SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 15:17:07 2021
No. of days remaining = 364
Empirical Formula: O48 As32 = 80 atoms
MERS=(1,1,1) Z=8 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cubic arsenic(iii) oxide (As2O3)
h=-314 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2875.99152 KCAL/MOL = -12033.14853 KJ/MOL
H.o.F. per unit cell = -359.49894 KCAL, for 8 unit cells, unit cell = O6 As4
TOTAL ENERGY = -18325.74301 EV
ELECTRONIC ENERGY = -83816044.29897 EV
CORE-CORE REPULSION = 83797718.55597 EV
VOLUME OF UNIT CELL = 911.769 CUBIC ANGSTROMS
DENSITY = 5.765 GRAMS/CC
A = 9.675 ANGSTROMS
B = 9.728 ANGSTROMS
C = 9.688 ANGSTROMS
ALPHA = 89.748 DEGREES
BETA = 89.925 DEGREES
GAMMA = 89.405 DEGREES
GRADIENT NORM = 21.20249 = 2.37051 PER ATOM
NO. OF FILLED LEVELS = 224
IONIZATION POTENTIAL = 5.709614 EV
HOMO LUMO ENERGIES (EV) = -5.710 0.757
MOLECULAR WEIGHT = 3165.4624
Pressure required to constrain translation vectors
Tv( 81) Pressure: 1.12 GPa
Tv( 82) Pressure: 0.48 GPa
Tv( 83) Pressure: 0.70 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 26 MINUTES AND 8.547 SECONDS
COMPUTATION TIME = 25 MINUTES AND 55.582 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) Z=8 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cubic arsenic(iii) oxide (As2O3)
h=-314 hr=guess
As -0.95960829 +1 -0.23690151 +1 0.06123036 +1
As -6.04294098 +1 -2.91370339 +1 -1.58425661 +1
As -6.53760499 +1 0.49980708 +1 -1.67265788 +1
As -9.24469710 +1 -1.63508972 +1 -1.16420295 +1
As 1.69888804 +1 0.30204969 +1 2.11686811 +1
As 2.15190925 +1 -1.27825314 +1 -0.85963183 +1
As 1.44251670 +1 2.04855940 +1 -0.79051386 +1
As -5.59990135 +1 -4.50198038 +1 -4.55525355 +1
As -7.28046042 +1 0.34753060 +1 4.29443330 +1
As -11.64474917 +1 -3.92225449 +1 -0.31267517 +1
As -4.14390533 +1 2.78654440 +1 -2.51618308 +1
As -3.40090482 +1 -4.12089345 +1 3.47044106 +1
As -2.95192302 +1 -5.70614782 +1 0.49458042 +1
As -3.66774361 +1 -2.37088650 +1 0.57089584 +1
As -6.06031078 +1 -4.65992918 +1 1.41299743 +1
As -6.80381956 +1 2.25042835 +1 -4.57309860 +1
As -12.35784950 +1 -0.59570119 +1 -0.24377619 +1
As -6.56602450 +1 -2.98377909 +1 4.22146484 +1
As -2.93632650 +1 -3.96390614 +1 -2.50205959 +1
As -4.60322764 +1 2.62803433 +1 3.45195256 +1
As -4.16225524 +1 1.03901332 +1 0.48089350 +1
As -4.87141199 +1 4.37494985 +1 0.54744663 +1
As -7.26765690 +1 2.09084659 +1 1.39957006 +1
As -11.90179538 +1 -2.17567093 +1 -3.21956060 +1
As -7.25335375 +1 3.83436214 +1 -1.59732381 +1
As -5.33178865 +1 -6.24897776 +1 -1.65030961 +1
As -4.16439798 +1 -0.69404512 +1 3.37918920 +1
As -3.37525260 +1 -0.63837679 +1 -2.42278466 +1
As -2.92236105 +1 -2.22023527 +1 -5.39597241 +1
As -3.63913880 +1 1.11141006 +1 -5.32360903 +1
As -6.03812148 +1 -1.17950218 +1 -4.48173681 +1
O -0.29577655 +1 1.25542429 +1 -0.88665650 +1
O 2.22248268 +1 -1.15140053 +1 1.00477114 +1
O 2.53769785 +1 0.55382422 +1 -1.19398685 +1
O -0.12675581 +1 0.10820165 +1 1.74679166 +1
O 0.25961171 +1 -1.35638939 +1 -0.87561530 +1
O 1.84529892 +1 1.85096172 +1 1.03429415 +1
O -5.38938161 +1 0.41459001 +1 4.31767582 +1
O -5.75762947 +1 -6.05575606 +1 -3.47916126 +1
O -4.82928356 +1 -2.18455997 +1 4.33051885 +1
O -7.33419133 +1 3.71001622 +1 -3.46920449 +1
O -7.65430998 +1 -1.48655853 +1 4.63076038 +1
O -3.78096141 +1 -4.29775432 +1 -4.18001046 +1
O -5.39802949 +1 -3.17095809 +1 0.45983900 +1
O -2.87303819 +1 -5.57960350 +1 2.36499056 +1
O -2.58615990 +1 -3.86700071 +1 0.16116202 +1
O -5.22058691 +1 -4.30762208 +1 3.08737571 +1
O -4.84092871 +1 -5.77450241 +1 0.48204044 +1
O -3.24223338 +1 -2.55654088 +1 2.40079010 +1
O -4.15834446 +1 -2.85195388 +1 -1.57626458 +1
O -6.97670476 +1 -2.78698260 +1 2.39378952 +1
O -3.59337397 +1 -5.45541664 +1 -1.54556883 +1
O -12.42945219 +1 -0.72046643 +1 -2.10948075 +1
O -6.41436399 +1 -4.74756641 +1 -1.24518171 +1
O -5.00288499 +1 -1.03973458 +1 1.69759758 +1
O -6.60781924 +1 3.58059583 +1 0.44365769 +1
O -4.07427382 +1 1.16487127 +1 2.35179120 +1
O -3.78969389 +1 2.87246492 +1 0.14329783 +1
O -6.42135986 +1 2.42292626 +1 3.07746454 +1
O -6.04826450 +1 0.97343743 +1 0.47262815 +1
O -4.44308245 +1 4.18334191 +1 2.37664784 +1
O -5.36558764 +1 3.89929105 +1 -1.58777079 +1
O -12.04449563 +1 -3.72298766 +1 -2.13628858 +1
O -4.80585654 +1 1.29679513 +1 -1.56103524 +1
O -7.36261144 +1 0.21857974 +1 2.42743759 +1
O -7.62022642 +1 1.99635952 +1 -1.26149332 +1
O -10.07570976 +1 -1.97933480 +1 -2.85066462 +1
O -5.37435463 +1 0.31042633 +1 -5.43188147 +1
O -2.84086855 +1 -2.09178052 +1 -3.52937364 +1
O -2.55166775 +1 -0.38601380 +1 -5.73227778 +1
O -5.20004583 +1 -0.83337720 +1 -2.80129129 +1
O -4.81404447 +1 -2.29059393 +1 -5.42151019 +1
O -3.22842670 +1 0.91820867 +1 -3.49419761 +1
O -10.46749984 +1 -0.51999103 +1 -0.22936136 +1
O -6.96081804 +1 0.69001163 +1 -3.50062348 +1
O -9.90460076 +1 -3.13089253 +1 -0.21658121 +1
O -6.13047475 +1 -3.03851652 +1 -3.45545886 +1
O -12.74097875 +1 -2.42793823 +1 0.09281165 +1
O -4.98350406 +1 2.43721742 +1 -4.19289088 +1
As -6.82854436 +1 -1.23341156 +1 1.32031345 +1
Tv 6.33867416 +1 1.17136295 +1 -7.21554691 +1
Tv 3.88281411 +1 7.68696520 +1 4.52334855 +1
Tv 6.27991778 +1 -5.80034896 +1 4.55806188 +1