tv( 83) Pressure: -0.09 GPa
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 1 MINUTE AND 24.195 SECONDS
COMPUTATION TIME = 1 MINUTE AND 23.696 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium(iii) oxide (In2O3) (ICSD 14388)
h=-221.3 hr=crc
In -0.02814347 +1 -0.03188163 +1 -0.03277292 +1
In -5.00665685 +1 -0.02960375 +1 -0.03357033 +1
In -0.03279722 +1 -5.01139039 +1 -0.03494198 +1
In -0.03253925 +1 -0.03315752 +1 -5.01360507 +1
In -5.01665096 +1 -5.01140586 +1 -5.01612427 +1
In -0.03795835 +1 -5.01342739 +1 -5.01733916 +1
In -5.01231694 +1 -0.03154587 +1 -5.01490299 +1
In -5.01136978 +1 -5.01016007 +1 -0.03758644 +1
In -2.51613028 +1 -0.03090862 +1 2.24526264 +1
In -2.52398455 +1 -5.01208957 +1 -2.31340106 +1
In -0.02926819 +1 2.24591707 +1 -2.52351384 +1
In -5.01137659 +1 -2.30791585 +1 -2.52684191 +1
In 2.24757890 +1 -2.52329100 +1 -0.03594420 +1
In 2.67366559 +1 2.45895930 +1 -0.03352020 +1
In -2.51958594 +1 -5.01026479 +1 2.66587064 +1
In -2.51987305 +1 -0.03071900 +1 -2.73657711 +1
In -5.00682012 +1 2.67145492 +1 -2.52167208 +1
In -0.03286535 +1 -2.73377282 +1 -2.52496869 +1
In 2.66619853 +1 -2.52342969 +1 -5.01535244 +1
In 2.24710169 +1 2.45453833 +1 -5.01278012 +1
In 2.45327408 +1 -5.01227175 +1 -2.74026643 +1
In 2.46432011 +1 -0.03228621 +1 2.66726699 +1
In -5.00607899 +1 -2.73366158 +1 2.45483603 +1
In -0.02544310 +1 2.66961252 +1 2.45969387 +1
In -2.73455392 +1 2.45756745 +1 -5.01256071 +1
In -2.31150996 +1 -2.52261050 +1 -5.01483219 +1
In 2.45793816 +1 -0.03229923 +1 -2.31059462 +1
In 2.45658975 +1 -5.01196564 +1 2.24254408 +1
In -0.02741518 +1 -2.30865649 +1 2.45543389 +1
In -5.00295533 +1 2.24929927 +1 2.45568511 +1
In -2.30081597 +1 2.45812865 +1 -0.03083765 +1
In -2.73247231 +1 -2.51966366 +1 -0.03548831 +1
O -1.06187649 +1 1.23570903 +1 1.35152340 +1
O -3.97025819 +1 -1.29771018 +1 1.35026209 +1
O -1.07034062 +1 -6.27860714 +1 -1.41881695 +1
O 1.00505682 +1 1.23281907 +1 -6.39704759 +1
O 1.23824723 +1 1.35188996 +1 -1.07013930 +1
O -6.27510776 +1 -1.41220357 +1 -1.07221876 +1
O 1.23325764 +1 -6.39501515 +1 1.00200832 +1
O -1.29800832 +1 1.35207643 +1 -3.97715758 +1
O 1.35724847 +1 -1.06921360 +1 1.23277006 +1
O -6.38767916 +1 1.00941015 +1 1.23396352 +1
O 1.35065463 +1 -3.97460036 +1 -1.30342261 +1
O -1.41718154 +1 -1.06851549 +1 -6.28148785 +1
O -3.98349068 +1 -6.27853998 +1 -6.40146497 +1
O -1.07396749 +1 -3.74562613 +1 -6.40007995 +1
O -3.97476023 +1 1.23469416 +1 -3.63010383 +1
O -6.04928145 +1 -6.27650423 +1 1.34508681 +1
O -6.28310987 +1 -6.39587324 +1 -3.97967881 +1
O 1.23059968 +1 -3.62963913 +1 -3.98001094 +1
O -6.27817195 +1 1.35184987 +1 -6.05237794 +1
O -3.74620632 +1 -6.39630214 +1 -1.07336125 +1
O -6.40068025 +1 -3.97494250 +1 -6.28365373 +1
O 1.34313727 +1 -6.05263555 +1 -6.28419252 +1
O -6.39579574 +1 -1.06635326 +1 -3.74788025 +1
O -3.62651803 +1 -3.97390957 +1 1.23019788 +1
O -6.04952730 +1 -3.74204607 +1 -3.63270582 +1
O 0.99991016 +1 -6.27960291 +1 -3.63438510 +1
O -6.04874282 +1 -1.29959506 +1 -6.40021107 +1
O -3.97428738 +1 -3.74084203 +1 -1.42015332 +1
O -3.74812668 +1 -3.62817379 +1 -6.05098176 +1
O -1.30767778 +1 -6.39622979 +1 -6.05208760 +1
O -3.74405433 +1 -1.41404025 +1 -3.97947812 +1
O -6.27549343 +1 -3.62687530 +1 1.00260404 +1
O -3.63208895 +1 -6.04715716 +1 -3.74740573 +1
O -1.41792047 +1 -3.97453804 +1 -3.74698923 +1
O -3.62867993 +1 1.00628471 +1 -6.28114166 +1
O -6.39642401 +1 -6.04360223 +1 -1.30547011 +1
O 1.00548073 +1 -1.30110201 +1 -1.41781037 +1
O -6.04431534 +1 1.23745636 +1 -1.41648239 +1
O 1.00489009 +1 -3.74259178 +1 1.34664906 +1
O -1.06991550 +1 -1.30037337 +1 -3.63104458 +1
O -1.29696045 +1 -1.41521771 +1 1.00310075 +1
O -3.73736238 +1 1.35113779 +1 1.00323365 +1
O -1.30082897 +1 -3.62910504 +1 -1.07266418 +1
O 1.23240091 +1 -1.41707522 +1 -6.05206793 +1
O -1.41145619 +1 1.00422891 +1 -1.30086343 +1
O -3.62671154 +1 -1.06782522 +1 -1.30364858 +1
O -1.41605736 +1 -6.04810107 +1 1.23204821 +1
O 1.35044144 +1 1.00275943 +1 -3.74592857 +1
Tv 0.00837906 +1 9.95879285 +1 0.00472963 +1
Tv 9.95647209 +1 -0.00348935 +1 -0.00002078 +1
Tv 0.00823244 +1 0.00232338 +1 9.96063474 +1