SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 04:01:31 2021
No. of days remaining = 364
Empirical Formula: O32 Al16 F16 Si8 = 72 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Topaz
h=-737.2 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5832.49616 KCAL/MOL = -24403.16394 KJ/MOL
H.o.F. per unit cell = -729.06202 KCAL, for 8 unit cells, unit cell = O4 Al2 F2 Si1
TOTAL ENERGY = -18922.73998 EV
ELECTRONIC ENERGY = -61914774.46699 EV
CORE-CORE REPULSION = 61895851.72701 EV
VOLUME OF UNIT CELL = 371.251 CUBIC ANGSTROMS
DENSITY = 3.293 GRAMS/CC
A = 9.416 ANGSTROMS
B = 4.451 ANGSTROMS
C = 8.858 ANGSTROMS
ALPHA = 89.980 DEGREES
BETA = 90.017 DEGREES
GAMMA = 89.946 DEGREES
VOLUME OF CLUSTER = 742.50212 ANGSTROMS**3 = 447.145 CM**3/MOLE
GRADIENT NORM = 3.04650 = 0.35903 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.491723 EV
HOMO LUMO ENERGIES (EV) = -9.492 1.595
MOLECULAR WEIGHT = 1472.3438
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.08 GPa
Tv( 74) Pressure: -0.03 GPa
Tv( 75) Pressure: -0.07 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 10 MINUTES AND 51.063 SECONDS
COMPUTATION TIME = 10 MINUTES AND 39.662 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Topaz
h=-737.2 hr=guess
Al -0.12864253 +1 -0.02595178 +1 -0.04448643 +1
O 0.37144763 +1 3.52354996 +1 2.91720512 +1
Al 0.96286184 +1 2.35070546 +1 4.40112099 +1
O -3.52225303 +1 -2.90440627 +1 2.87415307 +1
O -1.03612703 +1 5.42332230 +1 4.23684087 +1
F 2.45225832 +1 3.30018438 +1 4.71354112 +1
Al 0.96617733 +1 2.36661513 +1 1.42013728 +1
O -1.03592941 +1 -3.46361221 +1 1.56404093 +1
F 2.45611682 +1 3.32039641 +1 1.12394356 +1
Al 3.32327448 +1 4.42002984 +1 -0.01452721 +1
Al -2.48497687 +1 -2.08082070 +1 1.39059248 +1
Al -2.48851371 +1 -2.09763628 +1 4.37083759 +1
Al 3.32768147 +1 4.43587137 +1 -2.99502855 +1
O 1.99805285 +1 1.54068552 +1 2.90701208 +1
O 1.32396898 +1 1.35121282 +1 -0.21339416 +1
O -0.48765901 +1 0.98959468 +1 1.58922392 +1
O -0.49193906 +1 0.97578478 +1 4.21250683 +1
O 1.32864051 +1 1.36343430 +1 -2.83707421 +1
F 0.10343182 +1 3.47134312 +1 0.28362258 +1
F 0.09880519 +1 3.44119488 +1 5.54970543 +1
Si -0.13514479 +1 5.06746940 +1 2.92474645 +1
Si 0.96826208 +1 -2.73080923 +1 -1.54817106 +1
O 0.46542616 +1 -1.18519472 +1 -1.54108084 +1
O -0.35164080 +1 -3.65410578 +1 -1.55551363 +1
O 1.86707307 +1 -3.10149827 +1 -0.23773992 +1
F -1.61842509 +1 -0.97920176 +1 0.25485364 +1
Al -0.12584031 +1 -0.01108303 +1 -3.02498099 +1
O 1.87041921 +1 -3.08716208 +1 -2.85978777 +1
F -1.61439868 +1 -0.96106829 +1 -3.33883825 +1
O -1.16206602 +1 0.79667788 +1 -1.53143852 +1
F 0.73838966 +1 -1.09956816 +1 -4.17540413 +1
F 0.73405457 +1 -1.12843306 +1 1.09469864 +1
Si 2.22796604 +1 1.71808659 +1 -1.52179169 +1
O 2.73289387 +1 3.26247507 +1 -1.51300523 +1
Si -1.39077527 +1 0.62175868 +1 2.89761275 +1
O -1.89531662 +1 -0.92350771 +1 2.88819804 +1
Al 4.57696834 +1 -0.03573101 +1 -0.03699969 +1
O 5.07867276 +1 3.51672165 +1 2.92322257 +1
Al 5.66796216 +1 2.34158565 +1 4.40859525 +1
O 1.18232031 +1 -2.90991245 +1 2.88073672 +1
O 3.67337629 +1 5.41987534 +1 4.24259810 +1
F 7.15769227 +1 3.28984661 +1 4.72315627 +1
Al 5.67161888 +1 2.35665099 +1 1.42673262 +1
O 3.67460248 +1 -3.46770990 +1 1.56954256 +1
F 7.16113064 +1 3.31091305 +1 1.12790939 +1
Al 8.02889778 +1 4.41242623 +1 -0.00701345 +1
Al 2.21928619 +1 -2.08899170 +1 1.39691811 +1
Al 2.21494157 +1 -2.10478365 +1 4.37708379 +1
Al 8.03364363 +1 4.42679661 +1 -2.98737536 +1
O 6.70468571 +1 1.53353334 +1 2.91444509 +1
O 6.03221296 +1 1.34059514 +1 -0.20548421 +1
O 4.21913627 +1 0.98070657 +1 1.59639789 +1
O 4.21453178 +1 0.96723838 +1 4.21956237 +1
O 6.03461653 +1 1.35535325 +1 -2.82928073 +1
F 4.80605105 +1 3.45571790 +1 0.28782404 +1
F 4.80369454 +1 3.43223008 +1 5.55569552 +1
Si 4.57550658 +1 5.06232175 +1 2.93056033 +1
Si 5.67877895 +1 -2.73667135 +1 -1.54131033 +1
O 5.17376976 +1 -1.19149578 +1 -1.53390098 +1
O 4.35817482 +1 -3.65994639 +1 -1.54836238 +1
O 6.57742127 +1 -3.10645405 +1 -0.23128779 +1
F 3.08543023 +1 -0.98695200 +1 0.26057413 +1
Al 4.58018402 +1 -0.02081125 +1 -3.01813852 +1
O 6.57878119 +1 -3.09371461 +1 -2.85390342 +1
F 3.09021201 +1 -0.96753511 +1 -3.33233899 +1
O 3.54556977 +1 0.79004856 +1 -1.52406216 +1
F 5.44526728 +1 -1.11323098 +1 -4.16436006 +1
F 5.43950396 +1 -1.14077417 +1 1.09814899 +1
Si 6.93404261 +1 1.70926687 +1 -1.51433529 +1
O 7.43890982 +1 3.25424252 +1 -1.50456458 +1
Si 3.31500836 +1 0.61328173 +1 2.90416819 +1
O 2.80970052 +1 -0.93119235 +1 2.89432477 +1
Tv 9.41624741 +1 -0.01134450 +1 0.01227774 +1
Tv -0.00225120 +1 -8.90149183 +1 -0.05031812 +1
Tv 0.00892321 +1 0.04701487 +1 -8.85815561 +1