SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 00:07:57 2021
No. of days remaining = 365
Empirical Formula: Ta24 I56 = 80 atoms
MERS=(1,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tantalum iodide (Ta6I14) (ICSD 300282)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2051.21578 KCAL/MOL = -8582.28681 KJ/MOL
H.o.F. per unit cell = -256.40197 KCAL, for 8 unit cells, unit cell = Ta3 I7
TOTAL ENERGY = -15410.26593 EV
ELECTRONIC ENERGY = -27936271.89164 EV
CORE-CORE REPULSION = 27920861.62570 EV
VOLUME OF UNIT CELL = 6091.753 CUBIC ANGSTROMS
DENSITY = 3.121 GRAMS/CC
A = 17.715 ANGSTROMS
B = 20.765 ANGSTROMS
C = 19.222 ANGSTROMS
ALPHA = 73.962 DEGREES
BETA = 95.331 DEGREES
GAMMA = 116.240 DEGREES
GRADIENT NORM = 40.02070 = 4.47445 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 7.192916 EV
HOMO LUMO ENERGIES (EV) = -7.193 -4.112
MOLECULAR WEIGHT = 11449.4016
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.15 GPa
Tv( 82) Pressure: -0.02 GPa
Tv( 83) Pressure: 0.45 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 16 MINUTES AND 55.414 SECONDS
COMPUTATION TIME = 16 MINUTES AND 39.887 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tantalum iodide (Ta6I14) (ICSD 300282)
Ta 0.25932240 +1 -0.70240778 +1 -1.38415476 +1
Ta -1.74616414 +1 -2.92937535 +1 2.15013051 +1
Ta 5.35946736 +1 4.04191429 +1 -2.29709946 +1
Ta -3.50019644 +1 5.52264320 +1 3.58710000 +1
Ta -0.53304906 +1 -4.87838462 +1 2.62023259 +1
Ta 0.71961778 +1 -2.96862724 +1 -1.55418204 +1
Ta -9.92460149 +1 -7.27737449 +1 2.95289524 +1
Ta 4.46473125 +1 -9.17266618 +1 -2.35677136 +1
Ta -1.17923645 +1 -8.80285423 +1 -10.59168692 +1
Ta -4.38248576 +1 -8.56805388 +1 -8.00444815 +1
Ta 4.82708116 +1 -1.68087755 +1 -10.61705390 +1
Ta -8.57232361 +1 -0.90072253 +1 -7.96870300 +1
Ta -2.97893719 +1 5.99011054 +1 -5.16589243 +1
Ta -1.60711918 +1 2.24918873 +1 -7.85201282 +1
Ta -8.07433714 +1 1.06977477 +1 -6.90580102 +1
Ta 6.32826458 +1 1.97386737 +1 -10.10566660 +1
Ta -2.02123320 +1 -9.24619470 +1 -8.25193688 +1
Ta -3.46113796 +1 -9.35022122 +1 -10.07842553 +1
Ta -10.86519187 +1 1.98446538 +1 -3.36799649 +1
Ta -9.52511018 +1 1.07083932 +1 -8.66193542 +1
Ta 0.30378982 +1 -2.80459426 +1 3.22712264 +1
Ta -1.17063180 +1 -2.09798672 +1 -2.56431395 +1
Ta -11.14796197 +1 -9.18456318 +1 3.06257952 +1
Ta -3.08274780 +1 -12.15138965 +1 1.15448143 +1
I -1.56604271 +1 -6.50707087 +1 -12.33582607 +1
I -10.85166990 +1 -2.57744809 +1 -6.73575505 +1
I -3.34576601 +1 2.59172973 +1 -5.51934450 +1
I -7.62656812 +1 4.89230352 +1 -5.60331016 +1
I -0.99918038 +1 0.16381297 +1 1.50056448 +1
I -10.57431722 +1 3.72614646 +1 2.23096457 +1
I 2.53349166 +1 -5.47872093 +1 2.71853005 +1
I -10.41109213 +1 -5.66573573 +1 5.78411476 +1
I 0.13348920 +1 -11.22235112 +1 -11.45665661 +1
I -6.57634076 +1 -10.71542693 +1 -7.69966502 +1
I 2.99566434 +1 1.02397031 +1 -10.50773195 +1
I -5.29379246 +1 -0.27400074 +1 -8.01490327 +1
I 3.24798865 +1 -1.57820877 +1 -2.79298717 +1
I -3.29056349 +1 -5.59276934 +1 0.80579278 +1
I 4.60117201 +1 -12.19757475 +1 -5.80167355 +1
I -2.71824808 +1 -14.35009600 +1 3.24598438 +1
I 5.17120020 +1 3.63125382 +1 -8.19841544 +1
I -7.06317432 +1 3.12438150 +1 -9.32133722 +1
I 1.02352699 +1 3.15732422 +1 -7.37440363 +1
I -4.05982547 +1 5.73718750 +1 -7.77546892 +1
I -7.94792294 +1 -0.40712843 +1 -11.15507355 +1
I 3.95549166 +1 -0.28629575 +1 -6.89293679 +1
I -4.81560573 +1 -5.73907493 +1 -9.04107108 +1
I -0.28089183 +1 -6.40834359 +1 -8.53809062 +1
I 4.14212976 +1 -11.62116454 +1 0.14471069 +1
I -0.80422053 +1 -12.02785117 +1 -0.63922946 +1
I 2.95787825 +1 -5.40239318 +1 -1.40449107 +1
I -0.92771495 +1 -5.53315076 +1 -2.50284859 +1
I -3.98106119 +1 3.48672321 +1 1.53571315 +1
I 5.74550018 +1 3.78919574 +1 0.51852255 +1
I -3.08752035 +1 0.28802731 +1 -1.95337519 +1
I 2.56965799 +1 -1.83725891 +1 1.07606890 +1
I 0.30609062 +1 0.91698594 +1 -3.92441234 +1
I -1.49933529 +1 -1.16821610 +1 5.17664652 +1
I -3.36095549 +1 7.27003818 +1 0.97002229 +1
I -5.25720908 +1 5.86239354 +1 5.84211713 +1
I 0.68620716 +1 -4.31116642 +1 5.92634172 +1
I 0.08323443 +1 -2.88600079 +1 -5.22112451 +1
I -8.59750660 +1 -9.30889725 +1 5.19555747 +1
I -4.76082721 +1 -9.86923539 +1 1.68830098 +1
I -3.47702843 +1 -10.05205623 +1 -13.15433230 +1
I -3.65835797 +1 -10.33200568 +1 -5.28694951 +1
I -12.70428555 +1 0.82856934 +1 -7.70199026 +1
I -9.37932780 +1 -1.00737210 +1 -3.42945209 +1
I -0.09867883 +1 6.61983852 +1 -5.13955837 +1
I -2.96329745 +1 2.50351661 +1 -10.29608917 +1
I -7.77198066 +1 2.46415921 +1 -2.71230778 +1
I -11.02092430 +1 4.51580829 +1 -7.21164088 +1
I 3.23832458 +1 -3.58792872 +1 -9.39088354 +1
I -3.31498407 +1 -6.60999396 +1 -5.75258457 +1
I -4.34173662 +1 5.21646198 +1 -2.82778407 +1
I -0.55815244 +1 -0.24957117 +1 -8.68679717 +1
I 2.89695442 +1 4.27404612 +1 -3.53967629 +1
I -4.35101102 +1 -3.23974234 +1 3.69689750 +1
I -2.30995663 +1 -6.37330624 +1 4.54331134 +1
I 3.31910339 +1 -8.16398338 +1 -4.91535882 +1
Tv 16.61371676 +1 -2.06099457 +1 -5.79395287 +1
Tv -2.28170762 +1 3.20416765 +1 20.38876500 +1
Tv 1.35049124 +1 19.00068661 +1 2.57356841 +1