SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 20:04:02 2021
No. of days remaining = 364
Empirical Formula: Ga16 F48 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gallium trifluoride (GaF3) (ICSD 22197)
h=-278.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4806.30425 KCAL/MOL = -20109.57698 KJ/MOL
H.o.F. per unit cell = -300.39402 KCAL, for 16 unit cells, unit cell = Ga1 F3
TOTAL ENERGY = -23416.45592 EV
ELECTRONIC ENERGY = -102210903.17988 EV
CORE-CORE REPULSION = 102187486.72395 EV
VOLUME OF UNIT CELL = 55.925 CUBIC ANGSTROMS
DENSITY = 7.526 GRAMS/CC
A = 4.905 ANGSTROMS
B = 4.926 ANGSTROMS
C = 4.062 ANGSTROMS
ALPHA = 50.425 DEGREES
BETA = 50.932 DEGREES
GAMMA = 54.240 DEGREES
VOLUME OF CLUSTER = 447.39721 ANGSTROMS**3 = 269.429 CM**3/MOLE
GRADIENT NORM = 4.92961 = 0.61620 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 11.458080 EV
HOMO LUMO ENERGIES (EV) = -11.458 -1.614
MOLECULAR WEIGHT = 2027.6832
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.07 GPa
Tv( 66) Pressure: 0.18 GPa
Tv( 67) Pressure: -0.07 GPa
SCF CALCULATIONS = 150
WALL-CLOCK TIME = 33 MINUTES AND 14.805 SECONDS
COMPUTATION TIME = 33 MINUTES AND 2.909 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Gallium trifluoride (GaF3) (ICSD 22197)
h=-278.0 hr=crc
Ga 0.39834431 +1 0.27639372 +1 -0.52272300 +1
Ga -1.43455936 +1 -2.62251070 +1 -0.54723512 +1
F -0.17291958 +1 -1.44882707 +1 -1.14805021 +1
F -0.97511280 +1 1.64358420 +1 -0.33796825 +1
F -0.54974052 +1 -0.35123203 +1 0.90238693 +1
F 1.53193867 +1 0.36168738 +1 1.06650419 +1
F 1.84505828 +1 -1.05301444 +1 -0.58270378 +1
F 1.42054099 +1 0.30379871 +1 -2.11459914 +1
Ga 4.90373004 +1 -2.72815194 +1 -0.77284900 +1
Ga 2.32003676 +1 -4.23452849 +1 -1.88039419 +1
F 3.47471878 +1 -2.76065329 +1 -2.01911409 +1
F 3.87879886 +1 -1.05983618 +1 -0.98246077 +1
F 3.80241795 +1 -2.57532801 +1 0.82182745 +1
F 5.11183634 +1 -1.08956370 +1 0.61738586 +1
F 5.96244174 +1 -4.27762084 +1 -0.57999488 +1
F 6.03425111 +1 -1.76637288 +1 -1.86080723 +1
Ga 4.86930221 +1 0.54901294 +1 2.97062433 +1
Ga 3.09446596 +1 -0.80619378 +1 0.80745162 +1
F 4.14047706 +1 0.70779297 +1 1.21904554 +1
F 3.60351116 +1 1.98900158 +1 2.79220878 +1
F 3.81124270 +1 0.46766889 +1 4.48717323 +1
F 5.39403507 +1 2.30790007 +1 3.87266820 +1
F 5.99585799 +1 -0.93993569 +1 2.59616475 +1
F 5.94192937 +1 1.57065039 +1 1.79369572 +1
Ga 8.60665670 +1 -1.35568360 +1 1.09373618 +1
Ga 7.44249074 +1 -4.27557906 +1 0.68551617 +1
F 8.21448006 +1 -2.84183020 +1 -0.17753165 +1
F 7.62112845 +1 0.23549174 +1 1.31195935 +1
F 7.52677481 +1 -2.20597429 +1 2.30725353 +1
F 9.90677201 +1 -1.32820070 +1 2.47217281 +1
F 9.79317430 +1 -2.90934642 +1 1.16381179 +1
F 9.54903773 +1 -1.38595482 +1 -0.59465650 +1
Ga 3.80542951 +1 1.80795154 +1 -1.68304283 +1
Ga 2.57060887 +1 -1.18292318 +1 -2.42516513 +1
F 3.68119076 +1 0.22964125 +1 -2.85589833 +1
F 2.69526310 +1 3.34678991 +1 -1.77524253 +1
F 2.94706280 +1 0.86213079 +1 -0.37575144 +1
F 5.07175481 +1 1.93107449 +1 -0.27458400 +1
F 5.47775004 +1 0.38834736 +1 -1.60175906 +1
F 4.82974812 +1 1.81239308 +1 -3.32100459 +1
Ga 8.09981441 +1 -1.69469430 +1 -1.87168559 +1
Ga 6.12752633 +1 -3.00499398 +1 -3.65647718 +1
F 7.05149133 +1 -1.28434132 +1 -3.47280748 +1
F 7.80017983 +1 0.52229532 +1 -1.97651536 +1
F 7.32338688 +1 -0.87867494 +1 -0.36056935 +1
F 8.91806890 +1 0.65629125 +1 -1.09848932 +1
F 9.48365802 +1 -3.01392203 +1 -1.97888415 +1
F 9.11343816 +1 -0.76244762 +1 -3.08345817 +1
Ga 8.74210299 +1 1.93703854 +1 1.12407218 +1
Ga 6.04689185 +1 0.42029233 +1 0.23135032 +1
F 7.33376176 +1 1.76986037 +1 -0.14089648 +1
F 7.44254310 +1 3.41028212 +1 1.04972702 +1
F 7.72342092 +1 1.75781305 +1 2.69946592 +1
F 8.83961306 +1 3.43487187 +1 2.51518513 +1
F 9.65721340 +1 0.28571311 +1 0.97143791 +1
F 9.71971483 +1 2.79959771 +1 -0.16657938 +1
Ga 12.31056677 +1 -0.04578344 +1 -0.67406110 +1
Ga 10.75422443 +1 -2.93813678 +1 -0.49720536 +1
F 11.76183741 +1 -1.76711360 +1 -1.48433423 +1
F 11.10996817 +1 1.42440117 +1 -0.38150327 +1
F 11.27838069 +1 -0.95063993 +1 0.59218673 +1
F 13.27829979 +1 -0.27330550 +1 1.08305334 +1
F 13.61647573 +1 -1.45843525 +1 -0.54765240 +1
F 13.34970439 +1 -0.05874273 +1 -2.24547898 +1
Tv 8.25402738 +1 -5.01080119 +1 -1.73266720 +1
Tv 8.59403362 +1 1.27869226 +1 4.64431087 +1
Tv 7.10140364 +1 2.67635154 +1 -2.89869557 +1