SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 19:07:31 2021
No. of days remaining = 364
Empirical Formula: F48 = 48 atoms
MERS=(1,3,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Fluorine (F2) (ICSD 22271)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -424.47060 KCAL/MOL = -1775.98498 KJ/MOL
H.o.F. per unit cell = -17.68627 KCAL, for 24 unit cells, unit cell = F2
TOTAL ENERGY = -22265.56936 EV
ELECTRONIC ENERGY = -65642662.30166 EV
CORE-CORE REPULSION = 65620396.73230 EV
VOLUME OF UNIT CELL = 126.475 CUBIC ANGSTROMS
DENSITY = 1.995 GRAMS/CC
A = 9.982 ANGSTROMS
B = 3.267 ANGSTROMS
C = 5.477 ANGSTROMS
ALPHA = 90.016 DEGREES
BETA = 134.911 DEGREES
GAMMA = 90.005 DEGREES
VOLUME OF CLUSTER = 758.84997 ANGSTROMS**3 = 456.990 CM**3/MOLE
GRADIENT NORM = 4.98578 = 0.71964 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 16.155311 EV
HOMO LUMO ENERGIES (EV) = -16.155 -0.847
MOLECULAR WEIGHT = 911.9232
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.33 GPa
Tv( 50) Pressure: -0.02 GPa
Tv( 51) Pressure: 0.10 GPa
SCF CALCULATIONS = 13
WALL-CLOCK TIME = 49.031 SECONDS
COMPUTATION TIME = 48.415 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Fluorine (F2) (ICSD 22271)
F -0.00979600 +1 -0.00345008 +1 0.00352377 +1
F -1.26602882 +1 -0.55639629 +1 0.34623431 +1
F 0.81255109 +1 -3.10354353 +1 0.00390536 +1
F -0.44485550 +1 -3.65404984 +1 0.34613777 +1
F -4.38899305 +1 1.73633158 +1 -1.08617242 +1
F -5.79352626 +1 1.59344924 +1 -0.99592616 +1
F -3.56497248 +1 -1.36034521 +1 -1.08527725 +1
F -4.96916600 +1 -1.50610828 +1 -0.99487057 +1
F -0.00974854 +1 1.73678856 +1 2.78980469 +1
F -1.26629770 +1 1.18473204 +1 3.13277948 +1
F 0.81644882 +1 -1.36553065 +1 2.79345967 +1
F -0.44190462 +1 -1.91558395 +1 3.13300339 +1
F -4.38904483 +1 3.47650693 +1 1.70025143 +1
F -5.79366700 +1 3.33455166 +1 1.79048087 +1
F -3.56268448 +1 0.37797627 +1 1.70266782 +1
F -4.96678193 +1 0.23142910 +1 1.79384391 +1
F -0.01284478 +1 3.47448798 +1 5.56507655 +1
F -1.26995879 +1 2.92239564 +1 5.90579911 +1
F 0.81662990 +1 0.37149397 +1 5.57274362 +1
F -0.44194302 +1 -0.17850130 +1 5.91156138 +1
F -4.39147016 +1 5.21498365 +1 4.47402090 +1
F -5.79590670 +1 5.07188943 +1 4.56479655 +1
F -3.56248669 +1 2.11472697 +1 4.48196827 +1
F -4.96668265 +1 1.96878814 +1 4.57244763 +1
F -1.64508608 +1 4.44176405 +1 -2.77627215 +1
F -2.90115850 +1 3.88899218 +1 -2.43267721 +1
F -0.83649156 +1 1.35366268 +1 -2.78253943 +1
F -2.09298588 +1 0.80133813 +1 -2.43989669 +1
F -6.02584563 +1 6.18112249 +1 -3.86522291 +1
F -7.43037824 +1 6.03812423 +1 -3.77492576 +1
F -5.21167635 +1 3.09640163 +1 -3.87178799 +1
F -6.61590202 +1 2.95078653 +1 -3.78146708 +1
F -1.64510446 +1 6.18381861 +1 0.01286682 +1
F -2.90144925 +1 5.63105880 +1 0.35544629 +1
F -0.83250222 +1 3.09145295 +1 0.00704545 +1
F -2.09014899 +1 2.53999970 +1 0.34698207 +1
F -6.02589731 +1 7.92269162 +1 -1.07643867 +1
F -7.43053465 +1 7.78064102 +1 -0.98636365 +1
F -5.20936015 +1 4.83458571 +1 -1.08371376 +1
F -6.61352771 +1 4.68845855 +1 -0.99281318 +1
F -1.64804018 +1 7.92138451 +1 2.78828698 +1
F -2.90511940 +1 7.36885158 +1 3.12843070 +1
F -0.83237369 +1 4.82961127 +1 2.78797972 +1
F -2.09015242 +1 4.27875831 +1 3.12835366 +1
F -6.02825891 +1 9.66124990 +1 1.69731175 +1
F -7.43268976 +1 9.51790313 +1 1.78807884 +1
F -5.20921073 +1 6.57280049 +1 1.69724924 +1
F -6.61339518 +1 6.42710264 +1 1.78849521 +1
Tv 8.85821240 +1 -3.90097709 +1 2.43851022 +1
Tv -0.00187402 +1 5.19304378 +1 8.31050863 +1
Tv -3.28788632 +1 8.85956616 +1 -5.54047226 +1