SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 11:24:47 2021
No. of days remaining = 363
Empirical Formula: O32 Ni32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel oxide (NiO) (ICSD 76669)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2192.74320 KCAL/MOL = -9174.43757 KJ/MOL
H.o.F. per unit cell = -68.52323 KCAL, for 32 unit cells, unit cell = O1 Ni1
TOTAL ENERGY = -21639.19962 EV
ELECTRONIC ENERGY = -182438070.51339 EV
CORE-CORE REPULSION = 182416431.31377 EV
VOLUME OF UNIT CELL = 48.495 CUBIC ANGSTROMS
DENSITY = 10.233 GRAMS/CC
A = 3.654 ANGSTROMS
B = 3.643 ANGSTROMS
C = 3.644 ANGSTROMS
ALPHA = 89.847 DEGREES
BETA = 90.573 DEGREES
GAMMA = 90.387 DEGREES
VOLUME OF CLUSTER = 387.96133 ANGSTROMS**3 = 233.636 CM**3/MOLE
GRADIENT NORM = 4.90764 = 0.61345 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 21.916498 EV
HOMO LUMO ENERGIES (EV) = -21.916-17.381
MOLECULAR WEIGHT = 2390.7008
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.07 GPa
Tv( 66) Pressure: -0.06 GPa
Tv( 67) Pressure: 0.14 GPa
SCF CALCULATIONS = 37
WALL-CLOCK TIME = 1 HOUR 35 MINUTES AND 56.715 SECONDS
COMPUTATION TIME = 1 HOUR 35 MINUTES AND 23.048 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nickel oxide (NiO) (ICSD 76669)
Ni 0.18921951 +1 0.12653049 +1 0.08457896 +1
Ni -2.37735198 +1 0.11225593 +1 0.06556542 +1
Ni -1.08175467 +1 -2.08473373 +1 0.06808163 +1
Ni -1.09104302 +1 -0.62484217 +1 -2.00095942 +1
O -2.42129256 +1 -1.45010503 +1 -0.97914761 +1
O 0.21068202 +1 -1.33700375 +1 -0.93831581 +1
O -1.06380613 +1 0.96938087 +1 -1.01313731 +1
O -1.10837758 +1 -0.62319363 +1 1.15150755 +1
Ni 2.77235368 +1 1.58767293 +1 -2.04647682 +1
Ni 0.22053702 +1 1.58552271 +1 -2.06365363 +1
Ni 1.48469921 +1 -0.63267235 +1 -2.06318116 +1
Ni 1.48204647 +1 0.85897028 +1 -4.12749785 +1
O 0.12864228 +1 0.10029308 +1 -3.11289925 +1
O 2.87366521 +1 0.08389219 +1 -3.15856900 +1
O 1.51829087 +1 2.34781294 +1 -3.06761441 +1
O 1.47908174 +1 0.83535085 +1 -0.97909419 +1
Ni 2.74813999 +1 -1.38261111 +1 2.18760128 +1
Ni 0.19855775 +1 -1.37582232 +1 2.17680282 +1
Ni 1.48134464 +1 -3.59811069 +1 2.17530264 +1
Ni 1.47545227 +1 -2.11175121 +1 0.10403662 +1
O 0.09073189 +1 -2.92395395 +1 1.11185432 +1
O 2.83297088 +1 -2.84939337 +1 1.12774472 +1
O 1.52850906 +1 -0.55423387 +1 1.13776897 +1
O 1.48635847 +1 -2.12190128 +1 3.19235436 +1
Ni 5.34746476 +1 0.11957871 +1 0.07070129 +1
Ni 2.78272133 +1 0.10147485 +1 0.04783276 +1
Ni 4.05758721 +1 -2.09850163 +1 0.05382710 +1
Ni 4.05321190 +1 -0.62785607 +1 -2.00877384 +1
O 2.74797141 +1 -1.39689283 +1 -0.97956403 +1
O 5.37498218 +1 -1.37972933 +1 -0.98822393 +1
O 4.05933223 +1 0.89547439 +1 -0.99264813 +1
O 4.01460149 +1 -0.64576812 +1 1.21611615 +1
Ni 0.19191901 +1 3.09158371 +1 2.20132487 +1
Ni -2.37084042 +1 3.07279315 +1 2.17982998 +1
Ni -1.09730686 +1 0.87243920 +1 2.18560187 +1
Ni -1.10050637 +1 2.34313998 +1 0.12373541 +1
O -2.40858084 +1 1.57560372 +1 1.15136346 +1
O 0.22156360 +1 1.58929535 +1 1.14267571 +1
O -1.09967557 +1 3.86961181 +1 1.13675938 +1
O -1.14050064 +1 2.32679013 +1 3.34755622 +1
Ni 2.74122209 +1 4.55350898 +1 0.06088158 +1
Ni 0.19070975 +1 4.56020237 +1 0.05050018 +1
Ni 1.47334809 +1 2.33974709 +1 0.05094467 +1
Ni 1.46745037 +1 3.82393752 +1 -2.02184818 +1
O 0.08652707 +1 3.01189035 +1 -1.01401804 +1
O 2.82425875 +1 3.08591740 +1 -0.99847056 +1
O 1.52217912 +1 5.38380555 +1 -0.98816069 +1
O 1.47780294 +1 3.81820037 +1 1.06834630 +1
Ni 2.75747716 +1 1.58802561 +1 4.30596869 +1
Ni 0.20723809 +1 1.58414923 +1 4.29114287 +1
Ni 1.46967412 +1 -0.63416377 +1 4.29060336 +1
Ni 1.46798588 +1 0.85747686 +1 2.22766773 +1
O 0.11019458 +1 0.09967311 +1 3.23927733 +1
O 2.85981679 +1 0.08404996 +1 3.19527979 +1
O 1.50055088 +1 2.34842752 +1 3.28446976 +1
O 1.46645306 +1 0.82947129 +1 5.36843847 +1
Ni 5.32208281 +1 3.09135625 +1 2.18038280 +1
Ni 2.75562364 +1 3.07714460 +1 2.16128210 +1
Ni 4.05015181 +1 0.87943474 +1 2.16468604 +1
Ni 4.04093256 +1 2.33880957 +1 0.09560574 +1
O 2.71089292 +1 1.51518068 +1 1.11639168 +1
O 5.34092315 +1 1.62857007 +1 1.15948538 +1
O 4.07013978 +1 3.93542805 +1 1.08235496 +1
O 4.02496319 +1 2.34016481 +1 3.24665227 +1
Tv 5.14410843 +1 2.96448590 +1 -4.26072637 +1
Tv 5.14000723 +1 -2.97043420 +1 4.22340636 +1
Tv -0.01921315 +1 5.93376401 +1 4.23028388 +1