SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 03:18:23 2021
No. of days remaining = 364
Empirical Formula: O32 Ti16 = 48 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Anatase (TiO2)
h=-225.6 hr=crc05
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3358.10806 KCAL/MOL = -14050.32414 KJ/MOL
H.o.F. per unit cell = -209.88175 KCAL, for 16 unit cells, unit cell = O2 Ti1
TOTAL ENERGY = -10812.84126 EV
ELECTRONIC ENERGY = -31486284.52277 EV
CORE-CORE REPULSION = 31475471.68151 EV
VOLUME OF UNIT CELL = 154.988 CUBIC ANGSTROMS
DENSITY = 3.424 GRAMS/CC
A = 11.229 ANGSTROMS
B = 3.734 ANGSTROMS
C = 3.696 ANGSTROMS
ALPHA = 89.920 DEGREES
BETA = 89.978 DEGREES
GAMMA = 89.602 DEGREES
VOLUME OF CLUSTER = 619.95323 ANGSTROMS**3 = 373.344 CM**3/MOLE
GRADIENT NORM = 4.24859 = 0.61323 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 6.988628 EV
HOMO LUMO ENERGIES (EV) = -6.989 0.010
MOLECULAR WEIGHT = 1278.3808
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.24 GPa
Tv( 50) Pressure: -0.07 GPa
Tv( 51) Pressure: 0.05 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 10 MINUTES AND 16.712 SECONDS
COMPUTATION TIME = 10 MINUTES AND 9.427 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Anatase (TiO2)
h=-225.6 hr=crc05
Ti 0.18730243 +1 -0.18297082 +1 0.10889998 +1
O -0.11373558 +1 -2.00355134 +1 -0.49800792 +1
O 0.06773407 +1 -1.88221509 +1 -4.85230362 +1
Ti -1.75643566 +1 -1.98145586 +1 -5.49369661 +1
O -1.78803854 +1 -1.77728498 +1 -3.29086024 +1
O 0.03106926 +1 -0.16745770 +1 -2.08068657 +1
Ti 0.08175847 +1 -2.10304755 +1 -2.66220082 +1
Ti -1.72788263 +1 -0.10524508 +1 2.89913570 +1
O -1.91863947 +1 -0.04267338 +1 5.08099265 +1
O -1.69013546 +1 0.14293779 +1 0.70144098 +1
O 0.11461500 +1 -0.04659284 +1 2.31271588 +1
O -2.01530970 +1 -1.91247180 +1 3.52940519 +1
Ti -0.03135370 +1 3.56713340 +1 0.07719696 +1
O 0.01205387 +1 1.72270909 +1 -0.51523105 +1
O -0.06073684 +1 1.85880743 +1 -4.92422755 +1
Ti -1.95320068 +1 1.76833763 +1 -5.55023693 +1
O -1.91517930 +1 1.98364091 +1 -3.36096654 +1
O 0.14088368 +1 3.55814671 +1 -2.10100653 +1
Ti -0.11864057 +1 1.65705445 +1 -2.71589300 +1
Ti -1.93672784 +1 3.65959652 +1 2.87526228 +1
O -1.81272907 +1 3.70451529 +1 5.05607074 +1
O -1.83782988 +1 3.91475222 +1 0.65625651 +1
O -0.03588097 +1 3.69442029 +1 2.27346099 +1
O -1.88840530 +1 1.82782398 +1 3.51163006 +1
Ti 3.91465315 +1 0.13867799 +1 0.16688800 +1
O 3.61376756 +1 -1.77323915 +1 -0.42021082 +1
O 3.77334703 +1 -1.97441457 +1 -4.81742461 +1
Ti 1.97383485 +1 -1.66275942 +1 -5.45048911 +1
O 1.92094924 +1 -1.84605431 +1 -3.25200589 +1
O 3.74703383 +1 0.06564713 +1 -2.00311919 +1
Ti 3.80457733 +1 -1.77954550 +1 -2.60148313 +1
Ti 1.99682328 +1 0.21438806 +1 2.94840525 +1
O 1.79116031 +1 0.20153292 +1 5.14335600 +1
O 2.00356774 +1 0.07447215 +1 0.74671594 +1
O 3.80625774 +1 -0.13679774 +1 2.36092096 +1
O 1.71072092 +1 -1.66954571 +1 3.59236752 +1
Ti 3.70503729 +1 3.88954585 +1 0.13903943 +1
O 3.73051634 +1 1.96857590 +1 -0.47140199 +1
O 3.63403079 +1 1.79179531 +1 -4.85735603 +1
Ti 1.77167174 +1 2.08965744 +1 -5.51170938 +1
O 1.77677596 +1 1.89178115 +1 -3.29162543 +1
O 3.86574663 +1 3.80658235 +1 -2.05418502 +1
Ti 3.60041663 +1 1.98324564 +1 -2.66134739 +1
Ti 1.78629557 +1 3.97988138 +1 2.90982395 +1
O 1.90977951 +1 3.93186628 +1 5.08478980 +1
O 1.86182568 +1 3.81998450 +1 0.73087681 +1
O 3.66855074 +1 3.62649386 +1 2.34312394 +1
O 1.82568885 +1 2.05506798 +1 3.53663429 +1
Tv 0.16518974 +1 -0.03555204 +1 -11.22817013 +1
Tv 0.50672094 +1 7.45110804 +1 -0.06804486 +1
Tv 7.37510271 +1 -0.49017927 +1 0.10720224 +1