SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:24:07 2021
No. of days remaining = 363
Empirical Formula: O32 Fe32 = 64 atoms
UHF MS=32 MERS=(2,2,2) RELSCF=100 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(ii) oxide (FeO)
h=-65 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3287.21535 KCAL/MOL = -13753.70902 KJ/MOL
H.o.F. per unit cell = -102.72548 KCAL, for 32 unit cells, unit cell = O1 Fe1
TOTAL ENERGY = -22301.28038 EV
ELECTRONIC ENERGY = -84338215.40965 EV
CORE-CORE REPULSION = 84315914.12927 EV
VOLUME OF UNIT CELL = 90.269 CUBIC ANGSTROMS
DENSITY = 5.287 GRAMS/CC
A = 4.178 ANGSTROMS
B = 4.640 ANGSTROMS
C = 4.657 ANGSTROMS
ALPHA = 89.534 DEGREES
BETA = 90.083 DEGREES
GAMMA = 90.364 DEGREES
VOLUME OF CLUSTER = 722.15038 ANGSTROMS**3 = 434.889 CM**3/MOLE
GRADIENT NORM = 4.91295 = 0.61412 PER ATOM
(SZ) = 32.000000
(S**2) = 1063.032946
NO. OF ALPHA ELECTRONS = 256
NO. OF BETA ELECTRONS = 192
IONIZATION POTENTIAL = 8.960307 EV
ALPHA SOMO LUMO (EV) = -9.186 -4.953
BETA SOMO LUMO (EV) = -8.960 -4.024
MOLECULAR WEIGHT = 2299.0848
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.10 GPa
Tv( 66) Pressure: 0.18 GPa
Tv( 67) Pressure: -0.10 GPa
SCF CALCULATIONS = 82
WALL-CLOCK TIME = 2 HOURS 5 MINUTES AND 46.677 SECONDS
COMPUTATION TIME = 2 HOURS 4 MINUTES AND 53.766 SECONDS
FINAL GEOMETRY OBTAINED
UHF MS=32 MERS=(2,2,2) RELSCF=100 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(ii) oxide (FeO)
h=-65 hr=crc
Fe -0.00643353 +1 -0.13058715 +1 -0.02650563 +1
Fe -3.11142774 +1 -0.24510711 +1 -0.15415123 +1
Fe -1.63925365 +1 -3.01209422 +1 -0.03143776 +1
Fe -1.48476090 +1 -1.19133161 +1 2.50085662 +1
O -3.55014134 +1 -2.62015483 +1 1.39769711 +1
O -0.52239776 +1 -1.65199042 +1 0.91040376 +1
O -1.74937969 +1 0.79271310 +1 0.54114912 +1
O -1.96176848 +1 -1.67901950 +1 -1.38204622 +1
Fe 2.95287919 +1 -1.83844000 +1 -2.44823664 +1
Fe -0.16249021 +1 -1.95071125 +1 -2.55603809 +1
Fe 1.29139135 +1 -4.71797834 +1 -2.45739938 +1
Fe 1.46568108 +1 -2.89304266 +1 0.10040679 +1
O 0.21742217 +1 -3.42027450 +1 -1.50016431 +1
O 3.42391053 +1 -4.15036358 +1 -0.77647214 +1
O 1.72905566 +1 -1.04341200 +1 -0.61001967 +1
O 1.63977167 +1 -2.22735252 +1 -3.74552697 +1
Fe -0.01909095 +1 3.66583036 +1 -2.67704779 +1
Fe -3.13872470 +1 3.56503069 +1 -2.80795662 +1
Fe -1.64685409 +1 0.80982589 +1 -2.68562736 +1
Fe -1.47897331 +1 2.65189686 +1 -0.14748550 +1
O -2.70246902 +1 2.09293576 +1 -1.77577824 +1
O 0.49268874 +1 1.37044338 +1 -0.97804286 +1
O -1.22683648 +1 4.50609720 +1 -0.83355804 +1
O -1.33608721 +1 3.27699788 +1 -3.98527852 +1
Fe 2.92429139 +1 1.96206529 +1 -5.09722128 +1
Fe -0.19492270 +1 1.83035813 +1 -5.24337837 +1
Fe 1.30459629 +1 -0.90757457 +1 -5.10915947 +1
Fe 1.46855722 +1 0.90059894 +1 -2.55794070 +1
O -0.55746719 +1 -0.45810622 +1 -3.56159471 +1
O 2.43425425 +1 0.43097190 +1 -4.15057266 +1
O 1.18944004 +1 2.84354701 +1 -4.52742558 +1
O 1.00322644 +1 0.40035662 +1 -6.48486257 +1
Fe 3.30653540 +1 1.80219249 +1 2.63960788 +1
Fe 0.16993020 +1 1.70966682 +1 2.51065934 +1
Fe 1.63992612 +1 -1.06407891 +1 2.62409546 +1
Fe 1.82175165 +1 0.76732559 +1 5.15657683 +1
O 0.65256016 +1 0.17919459 +1 3.61739457 +1
O 3.80844065 +1 -0.49448201 +1 4.34782219 +1
O 2.13953718 +1 2.48728191 +1 4.48584175 +1
O 1.96445702 +1 1.46659211 +1 1.34610075 +1
Fe 6.24392047 +1 0.08013838 +1 0.22984683 +1
Fe 3.11457811 +1 -0.01894700 +1 0.10406805 +1
Fe 4.57397223 +1 -2.76564977 +1 0.20864279 +1
Fe 4.77079325 +1 -0.96224213 +1 2.75800445 +1
O 2.66703849 +1 -2.27082689 +1 1.66535202 +1
O 5.74105368 +1 -1.52357328 +1 1.27602865 +1
O 4.47771884 +1 1.01037397 +1 0.83532994 +1
O 4.27552442 +1 -1.48838150 +1 -1.15382855 +1
Fe 3.28843370 +1 5.60056257 +1 0.00181640 +1
Fe 0.15974485 +1 5.53473755 +1 -0.13277145 +1
Fe 1.64073704 +1 2.74685188 +1 -0.01085453 +1
Fe 1.81334367 +1 4.56154762 +1 2.53879045 +1
O -0.28698698 +1 3.24872003 +1 1.42764140 +1
O 2.79351603 +1 4.11358827 +1 0.98382586 +1
O 1.50379362 +1 6.68222138 +1 0.57045982 +1
O 1.28522378 +1 4.02312022 +1 -1.34862172 +1
Fe 6.20476624 +1 3.88671911 +1 -2.43308902 +1
Fe 3.08429736 +1 3.79261627 +1 -2.55039120 +1
Fe 4.57802070 +1 1.04572316 +1 -2.43366738 +1
Fe 4.76515093 +1 2.81571047 +1 0.11352794 +1
O 3.50487267 +1 2.22153399 +1 -1.48237005 +1
O 6.76504516 +1 1.69802253 +1 -0.79210964 +1
O 5.05242312 +1 4.62553778 +1 -0.63800717 +1
O 4.84123174 +1 3.56979186 +1 -3.75909569 +1
Tv 5.89839355 +1 -3.41443206 +1 -4.83393383 +1
Tv -0.02836615 +1 7.61168103 +1 -5.30919013 +1
Tv 6.58693299 +1 3.84492142 +1 5.34483482 +1