SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 07:44:19 2021
No. of days remaining = 364
Empirical Formula: O64 W32 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tungsten dioxide (WO2) (ICSD 80829)
h=-140.9 hrjannaf
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6165.74950 KCAL/MOL = -25797.49591 KJ/MOL
H.o.F. per unit cell = -192.67967 KCAL, for 32 unit cells, unit cell = O2 W1
TOTAL ENERGY = -25167.70541 EV
ELECTRONIC ENERGY = -93283619.12529 EV
CORE-CORE REPULSION = 93258451.41988 EV
VOLUME OF UNIT CELL = 137.147 CUBIC ANGSTROMS
DENSITY = 10.454 GRAMS/CC
A = 6.431 ANGSTROMS
B = 4.023 ANGSTROMS
C = 6.067 ANGSTROMS
ALPHA = 89.967 DEGREES
BETA = 119.083 DEGREES
GAMMA = 90.056 DEGREES
VOLUME OF CLUSTER = 1097.17495 ANGSTROMS**3 = 660.734 CM**3/MOLE
GRADIENT NORM = 4.43867 = 0.45302 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 7.297695 EV
HOMO LUMO ENERGIES (EV) = -7.298 -0.409
MOLECULAR WEIGHT = 6907.1616
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.05 GPa
Tv( 98) Pressure: -0.04 GPa
Tv( 99) Pressure: -0.01 GPa
SCF CALCULATIONS = 124
WALL-CLOCK TIME = 2 HOURS 45 MINUTES AND 44.100 SECONDS
COMPUTATION TIME = 2 HOURS 42 MINUTES AND 36.898 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tungsten dioxide (WO2) (ICSD 80829)
h=-140.9 hrjannaf
W -0.41517180 +1 0.03503807 +1 0.07929664 +1
W -1.18495873 +1 0.59193510 +1 3.63131610 +1
W -1.75773446 +1 2.17825972 +1 0.07109829 +1
W -0.98935588 +1 1.61518042 +1 -3.48146653 +1
O -0.14648243 +1 2.06987626 +1 -1.59951897 +1
O 0.07547845 +1 2.92645891 +1 0.80101687 +1
O -2.02582540 +1 0.13439816 +1 1.75084324 +1
O -2.24700277 +1 -0.71918248 +1 -0.64991063 +1
O 1.60959312 +1 0.74392152 +1 -0.28011377 +1
O 0.48945507 +1 -1.42366584 +1 -1.16221652 +1
O -3.78057555 +1 1.46436969 +1 0.43245639 +1
O -0.02970955 +1 -1.82775366 +1 1.12152674 +1
W 1.54409158 +1 4.59093878 +1 -4.01136211 +1
W 0.77932527 +1 5.14960202 +1 -0.45728096 +1
W 0.20419654 +1 6.73577146 +1 -4.01953650 +1
W 0.97380047 +1 6.17359735 +1 -7.57134779 +1
O 1.81523951 +1 6.63561246 +1 -5.68978048 +1
O 2.03839640 +1 7.48053548 +1 -3.28846026 +1
O -0.06400208 +1 4.68707147 +1 -2.33807234 +1
O -0.28661917 +1 3.83497627 +1 -4.74131620 +1
O 3.56885289 +1 5.30211094 +1 -4.37152574 +1
O 2.44881590 +1 3.13405366 +1 -5.25409926 +1
O -1.81819250 +1 6.02133694 +1 -3.65645224 +1
O 1.92816487 +1 2.72721660 +1 -2.97123003 +1
W -3.15187484 +1 -1.19735943 +1 -2.59475882 +1
W -3.92471028 +1 -0.63507497 +1 0.95675461 +1
W -4.49851695 +1 0.94248741 +1 -2.60567816 +1
W -3.72881389 +1 0.38591160 +1 -6.15975726 +1
O -2.88793998 +1 0.84438342 +1 -4.27685140 +1
O -2.66027328 +1 1.68265182 +1 -1.86961908 +1
O -4.76598194 +1 -1.08891571 +1 -0.92577253 +1
O -4.99235083 +1 -1.93013425 +1 -3.33038751 +1
O -1.12965177 +1 -0.48439910 +1 -2.95654360 +1
O -2.25009192 +1 -2.65411494 +1 -3.83788186 +1
O -6.52455892 +1 0.23548494 +1 -2.24653658 +1
O -2.77315559 +1 -3.06308201 +1 -1.55556872 +1
W -1.19228407 +1 3.35893311 +1 -6.68692056 +1
W -1.96454152 +1 3.92238512 +1 -3.13459530 +1
W -2.53591662 +1 5.50102767 +1 -6.69615235 +1
W -1.76447190 +1 4.94512951 +1 -10.24684326 +1
O -0.92542164 +1 5.40460159 +1 -8.36589789 +1
O -0.69744336 +1 6.23737363 +1 -5.95893092 +1
O -2.80373720 +1 3.46945055 +1 -5.01717051 +1
O -3.03118947 +1 2.62325751 +1 -7.42197903 +1
O 0.82995860 +1 4.07295471 +1 -7.04922424 +1
O -0.29190304 +1 1.90256442 +1 -7.92975808 +1
O -4.56182894 +1 4.79264268 +1 -6.33802261 +1
O -0.81312951 +1 1.49464172 +1 -5.64642801 +1
W 2.21382828 +1 -5.42947762 +1 -0.11135496 +1
W 1.44147328 +1 -4.87283224 +1 3.43895696 +1
W 0.87056860 +1 -3.28711157 +1 -0.12032124 +1
W 1.64269297 +1 -3.84890663 +1 -3.67245209 +1
O 2.48359956 +1 -3.39678523 +1 -1.78985354 +1
O 2.70774875 +1 -2.54553522 +1 0.61142083 +1
O 0.60177758 +1 -5.33384823 +1 1.55815103 +1
O 0.37740597 +1 -6.17131182 +1 -0.84717524 +1
O 4.23982654 +1 -4.72021800 +1 -0.46892875 +1
O 3.11371414 +1 -6.88738280 +1 -1.35371882 +1
O -1.15250238 +1 -3.99925783 +1 0.24153839 +1
O 2.59561358 +1 -7.29355814 +1 0.92945037 +1
W 4.17477361 +1 -0.87066960 +1 -4.20294604 +1
W 3.40574467 +1 -0.31366564 +1 -0.65054539 +1
W 2.82968969 +1 1.27051157 +1 -4.21347023 +1
W 3.60430082 +1 0.70870455 +1 -7.76341839 +1
O 4.44362426 +1 1.16200568 +1 -5.88137800 +1
O 4.66733728 +1 2.00995350 +1 -3.47963185 +1
O 2.56482813 +1 -0.77436457 +1 -2.53248253 +1
O 2.33986119 +1 -1.61594323 +1 -4.93827998 +1
O 6.20002082 +1 -0.16345926 +1 -4.56204373 +1
O 5.07653082 +1 -2.33015185 +1 -5.44418144 +1
O 0.80843434 +1 0.55818456 +1 -3.85211294 +1
O 4.55708698 +1 -2.73564845 +1 -3.16184681 +1
W -0.52599561 +1 -6.66293482 +1 -2.78879143 +1
W -1.29757763 +1 -6.10059975 +1 0.76203263 +1
W -1.86730041 +1 -4.51920754 +1 -2.79875339 +1
W -1.09957055 +1 -5.07661563 +1 -6.35072411 +1
O -0.25811797 +1 -4.61124370 +1 -4.47024128 +1
O -0.03304923 +1 -3.77273134 +1 -2.06384612 +1
O -2.13898602 +1 -6.55525276 +1 -1.11958254 +1
O -2.36178257 +1 -7.40499177 +1 -3.51993901 +1
O 1.49672537 +1 -5.94814679 +1 -3.15178120 +1
O 0.38095907 +1 -8.11896796 +1 -4.02739502 +1
O -3.89357978 +1 -5.23024362 +1 -2.43820729 +1
O -0.14084756 +1 -8.52538652 +1 -1.74627278 +1
W 1.43598611 +1 -2.10334103 +1 -6.87915285 +1
W 0.66666923 +1 -1.54162580 +1 -3.32760946 +1
W 0.09220337 +1 0.03867937 +1 -6.88883348 +1
W 0.86083641 +1 -0.52010477 +1 -10.43940418 +1
O 1.70300812 +1 -0.05667320 +1 -8.55974608 +1
O 1.92675515 +1 0.78515808 +1 -6.15682531 +1
O -0.17629624 +1 -1.99266720 +1 -5.21016898 +1
O -0.39989113 +1 -2.84586929 +1 -7.61161294 +1
O 3.45941312 +1 -1.39085657 +1 -7.24151913 +1
O 2.33923275 +1 -3.56175652 +1 -8.11949776 +1
O -1.93327692 +1 -0.67175590 +1 -6.53116257 +1
O 1.82149571 +1 -3.96713713 +1 -5.83645194 +1
Tv 3.92353162 +1 9.11573843 +1 -8.18127680 +1
Tv -5.48084750 +1 -2.45607767 +1 -5.35267628 +1
Tv 5.25938643 +1 -10.92741331 +1 -0.38163205 +1