SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 02:07:08 2021
No. of days remaining = 364
Empirical Formula: Al8 I24 = 32 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Aluminum triiodide (AlI3)
h=-75 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -602.26221 KCAL/MOL = -2519.86509 KJ/MOL
H.o.F. per unit cell = -75.28278 KCAL, for 8 unit cells, unit cell = Al1 I3
TOTAL ENERGY = -5923.30395 EV
ELECTRONIC ENERGY = -10330569.82467 EV
CORE-CORE REPULSION = 10324646.52072 EV
VOLUME OF UNIT CELL = 614.849 CUBIC ANGSTROMS
DENSITY = 4.404 GRAMS/CC
A = 8.631 ANGSTROMS
B = 6.196 ANGSTROMS
C = 12.321 ANGSTROMS
ALPHA = 90.460 DEGREES
BETA = 111.064 DEGREES
GAMMA = 89.864 DEGREES
VOLUME OF CLUSTER = 1229.69829 ANGSTROMS**3 = 740.541 CM**3/MOLE
GRADIENT NORM = 4.56569 = 0.80711 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 9.187209 EV
HOMO LUMO ENERGIES (EV) = -9.187 -1.892
MOLECULAR WEIGHT = 3261.5603
Pressure required to constrain translation vectors
Tv( 33) Pressure: -0.00 GPa
Tv( 34) Pressure: -0.04 GPa
Tv( 35) Pressure: -0.13 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 4 MINUTES AND 19.730 SECONDS
COMPUTATION TIME = 4 MINUTES AND 17.615 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Aluminum triiodide (AlI3)
h=-75 hr=crc
Al 0.21021559 +1 0.02490420 +1 0.10080202 +1
Al -5.46968311 +1 0.36160685 +1 3.96547191 +1
Al -7.53998815 +1 -1.44893829 +1 1.17286891 +1
I -3.86124718 +1 -2.73638622 +1 -1.59826431 +1
I -4.03981997 +1 -1.34183367 +1 5.02664344 +1
I 2.22388851 +1 0.93883828 +1 -0.98395230 +1
I -8.97987017 +1 0.25301748 +1 0.12000808 +1
I -0.51382843 +1 -1.60200680 +1 -4.73976690 +1
I -6.26031773 +1 2.69747011 +1 3.94442671 +1
I -1.12296144 +1 -0.19075699 +1 2.15909958 +1
I -6.76890584 +1 -3.79208841 +1 1.19816459 +1
I 0.07804558 +1 -2.49274439 +1 -0.88456767 +1
I -7.84547674 +1 -0.96906064 +1 3.81872132 +1
I -1.72379544 +1 0.71277398 +1 -1.69638565 +1
I -5.16401240 +1 -0.11880639 +1 1.31964736 +1
Al -1.85418973 +1 -1.80339582 +1 -2.68126219 +1
Al 1.22959099 +1 4.76230307 +1 -3.76417208 +1
Al -4.45047404 +1 5.12190426 +1 0.10442316 +1
Al -6.51086518 +1 3.31225076 +1 -2.69913662 +1
I -2.84952893 +1 2.01344569 +1 -5.46375419 +1
I -3.01647074 +1 3.41642940 +1 1.16163148 +1
I 3.24154285 +1 5.68005873 +1 -4.84497110 +1
I -7.95110662 +1 5.01778556 +1 -3.74612731 +1
I 0.51665784 +1 3.13903203 +1 -8.59724309 +1
I -5.24627573 +1 7.45403001 +1 0.08117580 +1
I -0.10433752 +1 4.56294928 +1 -1.70138967 +1
I -5.73825190 +1 0.97047168 +1 -2.67444764 +1
I 1.09452258 +1 2.24417980 +1 -4.74294116 +1
I -6.82498921 +1 3.78686528 +1 -0.05201433 +1
I -0.70586996 +1 5.44730236 +1 -5.55904416 +1
I -4.13687706 +1 4.64036652 +1 -2.53949579 +1
Al -0.83327341 +1 2.93094935 +1 -6.54638906 +1
Tv 1.54662718 +1 5.16824926 +1 6.73668553 +1
Tv 2.04959527 +1 9.48425528 +1 -7.70911679 +1
Tv 10.34277210 +1 -5.48532723 +1 -3.83954379 +1