SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 12:18:30 2021
No. of days remaining = 364
Empirical Formula: O64 Co16 Cr16 = 96 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt chromate (CoCrO4) (ICSD 23492)
H=-343.6 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5981.71821 KCAL/MOL = -25027.50898 KJ/MOL
H.o.F. per unit cell = -373.85739 KCAL, for 16 unit cells, unit cell = O4 Co1 Cr1
TOTAL ENERGY = -29809.00870 EV
ELECTRONIC ENERGY = -149084998.52447 EV
CORE-CORE REPULSION = 149055189.51576 EV
VOLUME OF UNIT CELL = 210.599 CUBIC ANGSTROMS
DENSITY = 5.517 GRAMS/CC
A = 6.239 ANGSTROMS
B = 5.889 ANGSTROMS
C = 5.788 ANGSTROMS
ALPHA = 87.021 DEGREES
BETA = 90.809 DEGREES
GAMMA = 82.652 DEGREES
VOLUME OF CLUSTER = 842.39579 ANGSTROMS**3 = 507.302 CM**3/MOLE
GRADIENT NORM = 4.91236 = 0.50137 PER ATOM
NO. OF FILLED LEVELS = 312
IONIZATION POTENTIAL = 4.541487 EV
HOMO LUMO ENERGIES (EV) = -4.541 1.261
MOLECULAR WEIGHT = 2798.8288
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.04 GPa
Tv( 98) Pressure: 0.01 GPa
Tv( 99) Pressure: 0.02 GPa
SCF CALCULATIONS = 46
WALL-CLOCK TIME = 1 HOUR 17 MINUTES AND 42.387 SECONDS
COMPUTATION TIME = 1 HOUR 17 MINUTES AND 10.786 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt chromate (CoCrO4) (ICSD 23492)
H=-343.6 hr=guess
Co -0.02693937 +1 -0.07344792 +1 0.05696761 +1
Co 3.10955999 +1 -0.04410572 +1 0.09603901 +1
Co 0.32108831 +1 4.08345291 +1 -0.76458423 +1
Co 3.42349243 +1 4.08290187 +1 -0.70953208 +1
Cr 1.88428458 +1 2.41651264 +1 1.63038573 +1
Cr -1.92876265 +1 -2.54783796 +1 -1.51705118 +1
Cr 1.55408678 +1 -1.72611514 +1 2.44341092 +1
Cr -1.56438557 +1 -1.72856935 +1 2.40256676 +1
O 0.24382054 +1 1.66807742 +1 0.79372723 +1
O -0.58228973 +1 -1.73781956 +1 -0.64423866 +1
O 3.66191162 +1 1.62059927 +1 0.79715557 +1
O -3.40414194 +1 -1.80826626 +1 -0.72075432 +1
O 0.19721356 +1 -2.52682848 +1 1.56649258 +1
O 0.08108303 +1 -0.98954030 +1 3.24437586 +1
O 3.03972910 +1 -2.45498172 +1 1.65571859 +1
O -3.34238486 +1 -0.92311729 +1 3.24037521 +1
O 1.84710234 +1 3.56836123 +1 0.38318965 +1
O -1.94935853 +1 -1.32709361 +1 -2.78247433 +1
O 1.92596497 +1 1.26361832 +1 2.87607131 +1
O -1.91201596 +1 -3.76790881 +1 -0.25069858 +1
O 1.53522111 +1 -0.50647139 +1 1.17649255 +1
O -1.60540164 +1 -0.57786776 +1 1.15419585 +1
O 1.55035395 +1 0.37963110 +1 -1.02855769 +1
O -1.55266960 +1 0.44308037 +1 -1.08971361 +1
Co 6.21177136 +1 -0.04316653 +1 0.15210523 +1
Co 9.34634258 +1 -0.02421916 +1 0.18552182 +1
Co 6.56031198 +1 4.11435040 +1 -0.66939057 +1
Co 9.66379366 +1 4.10481697 +1 -0.61957071 +1
Cr 8.12421762 +1 2.44499716 +1 1.72315438 +1
Cr 4.30941726 +1 -2.51990503 +1 -1.42318392 +1
Cr 7.79233327 +1 -1.69444025 +1 2.53899751 +1
Cr 4.67516411 +1 -1.70272968 +1 2.49447112 +1
O 6.48252566 +1 1.70037553 +1 0.88614016 +1
O 5.65799876 +1 -1.70879351 +1 -0.54938053 +1
O 9.89700961 +1 1.64189781 +1 0.88440815 +1
O 2.82507225 +1 -1.78901035 +1 -0.63314674 +1
O 6.43911577 +1 -2.49758589 +1 1.66171711 +1
O 6.31719014 +1 -0.95643674 +1 3.33655490 +1
O 9.26852598 +1 -2.43077666 +1 1.74388392 +1
O 2.89200540 +1 -0.90484698 +1 3.32520716 +1
O 8.08661511 +1 3.59880787 +1 0.47735358 +1
O 4.28695852 +1 -1.30027883 +1 -2.68922946 +1
O 8.16393526 +1 1.29376174 +1 2.97096029 +1
O 4.32601168 +1 -3.73794025 +1 -0.15521972 +1
O 7.77280354 +1 -0.47380423 +1 1.27299774 +1
O 4.63256014 +1 -0.55026921 +1 1.24836578 +1
O 7.78586792 +1 0.40997820 +1 -0.93365794 +1
O 4.68694573 +1 0.47072574 +1 -0.99685680 +1
Co -0.05295599 +1 3.25429187 +1 -4.67862536 +1
Co 3.08340531 +1 3.28334663 +1 -4.63927676 +1
Co 0.29707054 +1 7.40711126 +1 -5.50422960 +1
Co 3.39946971 +1 7.40639285 +1 -5.44887959 +1
Cr 1.85862371 +1 5.74390898 +1 -3.10523765 +1
Cr -1.95437790 +1 0.77947866 +1 -6.25239161 +1
Cr 1.52968500 +1 1.60036342 +1 -2.29325183 +1
Cr -1.58890514 +1 1.59745770 +1 -2.33477296 +1
O 0.21852558 +1 4.99704835 +1 -3.94358264 +1
O -0.60816551 +1 1.58868976 +1 -5.37776765 +1
O 3.63599142 +1 4.94808157 +1 -3.93807649 +1
O -3.42948684 +1 1.51883651 +1 -5.45605116 +1
O 0.17363247 +1 0.79794162 +1 -3.16921023 +1
O 0.05704172 +1 2.33529264 +1 -1.49095005 +1
O 3.01468330 +1 0.87093874 +1 -3.08167334 +1
O -3.36551629 +1 2.40232865 +1 -1.49663059 +1
O 1.82333249 +1 6.89252523 +1 -4.35552823 +1
O -1.97332912 +1 1.99763674 +1 -7.52050295 +1
O 1.90155888 +1 4.59110743 +1 -1.85954998 +1
O -1.93585252 +1 -0.44130183 +1 -4.98699661 +1
O 1.50866971 +1 2.82160250 +1 -3.55843501 +1
O -1.63136460 +1 2.75087251 +1 -3.58037238 +1
O 1.52435174 +1 3.70484088 +1 -5.76580186 +1
O -1.57917279 +1 3.76954824 +1 -5.82583818 +1
Co 6.18575871 +1 3.28454236 +1 -4.58347739 +1
Co 9.32016709 +1 3.30305233 +1 -4.54985856 +1
Co 6.53631157 +1 7.43792181 +1 -5.40907809 +1
Co 9.64001768 +1 7.42809137 +1 -5.35900608 +1
Cr 8.09850197 +1 5.77233415 +1 -3.01265689 +1
Cr 4.28389494 +1 0.80767777 +1 -6.15848291 +1
Cr 7.76797124 +1 1.63218917 +1 -2.19750191 +1
Cr 4.65064953 +1 1.62325770 +1 -2.24286376 +1
O 6.45712518 +1 5.02935960 +1 -3.85131626 +1
O 5.63225499 +1 1.61758387 +1 -5.28271155 +1
O 9.87096085 +1 4.96922774 +1 -3.85088727 +1
O 2.79972173 +1 1.53825291 +1 -5.36835762 +1
O 6.41562437 +1 0.82717200 +1 -3.07387775 +1
O 6.29293590 +1 2.36855494 +1 -1.39885675 +1
O 9.24356437 +1 0.89538650 +1 -2.99353599 +1
O 2.86868630 +1 2.42037756 +1 -1.41192937 +1
O 8.06285690 +1 6.92301869 +1 -4.26139401 +1
O 4.26282267 +1 2.02453815 +1 -7.42727377 +1
O 8.13948607 +1 4.62134024 +1 -1.76468701 +1
O 4.30216582 +1 -0.41144910 +1 -4.89169324 +1
O 7.74622356 +1 2.85428783 +1 -3.46184743 +1
O 4.60649089 +1 2.77841643 +1 -3.48625535 +1
O 7.75985398 +1 3.73496025 +1 -5.67102530 +1
O 4.66048222 +1 3.79726277 +1 -5.73289980 +1
Tv 12.47710962 +1 0.03662013 +1 0.17782819 +1
Tv 0.69448821 +1 4.95751625 +1 3.10142519 +1
Tv -0.04795218 +1 6.64986127 +1 -9.47638655 +1