SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 08:03:40 2021
No. of days remaining = 363
Empirical Formula: O48 Hg8 I16 = 72 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury(ii) bisiodate (Hg(IO3)2) (ICSD 98546)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -505.58923 KCAL/MOL = -2115.38536 KJ/MOL
H.o.F. per unit cell = -63.19865 KCAL, for 8 unit cells, unit cell = O6 Hg1 I2
TOTAL ENERGY = -17924.52185 EV
ELECTRONIC ENERGY = -48575293.65199 EV
CORE-CORE REPULSION = 48557369.13014 EV
VOLUME OF UNIT CELL = 290.994 CUBIC ANGSTROMS
DENSITY = 6.282 GRAMS/CC
A = 9.140 ANGSTROMS
B = 5.686 ANGSTROMS
C = 5.730 ANGSTROMS
ALPHA = 89.971 DEGREES
BETA = 102.254 DEGREES
GAMMA = 89.985 DEGREES
VOLUME OF CLUSTER = 1163.97450 ANGSTROMS**3 = 700.961 CM**3/MOLE
GRADIENT NORM = 4.96336 = 0.58494 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 3.861377 EV
HOMO LUMO ENERGIES (EV) = -3.861 4.236
MOLECULAR WEIGHT = 4403.1632
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.01 GPa
Tv( 74) Pressure: 0.08 GPa
Tv( 75) Pressure: -0.02 GPa
SCF CALCULATIONS = 34
WALL-CLOCK TIME = 16 MINUTES AND 18.031 SECONDS
COMPUTATION TIME = 16 MINUTES AND 13.104 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury(ii) bisiodate (Hg(IO3)2) (ICSD 98546)
Hg -0.63441776 +1 0.17874381 +1 0.05893127 +1
Hg -1.26148864 +1 -1.19289526 +1 -3.24798399 +1
I 2.65948480 +1 1.86910822 +1 -0.02786115 +1
I -4.17222320 +1 -3.40944978 +1 -3.79196009 +1
I 0.28617611 +1 -3.44094278 +1 -0.85992479 +1
I -1.92860521 +1 2.08315954 +1 -2.73594713 +1
O 2.90161038 +1 0.07470306 +1 0.22508803 +1
O -3.59559769 +1 -2.74933066 +1 -5.39630038 +1
O 1.20382264 +1 -2.91956764 +1 1.01279657 +1
O -1.49248889 +1 -0.33740732 +1 -6.85635191 +1
O 0.82315250 +1 1.80023060 +1 -0.10871722 +1
O -2.89505428 +1 -2.56842369 +1 -2.76961816 +1
O -0.39615441 +1 -1.70155519 +1 -1.12600403 +1
O -2.18808821 +1 1.63918857 +1 -0.91847826 +1
O -0.38580578 +1 0.18875687 +1 2.44661768 +1
O -2.80697771 +1 0.62175488 +1 -3.46068263 +1
O -2.40593887 +1 -0.54946806 +1 1.27567226 +1
O -0.45692226 +1 0.88599731 +1 -2.83056964 +1
Hg 1.74540089 +1 -3.13857457 +1 -3.89903267 +1
Hg 1.11931005 +1 -4.51237381 +1 -7.20472915 +1
I 5.04010727 +1 -1.44923419 +1 -3.98914134 +1
I -1.79336609 +1 -6.72622350 +1 -7.74816530 +1
I 2.66853317 +1 -6.76091631 +1 -4.81617417 +1
I 0.45336517 +1 -1.23662217 +1 -6.69691943 +1
O 5.27853039 +1 -3.24401288 +1 -3.73848699 +1
O -1.21485191 +1 -6.06604548 +1 -9.35147269 +1
O 3.57993621 +1 -6.23143337 +1 -2.94370683 +1
O 0.88638242 +1 -3.65041319 +1 -10.81200216 +1
O 3.20387073 +1 -1.51580899 +1 -4.07307081 +1
O -0.51810655 +1 -5.88158590 +1 -6.72626655 +1
O 1.99437558 +1 -5.01886004 +1 -5.08631818 +1
O 0.19004675 +1 -1.68080380 +1 -4.88008809 +1
O 1.98698494 +1 -3.11961731 +1 -1.51377002 +1
O -0.42175373 +1 -2.69937675 +1 -7.41987486 +1
O -0.02621096 +1 -3.86977308 +1 -2.68349602 +1
O 1.92714552 +1 -2.43049176 +1 -6.79236292 +1
Hg -2.28880273 +1 -4.48370981 +1 2.95866205 +1
Hg -2.92392128 +1 -5.85034256 +1 -0.34167675 +1
I 1.00414265 +1 -2.79529990 +1 2.87612506 +1
I -5.82896615 +1 -8.07754850 +1 -0.88323869 +1
I -1.36700434 +1 -8.10417350 +1 2.03982529 +1
I -3.59505647 +1 -2.57311525 +1 0.17240581 +1
O 1.24539235 +1 -4.58903676 +1 3.12829451 +1
O -5.25757486 +1 -7.41727782 +1 -2.48956644 +1
O -0.46136756 +1 -7.57114269 +1 3.91266126 +1
O -3.15745680 +1 -4.98137688 +1 -3.95007122 +1
O -0.83179098 +1 -2.86316635 +1 2.78076107 +1
O -4.54724458 +1 -7.23381314 +1 0.13102609 +1
O -2.04939508 +1 -6.36495985 +1 1.77089327 +1
O -3.84757046 +1 -3.01927902 +1 1.98971065 +1
O -2.04421176 +1 -4.47400591 +1 5.34339735 +1
O -4.47992589 +1 -4.03223142 +1 -0.54383728 +1
O -4.06150637 +1 -5.21254470 +1 4.17163835 +1
O -2.12506102 +1 -3.77214732 +1 0.06777692 +1
Hg 0.09063648 +1 -7.79786851 +1 -0.99964191 +1
Hg -0.54240966 +1 -9.16757224 +1 -4.30015278 +1
I 3.38176136 +1 -6.11150938 +1 -1.07883187 +1
I -3.45140312 +1 -11.39162946 +1 -4.84333960 +1
I 1.00945254 +1 -11.42091832 +1 -1.91946197 +1
I -1.21576109 +1 -5.89210789 +1 -3.78730254 +1
O 3.61766492 +1 -7.90752450 +1 -0.83519093 +1
O -2.88035514 +1 -10.72981934 +1 -6.44972354 +1
O 1.92073707 +1 -10.88593367 +1 -0.04812789 +1
O -0.77389417 +1 -8.29563777 +1 -7.90271177 +1
O 1.54527271 +1 -6.17368896 +1 -1.17278321 +1
O -2.17356471 +1 -10.54363409 +1 -3.82759122 +1
O 0.33395210 +1 -9.67820731 +1 -2.18778301 +1
O -1.47183758 +1 -6.33837725 +1 -1.97109794 +1
O 0.33847965 +1 -7.78795178 +1 1.38996388 +1
O -2.09577135 +1 -7.35195007 +1 -4.50650355 +1
O -1.67742234 +1 -8.53170097 +1 0.21383456 +1
O 0.25675417 +1 -7.08671414 +1 -3.88823416 +1
Tv 8.25190408 +1 1.66734090 +1 3.55872870 +1
Tv 4.75776701 +1 -6.63714167 +1 -7.91508298 +1
Tv -3.31597616 +1 -9.30778801 +1 5.80339775 +1