SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:15:08 2021
No. of days remaining = 363
Empirical Formula: Mn18 I36 = 54 atoms
MERS=(2,3,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) diiodide (MnI2)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1490.39732 KCAL/MOL = -6235.82239 KJ/MOL
H.o.F. per unit cell = -82.79985 KCAL, for 18 unit cells, unit cell = Mn1 I2
TOTAL ENERGY = -12288.88395 EV
ELECTRONIC ENERGY = -37949396.63589 EV
CORE-CORE REPULSION = 37937107.75194 EV
VOLUME OF UNIT CELL = 81.091 CUBIC ANGSTROMS
DENSITY = 6.322 GRAMS/CC
A = 7.099 ANGSTROMS
B = 3.628 ANGSTROMS
C = 3.635 ANGSTROMS
ALPHA = 119.974 DEGREES
BETA = 90.005 DEGREES
GAMMA = 90.006 DEGREES
VOLUME OF CLUSTER = 1459.63727 ANGSTROMS**3 = 879.014 CM**3/MOLE
GRADIENT NORM = 2.48530 = 0.33821 PER ATOM
(SZ) = 0.000000
(S**2) = 11.137411
NO. OF ALPHA ELECTRONS = 189
NO. OF BETA ELECTRONS = 189
IONIZATION POTENTIAL = 6.523868 EV
ALPHA SOMO LUMO (EV) = -6.524 -0.817
BETA SOMO LUMO (EV) = -7.146 -1.086
MOLECULAR WEIGHT = 5557.4460
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.00 GPa
Tv( 56) Pressure: -0.00 GPa
Tv( 57) Pressure: -0.01 GPa
SCF CALCULATIONS = 29
WALL-CLOCK TIME = 51 MINUTES AND 20.260 SECONDS
COMPUTATION TIME = 50 MINUTES AND 58.141 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) diiodide (MnI2)
Mn 0.08060332 +1 -0.32954556 +1 0.19514657 +1
I 0.05628450 +1 1.42971927 +1 -1.62175131 +1
I -2.44714838 +1 -0.23477621 +1 0.23413545 +1
Mn 4.23935074 +1 5.45077257 +1 0.23817241 +1
I 4.20086024 +1 7.20428813 +1 -1.58304481 +1
I 1.70240535 +1 5.50968943 +1 0.25880088 +1
Mn 0.16687307 +1 -0.28695459 +1 3.83602141 +1
I 0.12593576 +1 1.44758438 +1 1.99132252 +1
I -2.37037741 +1 -0.20101412 +1 3.86689004 +1
Mn 4.26708571 +1 5.47188501 +1 3.86610993 +1
I 4.22588811 +1 7.22565276 +1 2.04430857 +1
I 1.72903381 +1 5.53013751 +1 3.88625000 +1
Mn 0.15792617 +1 -0.27713853 +1 7.45951185 +1
I 0.30909413 +1 1.48658564 +1 5.64837303 +1
I -2.38568148 +1 -0.17947557 +1 7.44187930 +1
Mn 4.29194973 +1 5.49020524 +1 7.49488982 +1
I 4.25139318 +1 7.24484011 +1 5.67330809 +1
I 1.75429298 +1 5.54850210 +1 7.51479681 +1
Mn 2.63701530 +1 -2.17141343 +1 -1.61210551 +1
I 2.62858816 +1 -0.43099365 +1 -3.40681037 +1
I -0.06916989 +1 -2.10156114 +1 -1.61553498 +1
Mn 6.79493556 +1 3.61556437 +1 -1.58221119 +1
I 6.75387517 +1 5.37110741 +1 -3.40468907 +1
I 4.25697403 +1 3.67590101 +1 -1.56836080 +1
Mn 2.65827487 +1 -2.14533338 +1 1.99616455 +1
I 2.61598251 +1 -0.41083626 +1 0.16068478 +1
I 0.12029130 +1 -2.06437206 +1 2.03774586 +1
Mn 6.81944003 +1 3.63532321 +1 2.04468326 +1
I 6.77699378 +1 5.39156063 +1 0.22415945 +1
I 4.28188516 +1 3.69785244 +1 2.05904915 +1
Mn 2.72678385 +1 -2.11442228 +1 5.63870122 +1
I 2.69763376 +1 -0.37627869 +1 3.79767317 +1
I 0.18858049 +1 -2.04449078 +1 5.65705966 +1
Mn 6.84607469 +1 3.65710372 +1 5.67186190 +1
I 6.80432809 +1 5.41224587 +1 3.84925816 +1
I 4.30767570 +1 3.71696088 +1 5.68720609 +1
Mn 5.24917407 +1 -3.96229259 +1 -3.43904928 +1
I 5.18953002 +1 -2.21436354 +1 -5.26875292 +1
I 2.70236098 +1 -3.91153921 +1 -3.40316677 +1
Mn 9.35001084 +1 1.78320209 +1 -3.40683881 +1
I 9.30898662 +1 3.53701660 +1 -5.22772702 +1
I 6.81098911 +1 1.84129041 +1 -3.38952716 +1
Mn 5.27009754 +1 -3.93859723 +1 0.17348104 +1
I 5.36153762 +1 -2.19654892 +1 -1.62549097 +1
I 2.54479744 +1 -3.91524644 +1 0.18146513 +1
Mn 9.37557261 +1 1.80004520 +1 0.22237164 +1
I 9.33375354 +1 3.55641628 +1 -1.59804921 +1
I 6.83679365 +1 1.85778629 +1 0.23966893 +1
Mn 5.25840307 +1 -3.93250606 +1 3.80839718 +1
I 5.20181917 +1 -2.19325518 +1 1.96624330 +1
I 2.72306823 +1 -3.88328845 +1 3.82601752 +1
Mn 9.39990471 +1 1.82125248 +1 3.85073258 +1
I 9.35807680 +1 3.57418471 +1 2.02935363 +1
I 6.86240231 +1 1.88074688 +1 3.86612719 +1
Tv 8.22195820 +1 11.57363379 +1 -0.12196446 +1
Tv 0.07536064 +1 0.05969820 +1 10.88408156 +1
Tv 7.66155691 +1 -5.50161057 +1 -5.47086991 +1