SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 11:25:44 2021
No. of days remaining = 364
Empirical Formula: Cr24 F48 = 72 atoms
MERS=(3,2,2) UHF PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium(ii) difluoride (CrF2) (ICSD 31827)
H=-185.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -5270.00225 KCAL/MOL = -22049.68943 KJ/MOL
H.o.F. per unit cell = -219.58343 KCAL, for 24 unit cells, unit cell = Cr1 F2
TOTAL ENERGY = -28959.27478 EV
ELECTRONIC ENERGY = -122101664.70746 EV
CORE-CORE REPULSION = 122072705.43268 EV
VOLUME OF UNIT CELL = 52.216 CUBIC ANGSTROMS
DENSITY = 5.724 GRAMS/CC
A = 3.340 ANGSTROMS
B = 5.673 ANGSTROMS
C = 2.759 ANGSTROMS
ALPHA = 89.138 DEGREES
BETA = 87.356 DEGREES
GAMMA = 90.163 DEGREES
VOLUME OF CLUSTER = 626.59663 ANGSTROMS**3 = 377.345 CM**3/MOLE
GRADIENT NORM = 19.89713 = 2.34490 PER ATOM
(SZ) = 0.000000
(S**2) = 25.121830
NO. OF ALPHA ELECTRONS = 240
NO. OF BETA ELECTRONS = 240
IONIZATION POTENTIAL = 6.964585 EV
ALPHA SOMO LUMO (EV) = -7.137 -0.599
BETA SOMO LUMO (EV) = -6.965 -1.067
MOLECULAR WEIGHT = 2159.8272
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.34 GPa
Tv( 74) Pressure: 0.50 GPa
Tv( 75) Pressure: -0.32 GPa
SCF CALCULATIONS = 46
WALL-CLOCK TIME = 1 HOUR 6 MINUTES AND 32.258 SECONDS
COMPUTATION TIME = 1 HOUR 6 MINUTES AND 5.490 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,2,2) UHF PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium(ii) difluoride (CrF2) (ICSD 31827)
H=-185.9 hr=crc
Cr 0.21316764 +1 0.30746605 +1 -1.05322817 +1
Cr 3.71571258 +1 -0.03617388 +1 -0.16849476 +1
F 1.93257906 +1 1.07081458 +1 -0.35687709 +1
F 0.50832247 +1 -1.25516484 +1 -2.20532510 +1
F -1.51980208 +1 -0.48443936 +1 -1.70185675 +1
F -0.14963920 +1 1.92947577 +1 0.08518152 +1
Cr 1.61196549 +1 -2.74489623 +1 -1.11903267 +1
Cr 5.09537238 +1 -3.07724237 +1 -0.23314242 +1
F 3.35029631 +1 -2.00515823 +1 -0.52201689 +1
F 2.05725783 +1 -4.44815641 +1 -2.28603163 +1
F -0.10947863 +1 -3.50961165 +1 -1.72311931 +1
F 1.18154793 +1 -1.04733681 +1 0.08826297 +1
Cr 3.00184569 +1 -5.81090708 +1 -1.15461880 +1
Cr 6.47615833 +1 -6.11119339 +1 -0.25118606 +1
F 4.71114176 +1 -5.04830474 +1 -0.45477442 +1
F 3.37199252 +1 -7.44446854 +1 -2.32368696 +1
F 1.30494951 +1 -6.53867709 +1 -1.87245944 +1
F 2.67400768 +1 -4.23540907 +1 0.03034300 +1
Cr 4.04628577 +1 1.96648279 +1 2.78669275 +1
Cr 7.54432739 +1 1.66070290 +1 3.66614869 +1
F 5.78739063 +1 2.74438885 +1 3.43423936 +1
F 4.46706951 +1 0.32747300 +1 1.56317532 +1
F 2.30633240 +1 1.24382665 +1 2.12025037 +1
F 3.61886714 +1 3.64111337 +1 3.95632023 +1
Cr 5.44708302 +1 -1.06924816 +1 2.72290430 +1
Cr 8.94682453 +1 -1.38041489 +1 3.62303551 +1
F 7.20951999 +1 -0.26648108 +1 3.34814472 +1
F 5.76291739 +1 -2.68256827 +1 1.58007836 +1
F 3.70692171 +1 -1.82228649 +1 2.09261065 +1
F 5.27198862 +1 0.48865729 +1 3.83689141 +1
Cr 6.81750711 +1 -4.07296050 +1 2.67268732 +1
Cr 10.29039806 +1 -4.43783849 +1 3.57172596 +1
F 8.52055436 +1 -3.31378040 +1 3.33614526 +1
F 7.08794696 +1 -5.63893560 +1 1.54611094 +1
F 5.09622725 +1 -4.87567057 +1 2.02096045 +1
F 6.45814138 +1 -2.45808631 +1 3.85740617 +1
Cr 1.98713737 +1 0.99036431 +1 -3.05640238 +1
Cr 5.47055317 +1 0.66508810 +1 -2.17110464 +1
F 3.63318317 +1 1.74992977 +1 -2.30915215 +1
F 2.32245279 +1 -0.70337876 +1 -4.11332188 +1
F 0.35811118 +1 0.21975072 +1 -3.80260392 +1
F 1.60704079 +1 2.61546123 +1 -1.92491684 +1
Cr 3.37954605 +1 -2.04936138 +1 -3.12272326 +1
Cr 6.85706667 +1 -2.38020466 +1 -2.23429763 +1
F 5.00732572 +1 -1.31564672 +1 -2.45884638 +1
F 3.71950699 +1 -3.69721751 +1 -4.21087849 +1
F 1.73886814 +1 -2.79567542 +1 -3.78667282 +1
F 3.05279463 +1 -0.42529857 +1 -1.98646768 +1
Cr 4.76530401 +1 -5.10719723 +1 -3.15724499 +1
Cr 8.23937151 +1 -5.42241891 +1 -2.25024611 +1
F 6.46375448 +1 -4.37184994 +1 -2.45470522 +1
F 5.11977064 +1 -6.74674805 +1 -4.31344330 +1
F 3.07326940 +1 -5.88572608 +1 -3.82318957 +1
F 4.43115113 +1 -3.39677289 +1 -2.10757233 +1
Cr 5.81002106 +1 2.66621370 +1 0.78130436 +1
Cr 9.30982245 +1 2.35459354 +1 1.67040310 +1
F 7.47101574 +1 3.37767981 +1 1.44204328 +1
F 6.13971406 +1 1.02916766 +1 -0.33435236 +1
F 4.15081645 +1 1.94005740 +1 0.11110468 +1
F 5.50778273 +1 4.29645514 +1 1.87322022 +1
Cr 7.20851379 +1 -0.36965833 +1 0.72734448 +1
Cr 10.70442140 +1 -0.67114456 +1 1.62260357 +1
F 8.85277219 +1 0.39045120 +1 1.46127884 +1
F 7.54514367 +1 -2.02236859 +1 -0.44537847 +1
F 5.53723373 +1 -1.09807238 +1 0.01551778 +1
F 6.84756411 +1 1.32200621 +1 1.79774328 +1
Cr 8.58862108 +1 -3.39297526 +1 0.66492848 +1
Cr 12.05274029 +1 -3.74583942 +1 1.56306625 +1
F 10.27561728 +1 -2.65833984 +1 1.34017175 +1
F 8.90629003 +1 -5.11227968 +1 -0.36032237 +1
F 6.91676168 +1 -4.12366593 +1 -0.03393096 +1
F 8.26224890 +1 -1.72400553 +1 1.80486226 +1
Tv 4.15025910 +1 -9.11987916 +1 -0.14840128 +1
Tv 7.63866389 +1 3.38680431 +1 7.67636147 +1
Tv 3.53053046 +1 1.39216775 +1 -4.00474482 +1