SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 00:42:48 2021
No. of days remaining = 363
Empirical Formula: Fe18 I36 = 54 atoms
MERS=(3,3,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(ii) diiodide (FeI2)
h=-27 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -652.56273 KCAL/MOL = -2730.32244 KJ/MOL
H.o.F. per unit cell = -36.25348 KCAL, for 18 unit cells, unit cell = Fe1 I2
TOTAL ENERGY = -15269.00323 EV
ELECTRONIC ENERGY = -35842062.46143 EV
CORE-CORE REPULSION = 35826793.45820 EV
VOLUME OF UNIT CELL = 95.278 CUBIC ANGSTROMS
DENSITY = 5.397 GRAMS/CC
A = 4.105 ANGSTROMS
B = 4.106 ANGSTROMS
C = 6.531 ANGSTROMS
ALPHA = 89.874 DEGREES
BETA = 90.017 DEGREES
GAMMA = 120.078 DEGREES
VOLUME OF CLUSTER = 1715.00679 ANGSTROMS**3 = 1032.801 CM**3/MOLE
GRADIENT NORM = 10.52722 = 1.43257 PER ATOM
(SZ) = 0.000000
(S**2) = 0.000097
NO. OF ALPHA ELECTRONS = 198
NO. OF BETA ELECTRONS = 198
IONIZATION POTENTIAL = 10.024317 EV
ALPHA SOMO LUMO (EV) = -10.024 -0.796
BETA SOMO LUMO (EV) = -10.024 -0.796
MOLECULAR WEIGHT = 5573.8080
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.04 GPa
Tv( 56) Pressure: -0.03 GPa
Tv( 57) Pressure: -0.51 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 33 MINUTES AND 16.581 SECONDS
COMPUTATION TIME = 33 MINUTES AND 2.756 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(ii) diiodide (FeI2)
h=-27 hr=crc
Fe 0.08031132 +1 -0.02047641 +1 0.09191078 +1
I -1.82367401 +1 -2.10932098 +1 0.16581766 +1
I 0.49419274 +1 -0.49904627 +1 2.84629823 +1
Fe 1.54903515 +1 -1.49918114 +1 -3.44492722 +1
I -0.35479508 +1 -3.58695362 +1 -3.37039407 +1
I 1.96609464 +1 -1.97757510 +1 -0.69147099 +1
Fe 3.01775052 +1 -2.97831205 +1 -6.98228171 +1
I 1.11283397 +1 -5.06624658 +1 -6.90832042 +1
I 3.43383915 +1 -3.45502862 +1 -4.22831535 +1
Fe 0.09824871 +1 4.02537353 +1 0.79778155 +1
I -1.80416626 +1 1.93729946 +1 0.87467866 +1
I 0.51146925 +1 3.54773133 +1 3.55184934 +1
Fe 1.56917162 +1 2.54763844 +1 -2.73938901 +1
I -0.33301590 +1 0.45993970 +1 -2.66196224 +1
I 1.98466480 +1 2.06952452 +1 0.01460669 +1
Fe 3.03528654 +1 1.06769014 +1 -6.27718359 +1
I 1.13328381 +1 -1.02058123 +1 -6.19914886 +1
I 3.45283748 +1 0.59118747 +1 -3.52325283 +1
Fe 0.11681775 +1 8.06979146 +1 1.50227788 +1
I -1.78581099 +1 5.98208027 +1 1.57967940 +1
I 0.52914018 +1 7.59138681 +1 4.25694755 +1
Fe 1.58638938 +1 6.59318983 +1 -2.03497508 +1
I -0.31423861 +1 4.50372791 +1 -1.95760715 +1
I 2.00170259 +1 6.11312923 +1 0.71777521 +1
Fe 3.05510800 +1 5.11275778 +1 -5.57272085 +1
I 1.15285356 +1 3.02502714 +1 -5.49276740 +1
I 3.47043567 +1 4.63720635 +1 -2.81839688 +1
Fe 6.02536241 +1 -0.49854723 +1 2.75545860 +1
I 4.12292167 +1 -2.58776683 +1 2.83334140 +1
I 6.44032525 +1 -0.97640785 +1 5.51008101 +1
Fe 7.49600121 +1 -1.97710145 +1 -0.78066681 +1
I 5.59329048 +1 -4.06581440 +1 -0.70330615 +1
I 7.91160920 +1 -2.45476399 +1 1.97275404 +1
Fe 8.96459321 +1 -3.45586995 +1 -4.31840831 +1
I 7.06183195 +1 -5.54374432 +1 -4.23971832 +1
I 9.38125701 +1 -3.93335389 +1 -1.56350980 +1
Fe 6.04535165 +1 3.54799883 +1 3.46292795 +1
I 4.14329146 +1 1.46016707 +1 3.53998916 +1
I 6.45890881 +1 3.06917980 +1 6.21769743 +1
Fe 7.51497367 +1 2.06832274 +1 -0.07407208 +1
I 5.61337621 +1 -0.01947864 +1 0.00072401 +1
I 7.92929728 +1 1.59005678 +1 2.67939536 +1
Fe 8.98381898 +1 0.58946153 +1 -3.61108473 +1
I 7.08168305 +1 -1.49877036 +1 -3.53426285 +1
I 9.39900339 +1 0.11133003 +1 -0.85741930 +1
Fe 6.06462259 +1 7.59245610 +1 4.16933779 +1
I 4.16362125 +1 5.50419538 +1 4.24682631 +1
I 6.47607988 +1 7.11390351 +1 6.92373310 +1
Fe 7.53349250 +1 6.11433306 +1 0.63248936 +1
I 5.63419596 +1 4.02603837 +1 0.70952808 +1
I 7.94866789 +1 5.63547044 +1 3.38557613 +1
Fe 9.00227782 +1 4.63471982 +1 -2.90540881 +1
I 7.10188411 +1 2.54635575 +1 -2.82700449 +1
I 9.41672942 +1 4.15745119 +1 -0.15071885 +1
Tv 4.40793387 +1 -4.43523553 +1 -10.61101421 +1
Tv 0.05812758 +1 12.13526600 +1 2.11800768 +1
Tv 11.88159220 +1 -0.95993078 +1 5.34154577 +1