SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 06:34:30 2021
No. of days remaining = 364
Empirical Formula: Be16 I32 = 48 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium diiodide (BeI2)
h=-46 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -820.26308 KCAL/MOL = -3431.98075 KJ/MOL
H.o.F. per unit cell = -51.26644 KCAL, for 16 unit cells, unit cell = Be1 I2
TOTAL ENERGY = -7656.83530 EV
ELECTRONIC ENERGY = -15017300.40902 EV
CORE-CORE REPULSION = 15009643.57372 EV
VOLUME OF UNIT CELL = 384.092 CUBIC ANGSTROMS
DENSITY = 4.545 GRAMS/CC
A = 10.881 ANGSTROMS
B = 6.166 ANGSTROMS
C = 5.725 ANGSTROMS
ALPHA = 89.808 DEGREES
BETA = 90.088 DEGREES
GAMMA = 90.002 DEGREES
VOLUME OF CLUSTER = 1536.36705 ANGSTROMS**3 = 925.221 CM**3/MOLE
GRADIENT NORM = 4.35741 = 0.62894 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 9.690303 EV
HOMO LUMO ENERGIES (EV) = -9.690 0.330
MOLECULAR WEIGHT = 4205.1389
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.04 GPa
Tv( 50) Pressure: -0.11 GPa
Tv( 51) Pressure: -0.11 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 4 MINUTES AND 33.939 SECONDS
COMPUTATION TIME = 4 MINUTES AND 31.821 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium diiodide (BeI2)
h=-46 hr=crc
Be -0.16227704 +1 0.06329172 +1 0.09581779 +1
Be -4.75376981 +1 -1.42464011 +1 -3.70195364 +1
Be -1.17673139 +1 -2.01149596 +1 2.13978183 +1
I -6.65860539 +1 -1.37813556 +1 -2.27573492 +1
I -3.26859233 +1 0.41462807 +1 -3.42656168 +1
I -6.14856605 +1 3.01020762 +1 -2.24570118 +1
I -4.79942636 +1 0.65401748 +1 0.68787426 +1
I -1.04250523 +1 2.18844899 +1 -0.51738938 +1
I 0.30573907 +1 -0.17165731 +1 2.41774296 +1
I -1.64416091 +1 -1.77375218 +1 -0.18210715 +1
I 1.74006469 +1 0.01689553 +1 -1.33249875 +1
Be -5.77146006 +1 -3.49874162 +1 -1.66720863 +1
Be 1.87722352 +1 4.21138825 +1 -3.99094183 +1
Be -2.71131286 +1 2.72233211 +1 -7.79504421 +1
Be 0.85953473 +1 2.13944942 +1 -1.94515632 +1
I -4.61735930 +1 2.77070642 +1 -6.36912880 +1
I -1.22604729 +1 4.55913382 +1 -7.50947734 +1
I -4.10252544 +1 7.16198985 +1 -6.33211048 +1
I -2.76547404 +1 4.80094078 +1 -3.39822983 +1
I 0.99325357 +1 6.33540061 +1 -4.60081020 +1
I 2.34631026 +1 3.97814493 +1 -1.66877463 +1
I 0.39499477 +1 2.37346358 +1 -4.26750934 +1
I 3.78160235 +1 4.16356881 +1 -5.41604406 +1
Be -3.73377970 +1 0.64932234 +1 -5.74923203 +1
Be -1.09245927 +1 4.26534103 +1 3.87338717 +1
Be -5.68248686 +1 2.77560712 +1 0.07554656 +1
Be -2.10484498 +1 2.18619590 +1 5.91349538 +1
I -7.58530876 +1 2.82728981 +1 1.50588928 +1
I -4.20333553 +1 4.61944660 +1 0.35201134 +1
I -7.08647000 +1 7.21569157 +1 1.53912063 +1
I -5.72707195 +1 4.85641232 +1 4.46794663 +1
I -1.97362088 +1 6.38706976 +1 3.25634072 +1
I -0.62889751 +1 4.03098826 +1 6.19429116 +1
I -2.57266322 +1 2.42325355 +1 3.59235393 +1
I 0.81232524 +1 4.21827876 +1 2.44722341 +1
Be -6.70064379 +1 0.70621599 +1 2.11804044 +1
Be 0.95045558 +1 8.41069855 +1 -0.21476100 +1
Be -3.64203366 +1 6.92489372 +1 -4.01138255 +1
Be -0.07153199 +1 6.33781307 +1 1.82927558 +1
I -5.54712088 +1 6.97683091 +1 -2.58432452 +1
I -2.16009050 +1 8.76600197 +1 -3.72383091 +1
I -5.04077697 +1 11.36607636 +1 -2.55559652 +1
I -3.69234952 +1 9.00157639 +1 0.38206135 +1
I 0.06801373 +1 10.53528839 +1 -0.82225046 +1
I 1.41245049 +1 8.17777322 +1 2.10658794 +1
I -0.53292959 +1 6.57240054 +1 -0.49401593 +1
I 2.85584639 +1 8.36298453 +1 -1.63999414 +1
Be -4.66835756 +1 4.85252355 +1 -1.96998427 +1
Tv 10.11640084 +1 -1.21474440 +1 3.81753318 +1
Tv 4.07526630 +1 8.30049586 +1 -8.15965699 +1
Tv -1.86180624 +1 8.39867921 +1 7.55590400 +1