SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 08:16:40 2021
No. of days remaining = 364
Empirical Formula: O36 Zn36 = 72 atoms
MERS=(3,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zincite (ZnO)
h=-83.8 -3017 for 36 unit cells
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2694.00593 KCAL/MOL = -11271.72080 KJ/MOL
H.o.F. per unit cell = -74.83350 KCAL, for 36 unit cells, unit cell = O1 Zn1
TOTAL ENERGY = -11702.55995 EV
ELECTRONIC ENERGY = -28511497.65740 EV
CORE-CORE REPULSION = 28499795.09745 EV
VOLUME OF UNIT CELL = 49.349 CUBIC ANGSTROMS
DENSITY = 5.477 GRAMS/CC
A = 3.281 ANGSTROMS
B = 3.281 ANGSTROMS
C = 5.298 ANGSTROMS
ALPHA = 89.984 DEGREES
BETA = 89.984 DEGREES
GAMMA = 59.933 DEGREES
VOLUME OF CLUSTER = 888.28661 ANGSTROMS**3 = 534.938 CM**3/MOLE
GRADIENT NORM = 4.39704 = 0.51820 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 6.511331 EV
HOMO LUMO ENERGIES (EV) = -6.511 -2.936
MOLECULAR WEIGHT = 2929.6584
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.09 GPa
Tv( 74) Pressure: 0.09 GPa
Tv( 75) Pressure: 0.17 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 1 MINUTE AND 52.375 SECONDS
COMPUTATION TIME = 1 MINUTE AND 50.327 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zincite (ZnO)
h=-83.8 -3017 for 36 unit cells
Zn -0.06119273 +1 0.00576055 +1 0.01742766 +1
O -0.06211299 +1 0.00346978 +1 2.04618520 +1
Zn -1.70783974 +1 -0.93141872 +1 2.66848021 +1
O -1.70745968 +1 -0.92807673 +1 -0.60355790 +1
Zn 1.60425770 +1 2.83366977 +1 0.02144678 +1
O 1.60394517 +1 2.83104215 +1 2.04855017 +1
Zn -0.04342275 +1 1.89594107 +1 2.67029428 +1
O -0.04327249 +1 1.89965687 +1 -0.60140752 +1
Zn 3.26898663 +1 5.66057742 +1 0.02355554 +1
O 3.26880528 +1 5.65805221 +1 2.05136203 +1
Zn 1.62067593 +1 4.72370410 +1 2.67277431 +1
O 1.62142325 +1 4.72722691 +1 -0.59873300 +1
Zn 3.22089954 +1 -0.01542567 +1 0.01876638 +1
O 3.22078943 +1 -0.01773487 +1 2.04602658 +1
Zn 1.57290527 +1 -0.95247898 +1 2.66698548 +1
O 1.57317881 +1 -0.95020504 +1 -0.60449633 +1
Zn 4.88611298 +1 2.81217656 +1 0.01851611 +1
O 4.88569693 +1 2.81007586 +1 2.04839980 +1
Zn 3.23796705 +1 1.87456848 +1 2.66930013 +1
O 3.23893923 +1 1.87779507 +1 -0.60072338 +1
Zn 6.55062781 +1 5.63934397 +1 0.02298837 +1
O 6.55089287 +1 5.63652141 +1 2.05103981 +1
Zn 4.90362591 +1 4.70214504 +1 2.67137048 +1
O 4.90460375 +1 4.70555336 +1 -0.59837893 +1
Zn 6.50318934 +1 -0.03768091 +1 0.01796192 +1
O 6.50268428 +1 -0.03902226 +1 2.04525169 +1
Zn 4.85479180 +1 -0.97410777 +1 2.66630622 +1
O 4.85527459 +1 -0.97016307 +1 -0.60442962 +1
Zn 8.16831034 +1 2.79043948 +1 0.02011446 +1
O 8.16686610 +1 2.78823117 +1 2.04781365 +1
Zn 6.52070649 +1 1.85321859 +1 2.66809297 +1
O 6.52078393 +1 1.85655167 +1 -0.60132990 +1
Zn 9.83338605 +1 5.61786442 +1 0.02264141 +1
O 9.83153405 +1 5.61585718 +1 2.05079290 +1
Zn 8.18545611 +1 4.68114679 +1 2.67137384 +1
O 8.18603292 +1 4.68403422 +1 -0.59905919 +1
Zn -0.06004875 +1 0.01179308 +1 -5.28033519 +1
O -0.06115106 +1 0.00959173 +1 -3.25314489 +1
Zn -1.70695495 +1 -0.92544072 +1 -2.63000539 +1
O -1.70637639 +1 -0.92208071 +1 -5.90316118 +1
Zn 1.60528581 +1 2.83881510 +1 -5.27908628 +1
O 1.60495027 +1 2.83749363 +1 -3.25144233 +1
Zn -0.04263142 +1 1.90160281 +1 -2.62876983 +1
O -0.04278284 +1 1.90564054 +1 -5.90028992 +1
Zn 3.27025669 +1 5.66645661 +1 -5.27588612 +1
O 3.27002815 +1 5.66409401 +1 -3.24832450 +1
Zn 1.62170608 +1 4.72982137 +1 -2.62566046 +1
O 1.62245971 +1 4.73302521 +1 -5.89831578 +1
Zn 3.22196094 +1 -0.00961932 +1 -5.28175223 +1
O 3.22138342 +1 -0.01203864 +1 -3.25388489 +1
Zn 1.57351983 +1 -0.94639049 +1 -2.63143619 +1
O 1.57419647 +1 -0.94440590 +1 -5.90375179 +1
Zn 4.88704337 +1 2.81826110 +1 -5.27890775 +1
O 4.88703466 +1 2.81609290 +1 -3.24979625 +1
Zn 3.23942514 +1 1.88133910 +1 -2.63006906 +1
O 3.23989613 +1 1.88453550 +1 -5.89822433 +1
Zn 6.55163530 +1 5.64528351 +1 -5.27659750 +1
O 6.55192547 +1 5.64262911 +1 -3.24881387 +1
Zn 4.90459471 +1 4.70847963 +1 -2.62773951 +1
O 4.90583280 +1 4.71117493 +1 -5.89718171 +1
Zn 6.50407864 +1 -0.03178075 +1 -5.28165786 +1
O 6.50306835 +1 -0.03388646 +1 -3.25451311 +1
Zn 4.85644542 +1 -0.96832940 +1 -2.63301405 +1
O 4.85649093 +1 -0.96429948 +1 -5.90394617 +1
Zn 8.16961592 +1 2.79629797 +1 -5.27985449 +1
O 8.16721210 +1 2.79433336 +1 -3.25205808 +1
Zn 6.52190711 +1 1.85907068 +1 -2.63077352 +1
O 6.52191251 +1 1.86256469 +1 -5.89972458 +1
Zn 9.83444079 +1 5.62386271 +1 -5.27703301 +1
O 9.83261953 +1 5.62204659 +1 -3.24905006 +1
Zn 8.18626037 +1 4.68698822 +1 -2.62816213 +1
O 8.18704763 +1 4.69004901 +1 -5.89791033 +1
Tv 4.98972502 +1 8.48311197 +1 0.00729420 +1
Tv 9.84244928 +1 -0.06822474 +1 -0.00192656 +1
Tv 0.00095026 +1 0.01193587 +1 -10.59563927 +1