SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:51:24 2021
No. of days remaining = 365
Empirical Formula: S12 F72 = 84 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sulfur hexafluoride (SF6) (ICSD 63332)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3582.02556 KCAL/MOL = -14987.19494 KJ/MOL
H.o.F. per unit cell = -298.50213 KCAL, for 12 unit cells, unit cell = S1 F6
TOTAL ENERGY = -35648.35800 EV
ELECTRONIC ENERGY = -104719258.21326 EV
CORE-CORE REPULSION = 104683609.85526 EV
VOLUME OF UNIT CELL = 502.543 CUBIC ANGSTROMS
DENSITY = 2.896 GRAMS/CC
A = 4.784 ANGSTROMS
B = 7.778 ANGSTROMS
C = 13.535 ANGSTROMS
ALPHA = 90.393 DEGREES
BETA = 92.287 DEGREES
GAMMA = 87.074 DEGREES
VOLUME OF CLUSTER = 1005.08528 ANGSTROMS**3 = 605.276 CM**3/MOLE
GRADIENT NORM = 6.90870 = 0.75380 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 12.910033 EV
HOMO LUMO ENERGIES (EV) = -12.910 1.686
MOLECULAR WEIGHT = 1752.6048
Pressure required to constrain translation vectors
Tv( 85) Pressure: 0.07 GPa
Tv( 86) Pressure: 0.07 GPa
Tv( 87) Pressure: -0.03 GPa
SCF CALCULATIONS = 30
WALL-CLOCK TIME = 14 MINUTES AND 13.086 SECONDS
COMPUTATION TIME = 13 MINUTES AND 59.440 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sulfur hexafluoride (SF6) (ICSD 63332)
S -0.22829176 +1 0.02998826 +1 0.03855852 +1
S -7.97964479 +1 0.03032978 +1 0.00052362 +1
F 0.94018956 +1 -0.99283518 +1 0.00984705 +1
F -1.40055600 +1 1.04906528 +1 0.06807369 +1
F -6.80748044 +1 -0.98839295 +1 -0.02723779 +1
F -9.15059546 +1 1.04992427 +1 0.02926344 +1
F 0.78992838 +1 1.20197221 +1 -0.00268551 +1
F -1.24529476 +1 -1.14332106 +1 0.07696746 +1
F -6.96401596 +1 1.20474295 +1 -0.03953537 +1
F -8.99938860 +1 -1.14040905 +1 0.04271280 +1
F -0.17969796 +1 0.04264410 +1 1.59375983 +1
F -0.27665749 +1 0.01878869 +1 -1.51643011 +1
F -7.93060196 +1 0.04490800 +1 1.55582676 +1
F -8.02743211 +1 0.01578210 +1 -1.55460984 +1
S -8.10988295 +1 2.63342027 +1 -3.95850431 +1
S -4.19091188 +1 0.24855022 +1 -3.50570600 +1
S -4.02685193 +1 -3.01256553 +1 -0.21830820 +1
S -0.11411203 +1 -5.39327487 +1 0.26319419 +1
F -7.04088004 +1 2.37210781 +1 -2.86332072 +1
F -5.27265770 +1 0.51019836 +1 -4.58976126 +1
F -2.93892463 +1 -3.27250976 +1 0.85908472 +1
F -1.18364142 +1 -5.12597845 +1 -0.82990078 +1
F -9.18169612 +1 2.88580213 +1 -5.06003707 +1
F -3.11272820 +1 -0.00498809 +1 -2.41240129 +1
F -5.11216554 +1 -2.76206098 +1 -1.30493405 +1
F 0.95802067 +1 -5.65599983 +1 1.36277717 +1
F -8.05424929 +1 4.15723142 +1 -3.66129843 +1
F -4.23602632 +1 -1.27263828 +1 -3.81632366 +1
F -3.96819449 +1 -1.48792665 +1 0.07517493 +1
F -0.17251473 +1 -6.91504797 +1 -0.04451428 +1
F -8.16156362 +1 1.10877838 +1 -4.26443887 +1
F -4.14441755 +1 1.77172449 +1 -3.19017130 +1
F -4.08869712 +1 -4.53864431 +1 -0.51899346 +1
F -0.06120878 +1 -3.87166131 +1 0.57524630 +1
F -9.23460110 +1 2.45889541 +1 -2.90233999 +1
F -3.07551454 +1 0.43932952 +1 -4.56995902 +1
F -5.13515398 +1 -3.18219870 +1 0.85669816 +1
F 1.01446463 +1 -5.21175783 +1 -0.78824897 +1
F -6.98950169 +1 2.80014703 +1 -5.02510504 +1
F -5.30231600 +1 0.06585861 +1 -2.43242173 +1
F -2.92186421 +1 -2.84873889 +1 -1.30150443 +1
F -1.23284821 +1 -5.56376994 +1 1.33047867 +1
S -0.25590732 +1 2.93791187 +1 3.85731068 +1
S -7.99177610 +1 2.92397433 +1 3.84748528 +1
F 0.91754360 +1 1.92063265 +1 3.82427654 +1
F -1.43068907 +1 3.95368248 +1 3.88964401 +1
F -6.79958330 +1 1.92927350 +1 3.79549545 +1
F -9.18179316 +1 3.92101248 +1 3.90099121 +1
F 0.76174480 +1 4.11117487 +1 3.82453587 +1
F -1.26868607 +1 1.76062051 +1 3.88872222 +1
F -6.99944180 +1 4.11897776 +1 3.82807400 +1
F -8.99025644 +1 1.73428150 +1 3.86960275 +1
F -0.21013700 +1 2.94252211 +1 5.41245638 +1
F -0.30228206 +1 2.93392917 +1 2.30190202 +1
F -7.93630770 +1 2.90728598 +1 5.40263492 +1
F -8.04317508 +1 2.93846120 +1 2.29274401 +1
S -8.11875117 +1 5.52405485 +1 -0.18981180 +1
S -4.17167865 +1 3.07360122 +1 0.23177173 +1
S -4.03938945 +1 -0.14890809 +1 3.56881389 +1
S -0.09759545 +1 -2.61605816 +1 3.98549347 +1
F -7.04475137 +1 5.27176483 +1 0.90323367 +1
F -5.25107179 +1 3.30589478 +1 -0.86058129 +1
F -2.95132556 +1 -0.40031231 +1 4.64853293 +1
F -1.16651691 +1 -2.37892484 +1 2.88455603 +1
F -9.19558924 +1 5.76855127 +1 -1.28790929 +1
F -3.09624009 +1 2.84788208 +1 1.33356499 +1
F -5.12414009 +1 0.09439224 +1 2.47972740 +1
F 0.97100632 +1 -2.84627062 +1 5.09499748 +1
F -8.07020308 +1 7.04959514 +1 0.10407152 +1
F -4.21290890 +1 1.54416358 +1 -0.04015451 +1
F -3.98448971 +1 1.37703017 +1 3.85531532 +1
F -0.14883575 +1 -4.14572785 +1 3.71609041 +1
F -8.16209796 +1 3.99901548 +1 -0.49260897 +1
F -4.12740179 +1 4.60408824 +1 0.51054009 +1
F -4.09706044 +1 -1.67639811 +1 3.27652994 +1
F -0.04990390 +1 -1.08635069 +1 4.26249079 +1
F -9.24148115 +1 5.34563112 +1 0.86784094 +1
F -3.05351526 +1 3.24140989 +1 -0.83337133 +1
F -5.14936780 +1 -0.31678613 +1 4.64249175 +1
F 1.03176088 +1 -2.45945007 +1 2.93150607 +1
F -7.00225742 +1 5.69561301 +1 -1.25978993 +1
F -5.28773979 +1 2.91582598 +1 1.30445123 +1
F -2.93249459 +1 0.01010518 +1 2.48670514 +1
F -1.21864135 +1 -2.76701786 +1 5.05346712 +1
Tv 0.00665339 +1 5.79321880 +1 7.61497435 +1
Tv 3.79713205 +1 5.63183850 +1 -3.78900959 +1
Tv 11.76552723 +1 -5.63834713 +1 3.60061563 +1