SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 05:22:27 2021
No. of days remaining = 363
Empirical Formula: O32 Mg8 Cr16 = 56 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Magnesium dichromate (MgCr2O4) (ICSD 160953)
h=-426.3 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3466.88489 KCAL/MOL = -14505.44637 KJ/MOL
H.o.F. per unit cell = -433.36061 KCAL, for 8 unit cells, unit cell = O4 Mg1 Cr2
TOTAL ENERGY = -14054.66863 EV
ELECTRONIC ENERGY = -38869120.94212 EV
CORE-CORE REPULSION = 38855066.27350 EV
VOLUME OF UNIT CELL = 702.690 CUBIC ANGSTROMS
DENSITY = 3.635 GRAMS/CC
A = 8.814 ANGSTROMS
B = 8.943 ANGSTROMS
C = 8.922 ANGSTROMS
ALPHA = 89.156 DEGREES
BETA = 90.014 DEGREES
GAMMA = 92.115 DEGREES
GRADIENT NORM = 2.86841 = 0.38331 PER ATOM
NO. OF FILLED LEVELS = 152
IONIZATION POTENTIAL = 4.764350 EV
HOMO LUMO ENERGIES (EV) = -4.764 0.231
MOLECULAR WEIGHT = 1538.3568
Pressure required to constrain translation vectors
Tv( 57) Pressure: -0.02 GPa
Tv( 58) Pressure: -0.03 GPa
Tv( 59) Pressure: -0.08 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 8 MINUTES AND 35.768 SECONDS
COMPUTATION TIME = 8 MINUTES AND 32.570 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Magnesium dichromate (MgCr2O4) (ICSD 160953)
h=-426.3 hr=guess
Mg -0.22799839 +1 0.05464304 +1 -0.10845771 +1
Mg 1.51852660 +1 -7.23383031 +1 -0.15174005 +1
Mg 4.99320984 +1 3.61451369 +1 -0.03610832 +1
Mg 6.38569313 +1 -3.56657922 +1 -0.11263058 +1
Mg 5.06848738 +1 -1.81372376 +1 3.17267746 +1
Mg 1.17258436 +1 -2.00867634 +1 3.27988570 +1
Mg 5.15541718 +1 -1.61801029 +1 -3.08649278 +1
Mg 1.21514923 +1 -1.78992221 +1 -3.21059462 +1
Cr 5.64090953 +1 -0.01553477 +1 -0.01516853 +1
Cr -1.81443147 +1 -5.35801347 +1 0.15105060 +1
Cr -1.93189435 +1 2.75125199 +1 -4.71890124 +1
Cr -1.95871897 +1 2.77233240 +1 4.85487544 +1
Cr 0.58780884 +1 -3.56140606 +1 0.04156655 +1
Cr 3.03342110 +1 -1.78052527 +1 -0.06143320 +1
Cr -2.00455456 +1 2.78888870 +1 1.58306397 +1
Cr -2.06126232 +1 2.81237761 +1 -1.60679668 +1
Cr 0.62221471 +1 1.90344407 +1 -3.18038227 +1
Cr -1.98033861 +1 0.09613173 +1 3.16432853 +1
Cr 3.09786770 +1 0.99224392 +1 -1.59877284 +1
Cr -1.96352425 +1 -2.66011338 +1 1.65166802 +1
Cr 0.51494842 +1 1.77144151 +1 3.05738449 +1
Cr -1.92951929 +1 0.06017597 +1 -3.19403086 +1
Cr -1.96547078 +1 -2.72635654 +1 -1.62485595 +1
Cr 3.06560127 +1 0.88751325 +1 1.51214821 +1
O 1.97537773 +1 -0.15044310 +1 0.73741686 +1
O -1.11336015 +1 -2.29613140 +1 -0.23193302 +1
O 0.08884920 +1 1.30793839 +1 -1.77270775 +1
O -1.11534940 +1 0.78324159 +1 1.84601078 +1
O -1.01712281 +1 -7.33961095 +1 -0.17144323 +1
O 7.22001309 +1 -1.92434839 +1 0.79588785 +1
O 1.63901959 +1 -2.74054687 +1 5.49125446 +1
O 2.62123699 +1 -2.43961605 +1 -4.89276956 +1
O -3.07211858 +1 -3.65913068 +1 0.89634953 +1
O 3.73444008 +1 1.80572972 +1 -0.30319564 +1
O -0.32972737 +1 1.01425881 +1 4.28110269 +1
O -0.80291402 +1 0.83885804 +1 -4.23407671 +1
O 4.00476749 +1 -3.81615488 +1 -0.32061748 +1
O 1.91214903 +1 -5.13044639 +1 0.75171713 +1
O 1.27647237 +1 -2.72655060 +1 -1.19604031 +1
O 2.20552199 +1 -2.59205401 +1 1.24258703 +1
O -3.01529108 +1 2.41443101 +1 -2.90408037 +1
O -0.69768511 +1 3.49415564 +1 2.35411968 +1
O 4.48177677 +1 -0.76633549 +1 1.00662524 +1
O -0.79809482 +1 -4.81214162 +1 -1.06884736 +1
O 4.21845690 +1 1.88984716 +1 -4.06671094 +1
O 2.26975282 +1 0.34345115 +1 -2.94839732 +1
O -3.43057974 +1 -1.13801357 +1 1.96014072 +1
O 2.08574982 +1 3.25985950 +1 -2.04688310 +1
O -2.63771148 +1 2.12362200 +1 3.45742833 +1
O -0.60798477 +1 3.41156241 +1 -3.90427393 +1
O -0.34755444 +1 -4.14319626 +1 1.35796508 +1
O 3.74406113 +1 -1.46524136 +1 -1.47772724 +1
O 4.35172286 +1 1.59449981 +1 2.23002992 +1
O 2.14052062 +1 0.37605280 +1 3.34774075 +1
O 1.32147916 +1 2.16792301 +1 1.65047286 +1
O -3.11989023 +1 -0.59637157 +1 -2.25119845 +1
Tv 4.99133195 +1 3.54287580 +1 6.34134572 +1
Tv 5.08170400 +1 3.55406400 +1 -6.44426905 +1
Tv 5.21446050 +1 -7.23917950 +1 -0.06291564 +1