SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 10:49:51 2021
No. of days remaining = 364
Empirical Formula: O48 Cr16 = 64 atoms
MERS=(2,1,2) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium(vi) oxide (CrO3) (ICSD 16031)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3218.15891 KCAL/MOL = -13464.77689 KJ/MOL
H.o.F. per unit cell = -201.13493 KCAL, for 16 unit cells, unit cell = O3 Cr1
TOTAL ENERGY = -18548.73174 EV
ELECTRONIC ENERGY = -81566825.80610 EV
CORE-CORE REPULSION = 81548277.07436 EV
VOLUME OF UNIT CELL = 145.091 CUBIC ANGSTROMS
DENSITY = 4.578 GRAMS/CC
A = 6.477 ANGSTROMS
B = 6.664 ANGSTROMS
C = 3.458 ANGSTROMS
ALPHA = 101.505 DEGREES
BETA = 93.091 DEGREES
GAMMA = 82.938 DEGREES
VOLUME OF CLUSTER = 580.36519 ANGSTROMS**3 = 349.504 CM**3/MOLE
GRADIENT NORM = 3.76987 = 0.47123 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 8.437040 EV
HOMO LUMO ENERGIES (EV) = -8.437 -1.256
MOLECULAR WEIGHT = 1599.9072
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.02 GPa
Tv( 66) Pressure: -0.05 GPa
Tv( 67) Pressure: -0.02 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 12 MINUTES AND 25.988 SECONDS
COMPUTATION TIME = 12 MINUTES AND 21.512 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium(vi) oxide (CrO3) (ICSD 16031)
Cr -0.32782492 +1 0.45627874 +1 -0.46607387 +1
Cr -2.63608166 +1 2.69187580 +1 0.94262471 +1
Cr -1.94015710 +1 -3.45024832 +1 -0.56175468 +1
Cr -4.09594449 +1 -1.08188667 +1 0.98042736 +1
O -3.04084442 +1 -2.22758571 +1 -0.04916716 +1
O -0.35384395 +1 -2.99848293 +1 0.07020493 +1
O -1.74090245 +1 1.35587056 +1 0.24571376 +1
O 1.31612484 +1 -0.17813726 +1 -1.07813967 +1
O -1.17413399 +1 -0.77516964 +1 -1.26584138 +1
O -1.32193451 +1 3.39439780 +1 1.75076418 +1
O -2.53594085 +1 -4.98680219 +1 -1.40000846 +1
O -2.81593115 +1 -0.34918767 +1 1.77477422 +1
O -0.30463886 +1 1.54977096 +1 -1.82454962 +1
O -2.31730787 +1 3.92595966 +1 -0.36500049 +1
O -1.67667705 +1 -2.82629472 +1 -2.08823687 +1
O -3.82494970 +1 0.04799184 +1 -0.43316558 +1
Cr 5.45777151 +1 -2.31403408 +1 -2.37690039 +1
Cr 2.99932502 +1 -0.36542376 +1 -0.96426744 +1
Cr 3.92317742 +1 -6.07420136 +1 -2.28708575 +1
Cr 1.44767983 +1 -3.98067785 +1 -0.75521877 +1
O 2.80184037 +1 -4.78925163 +1 -1.57463428 +1
O 5.65106575 +1 -5.77289938 +1 -1.43668536 +1
O 4.47458310 +1 -1.15767965 +1 -1.38176856 +1
O 6.69568569 +1 -3.57740528 +1 -3.08539127 +1
O 4.10255437 +1 -2.95567779 +1 -3.14198772 +1
O 3.65588157 +1 1.03171628 +1 0.04550799 +1
O 2.66622019 +1 -6.73309402 +1 -3.14770950 +1
O 2.34887512 +1 -2.34638693 +1 -1.54441567 +1
O 5.59269570 +1 -1.04135331 +1 -3.48719469 +1
O 3.19302296 +1 1.04600673 +1 -2.16524498 +1
O 4.42392256 +1 -5.15633313 +1 -3.62575142 +1
O 0.95583800 +1 -2.56231718 +1 -1.94270216 +1
Cr -0.11813494 +1 1.60039665 +1 -3.82346080 +1
Cr -2.28055729 +1 4.10677325 +1 -2.14935277 +1
Cr -1.81512353 +1 -1.07671395 +1 -3.12751918 +1
Cr -4.22287958 +1 1.30450474 +1 -1.62453841 +1
O -2.92293553 +1 0.01205537 +1 -2.55710873 +1
O -0.06697522 +1 -0.23742703 +1 -3.41455551 +1
O -0.75753146 +1 3.77353356 +1 -2.51746565 +1
O 1.70271237 +1 0.77249358 +1 -4.92315251 +1
O -1.72875691 +1 1.52762300 +1 -3.80283925 +1
O -1.78735735 +1 5.87634615 +1 -1.57609473 +1
O -3.27162265 +1 -2.05434296 +1 -3.43669122 +1
O -2.81573043 +1 2.22623793 +1 -1.77427722 +1
O -0.21313433 +1 3.15467655 +1 -4.78360293 +1
O -3.08216726 +1 5.66846650 +1 -3.43062211 +1
O -2.02486556 +1 -0.69585858 +1 -4.87078071 +1
O -4.27443702 +1 1.48545553 +1 -3.67343980 +1
Cr 5.50689410 +1 -0.89196596 +1 -5.53366529 +1
Cr 3.08118029 +1 1.26628393 +1 -3.88052053 +1
Cr 3.63863952 +1 -3.65054904 +1 -4.93393615 +1
Cr 1.35180071 +1 -1.68443663 +1 -3.65437951 +1
O 2.10918721 +1 -3.40233931 +1 -4.38767405 +1
O 5.45608613 +1 -3.61962028 +1 -5.10743686 +1
O 4.37243015 +1 0.57481795 +1 -4.55969807 +1
O 6.91610220 +1 -1.78737606 +1 -5.20797583 +1
O 4.01481615 +1 -1.70237637 +1 -5.30847451 +1
O 4.00866998 +1 2.81525510 +1 -3.41887410 +1
O 3.08966472 +1 -5.39155527 +1 -5.49268238 +1
O 2.67878673 +1 -0.75883967 +1 -3.35326934 +1
O 5.12445277 +1 0.37383728 +1 -6.71353297 +1
O 2.89055556 +1 2.65407415 +1 -5.23285289 +1
O 3.58154304 +1 -3.45554527 +1 -6.71847619 +1
O 1.13558614 +1 -1.46993948 +1 -5.51088177 +1
Tv 11.05952310 +1 -5.94612052 +1 -3.18507418 +1
Tv 4.01074204 +1 3.55218268 +1 3.96266267 +1
Tv -0.02266647 +1 3.84853694 +1 -5.74679313 +1