SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:47:24 2021
No. of days remaining = 363
Empirical Formula: Hg16 I32 = 48 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury diiodide (HgI2)
h=-25.3 hr=hwic2002
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -138.53017 KCAL/MOL = -579.61022 KJ/MOL
H.o.F. per unit cell = -8.65814 KCAL, for 16 unit cells, unit cell = Hg1 I2
TOTAL ENERGY = -7638.29281 EV
ELECTRONIC ENERGY = -9116278.66245 EV
CORE-CORE REPULSION = 9108640.36964 EV
VOLUME OF UNIT CELL = 559.318 CUBIC ANGSTROMS
DENSITY = 5.396 GRAMS/CC
A = 7.077 ANGSTROMS
B = 10.162 ANGSTROMS
C = 7.780 ANGSTROMS
ALPHA = 91.482 DEGREES
BETA = 89.773 DEGREES
GAMMA = 90.226 DEGREES
VOLUME OF CLUSTER = 2237.27348 ANGSTROMS**3 = 1347.317 CM**3/MOLE
GRADIENT NORM = 5.36822 = 0.77484 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.495889 EV
HOMO LUMO ENERGIES (EV) = -9.496 -1.273
MOLECULAR WEIGHT = 7270.3840
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.00 GPa
Tv( 50) Pressure: 0.02 GPa
Tv( 51) Pressure: -0.09 GPa
SCF CALCULATIONS = 41
WALL-CLOCK TIME = 16 MINUTES AND 1.232 SECONDS
COMPUTATION TIME = 15 MINUTES AND 56.636 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Mercury diiodide (HgI2)
h=-25.3 hr=hwic2002
Hg -0.98419344 +1 -0.22585775 +1 -0.12121515 +1
Hg -6.71290105 +1 -1.20329970 +1 -2.08907787 +1
Hg -6.36249121 +1 2.69119672 +1 1.42920864 +1
I -0.93806633 +1 1.60631243 +1 -3.83584604 +1
I -5.82135019 +1 1.18189795 +1 -2.38261668 +1
I 0.55745451 +1 -2.22570435 +1 -0.54234136 +1
I -5.51237351 +1 5.08999836 +1 1.13746225 +1
I -2.91951174 +1 -2.10552226 +1 -3.22078680 +1
I -8.92057622 +1 4.02429852 +1 -1.52414946 +1
I -2.54229709 +1 1.75877291 +1 0.31428859 +1
I -7.21844534 +1 0.29950404 +1 1.74856617 +1
Hg -2.56106382 +1 3.53456143 +1 -3.40327258 +1
Hg 1.02034548 +1 -0.17770548 +1 6.66562201 +1
Hg -4.76282708 +1 -1.15593314 +1 4.72478236 +1
Hg -4.36147176 +1 2.76481393 +1 8.23474866 +1
I 1.01395057 +1 1.67281066 +1 2.97349295 +1
I -3.85434738 +1 1.22075933 +1 4.41727696 +1
I 2.54784704 +1 -2.18727232 +1 6.23763358 +1
I -3.51239497 +1 5.16219242 +1 7.92897559 +1
I -0.96867217 +1 -2.03261096 +1 3.57106041 +1
I -6.93736584 +1 4.02118788 +1 5.26919941 +1
I -0.55130135 +1 1.79268008 +1 7.11419592 +1
I -5.23035902 +1 0.37567476 +1 8.53776872 +1
Hg -0.61252273 +1 3.59796040 +1 3.40839397 +1
Hg 0.18123768 +1 -8.00741155 +1 -0.34146918 +1
Hg -5.59014155 +1 -8.94803286 +1 -2.30244888 +1
Hg -5.19302672 +1 -5.11092439 +1 1.22628530 +1
I 0.12824783 +1 -6.14246014 +1 -4.02268669 +1
I -4.61777239 +1 -6.60273857 +1 -2.60891957 +1
I 1.79314763 +1 -9.94115672 +1 -0.80675138 +1
I -4.24687267 +1 -2.75511462 +1 0.87960523 +1
I -1.77876029 +1 -9.94667190 +1 -3.44130685 +1
I -7.64884503 +1 -3.56896898 +1 -1.77978447 +1
I -1.35721906 +1 -6.00946603 +1 0.09638960 +1
I -6.10101927 +1 -7.48703529 +1 1.54256181 +1
Hg -1.41867060 +1 -4.14301584 +1 -3.61552921 +1
Hg 2.18537484 +1 -7.95258783 +1 6.44464775 +1
Hg -3.64113353 +1 -8.93714937 +1 4.50470531 +1
Hg -3.20069811 +1 -5.04215971 +1 8.00492097 +1
I 2.09792388 +1 -6.05507803 +1 2.77819135 +1
I -2.65776921 +1 -6.59680335 +1 4.19510807 +1
I 3.78429601 +1 -9.89663152 +1 5.97431567 +1
I -2.23414919 +1 -2.69447979 +1 7.65909445 +1
I 0.18766018 +1 -9.86267294 +1 3.35018867 +1
I -5.68376540 +1 -3.52916993 +1 5.02401774 +1
I 0.63203007 +1 -5.96882328 +1 6.89101690 +1
I -4.11377581 +1 -7.41461050 +1 8.33141195 +1
Hg 0.52199939 +1 -4.07995526 +1 3.19181315 +1
Tv 3.98536980 +1 0.13239601 +1 13.58054544 +1
Tv 9.56410296 +1 1.88884494 +1 -2.86687478 +1
Tv 2.45366561 +1 -15.35781973 +1 -0.50603219 +1