SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 08:43:04 2021
No. of days remaining = 363
Empirical Formula: O48 Mn32 = 80 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(iii) oxide (Mn2O3) (ICSD 159865)
h=-229.2 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4093.02674 KCAL/MOL = -17125.22387 KJ/MOL
H.o.F. per unit cell = -255.81417 KCAL, for 16 unit cells, unit cell = O3 Mn2
TOTAL ENERGY = -21669.81988 EV
ELECTRONIC ENERGY = -110026760.11668 EV
CORE-CORE REPULSION = 110005090.29681 EV
VOLUME OF UNIT CELL = 747.829 CUBIC ANGSTROMS
DENSITY = 5.609 GRAMS/CC
A = 9.062 ANGSTROMS
B = 9.069 ANGSTROMS
C = 9.100 ANGSTROMS
ALPHA = 90.063 DEGREES
BETA = 90.185 DEGREES
GAMMA = 89.751 DEGREES
GRADIENT NORM = 4.60735 = 0.51512 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 5.350407 EV
HOMO LUMO ENERGIES (EV) = -5.350 -1.528
MOLECULAR WEIGHT = 2525.9872
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.01 GPa
Tv( 82) Pressure: -0.06 GPa
Tv( 83) Pressure: 0.04 GPa
SCF CALCULATIONS = 38
WALL-CLOCK TIME = 1 HOUR 42 MINUTES AND 10.637 SECONDS
COMPUTATION TIME = 1 HOUR 41 MINUTES AND 33.431 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(iii) oxide (Mn2O3) (ICSD 159865)
h=-229.2 hr=dean
Mn 0.02522183 +1 -0.04121318 +1 -0.02003178 +1
Mn 4.58108395 +1 -0.02703352 +1 0.00163642 +1
Mn 0.00865559 +1 -4.56359064 +1 -0.00640016 +1
Mn 0.05591318 +1 -0.01518829 +1 -4.53800119 +1
Mn 4.52702578 +1 -4.57687478 +1 4.55873947 +1
Mn 0.00913752 +1 -4.55355145 +1 -4.56241510 +1
Mn 4.58532813 +1 -0.01631740 +1 -4.55354921 +1
Mn 4.54108827 +1 -4.56418545 +1 -0.01799951 +1
Mn -2.23383185 +1 -0.05514582 +1 2.22592700 +1
Mn -2.24884314 +1 -4.56962452 +1 -2.30278182 +1
Mn 0.04010269 +1 2.24086175 +1 -2.29610317 +1
Mn 4.56385238 +1 -2.27397353 +1 -2.25401641 +1
Mn 2.29368840 +1 -2.29713112 +1 0.00183603 +1
Mn 2.30675215 +1 2.20808902 +1 0.01123362 +1
Mn -2.28290795 +1 -4.57699288 +1 2.28421683 +1
Mn -2.22849878 +1 -0.02115337 +1 -2.28432076 +1
Mn 4.57474046 +1 2.24218547 +1 -2.25680515 +1
Mn 0.02867471 +1 -2.30583423 +1 -2.30631745 +1
Mn 2.30219053 +1 -2.28396040 +1 -4.56558777 +1
Mn 2.31274452 +1 2.26805654 +1 -4.56611771 +1
Mn 2.28392785 +1 -4.54873041 +1 -2.31519841 +1
Mn 2.26437524 +1 -0.04616002 +1 2.28128325 +1
Mn 4.54575164 +1 -2.30330721 +1 2.26971071 +1
Mn 0.01920053 +1 2.22456708 +1 2.27782164 +1
Mn -2.27207963 +1 2.19434108 +1 4.53012860 +1
Mn -2.24533429 +1 -2.28212869 +1 -4.56107974 +1
Mn 2.30643150 +1 -0.03149071 +1 -2.24726226 +1
Mn 2.28429884 +1 -4.57422953 +1 2.25426792 +1
Mn 0.00693651 +1 -2.31255180 +1 2.26983036 +1
Mn -4.51189309 +1 2.20389626 +1 2.23569487 +1
Mn -2.22320825 +1 2.23463509 +1 -0.01131135 +1
Mn -2.23060914 +1 -2.30993677 +1 -0.02852046 +1
O 1.18254265 +1 -1.05184421 +1 -1.26048181 +1
O 3.43663399 +1 1.05000040 +1 -1.22728806 +1
O 1.09973215 +1 -3.49638214 +1 1.21791798 +1
O -1.03907750 +1 -1.10590605 +1 -3.35251633 +1
O -1.07749251 +1 -1.24784244 +1 1.06324353 +1
O -3.41409956 +1 1.15052681 +1 1.08800987 +1
O -1.03697496 +1 -3.36004793 +1 -1.10333997 +1
O 1.08073098 +1 -1.26484919 +1 3.44665401 +1
O -1.13109448 +1 1.03786449 +1 -1.08427583 +1
O -3.27491794 +1 -1.10509723 +1 -1.08766402 +1
O -1.25869742 +1 3.47918466 +1 1.09577417 +1
O 1.42050495 +1 1.04868042 +1 -3.45299195 +1
O 3.41311768 +1 -3.52519835 +1 -3.30099852 +1
O 1.17588075 +1 3.43002646 +1 -3.32676510 +1
O 3.45950439 +1 -1.11343473 +1 3.32073750 +1
O -3.42225183 +1 -3.46937602 +1 -1.23333753 +1
O 5.62879106 +1 -3.36866366 +1 3.47431998 +1
O -1.07670127 +1 3.28506091 +1 3.42875446 +1
O -3.42694271 +1 -1.23506772 +1 -3.48660067 +1
O 3.48560499 +1 -3.35711853 +1 1.08516767 +1
O -3.35085737 +1 -5.63247342 +1 -3.49569964 +1
O -1.19873758 +1 -3.48443253 +1 -3.49873685 +1
O -3.24296082 +1 0.96475359 +1 3.42268917 +1
O 3.19541491 +1 3.43787309 +1 -1.10017026 +1
O -3.35585568 +1 3.39322832 +1 3.27149387 +1
O -1.14437536 +1 -3.48827981 +1 3.29060280 +1
O -3.42908289 +1 1.04256274 +1 -3.31584690 +1
O 3.46973860 +1 3.37716214 +1 1.19614737 +1
O 3.37475067 +1 -5.86499984 +1 -3.46368359 +1
O 1.13337556 +1 -3.34763290 +1 -3.47635647 +1
O 3.40208025 +1 1.26434489 +1 3.47351585 +1
O -3.41460147 +1 3.26614923 +1 -1.13390048 +1
O 3.31899165 +1 -3.50685591 +1 3.45502021 +1
O 1.33322588 +1 3.28748316 +1 3.44418205 +1
O 3.22812131 +1 -0.98865115 +1 -3.44436644 +1
O -3.16377427 +1 -3.61433310 +1 1.06397298 +1
O -1.14361888 +1 1.03986818 +1 1.24382023 +1
O -3.37378546 +1 -1.13998725 +1 1.21683542 +1
O -1.03237294 +1 3.41742324 +1 -1.26123167 +1
O 1.09338244 +1 1.04749293 +1 3.33863989 +1
O 1.20918028 +1 1.28799638 +1 -1.08277990 +1
O 3.46153404 +1 -1.23558545 +1 -1.08827288 +1
O 1.15322960 +1 3.18335650 +1 1.05655009 +1
O -1.05492284 +1 1.21168951 +1 -3.43911901 +1
O 1.23494359 +1 -1.11072236 +1 1.07288765 +1
O 3.25113329 +1 1.15311512 +1 1.09285147 +1
O 1.36521182 +1 -3.58726109 +1 -1.11691791 +1
O -1.36388299 +1 -1.01672709 +1 3.43965142 +1
Tv 0.02582319 +1 9.06182132 +1 0.00611911 +1
Tv 9.06872922 +1 0.01347559 +1 0.03222303 +1
Tv -0.04230872 +1 -0.03541934 +1 9.09983829 +1