SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 07:06:24 2021
No. of days remaining = 364
Empirical Formula: V24 F48 = 72 atoms
MERS=(2,2,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium(ii) difluoride (VF2)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3821.84998 KCAL/MOL = -15990.62032 KJ/MOL
H.o.F. per unit cell = -159.24375 KCAL, for 24 unit cells, unit cell = V1 F2
TOTAL ENERGY = -25417.15400 EV
ELECTRONIC ENERGY = -80176686.14586 EV
CORE-CORE REPULSION = 80151268.99186 EV
VOLUME OF UNIT CELL = 55.938 CUBIC ANGSTROMS
DENSITY = 5.280 GRAMS/CC
A = 5.200 ANGSTROMS
B = 3.124 ANGSTROMS
C = 3.443 ANGSTROMS
ALPHA = 90.230 DEGREES
BETA = 89.945 DEGREES
GAMMA = 90.243 DEGREES
VOLUME OF CLUSTER = 671.25103 ANGSTROMS**3 = 404.237 CM**3/MOLE
GRADIENT NORM = 4.64319 = 0.54721 PER ATOM
(SZ) = 0.000000
(S**2) = 17.264247
NO. OF ALPHA ELECTRONS = 228
NO. OF BETA ELECTRONS = 228
IONIZATION POTENTIAL = 4.182792 EV
ALPHA SOMO LUMO (EV) = -4.183 0.126
BETA SOMO LUMO (EV) = -4.262 0.205
MOLECULAR WEIGHT = 2134.5192
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.13 GPa
Tv( 74) Pressure: -0.02 GPa
Tv( 75) Pressure: 0.08 GPa
SCF CALCULATIONS = 31
WALL-CLOCK TIME = 43 MINUTES AND 5.688 SECONDS
COMPUTATION TIME = 42 MINUTES AND 25.860 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,3) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium(ii) difluoride (VF2)
V 0.48114984 +1 -0.56037522 +1 -0.96448464 +1
V 2.54811264 +1 -3.18456448 +1 -0.52508748 +1
F 2.25030676 +1 -1.57363897 +1 0.78395398 +1
F 0.37624329 +1 -2.47425787 +1 -0.05631702 +1
F 1.07747381 +1 -2.40152309 +1 -2.00338440 +1
F -0.82509310 +1 1.20400194 +1 -0.39115322 +1
V 3.82661982 +1 -2.29571921 +1 2.47547422 +1
V 5.85265520 +1 -4.91021244 +1 3.13674296 +1
F 5.64942289 +1 -2.85467668 +1 3.10460110 +1
F 2.33266281 +1 -3.01298554 +1 3.56689317 +1
F 2.38585083 +1 -3.55493333 +1 1.45148176 +1
F 2.32796683 +1 -0.94432730 +1 2.97285915 +1
V 2.48938734 +1 -1.29359290 +1 -3.24037235 +1
V 4.64821036 +1 -4.16572884 +1 -2.53845793 +1
F 4.05332054 +1 -2.13926967 +1 -1.58360932 +1
F 2.74571261 +1 -3.29594782 +1 -2.82216475 +1
F 2.14607668 +1 -3.61112785 +1 -4.90737366 +1
F 0.62444970 +1 -0.20264001 +1 -5.17898139 +1
V 6.07556369 +1 -3.06809682 +1 0.45902690 +1
V 7.80037890 +1 -5.75513067 +1 0.77544702 +1
F 8.04718377 +1 -3.85147017 +1 0.04497132 +1
F 4.58679438 +1 -3.99880807 +1 1.62329568 +1
F 4.42445011 +1 -4.03397014 +1 -0.43288297 +1
F 4.35776312 +1 -2.00506032 +1 0.50056843 +1
V 1.73705798 +1 2.72086931 +1 -0.46217076 +1
V 3.78176823 +1 -0.15212151 +1 -0.02225463 +1
F 3.55554860 +1 1.82956582 +1 -0.62300296 +1
F 1.96110352 +1 0.65901561 +1 0.20728698 +1
F 0.85047535 +1 1.30665826 +1 -1.63852854 +1
F -0.23399033 +1 3.38854907 +1 -0.37523978 +1
V 5.25115673 +1 1.07951439 +1 3.02949417 +1
V 7.18062401 +1 -1.64792369 +1 3.53710248 +1
F 6.59263381 +1 0.50912322 +1 4.57624643 +1
F 3.88155999 +1 0.10134249 +1 4.37806314 +1
F 4.46352841 +1 -0.40949808 +1 2.03887045 +1
F 3.54167333 +1 1.56834596 +1 2.03033285 +1
V 3.80078682 +1 1.94742506 +1 -2.73702639 +1
V 5.71170547 +1 -0.96519494 +1 -2.26526398 +1
F 5.47645102 +1 1.23959591 +1 -1.65378693 +1
F 2.86301552 +1 0.29154706 +1 -1.85429312 +1
F 4.52967401 +1 0.21719504 +1 -3.35251845 +1
F 1.97345961 +1 2.74394387 +1 -2.79161183 +1
V 7.26218086 +1 0.23887915 +1 0.74605944 +1
V 9.02011757 +1 -2.42395198 +1 1.22934512 +1
F 8.63667377 +1 -0.30976990 +1 2.09254967 +1
F 6.43405903 +1 -1.45689881 +1 1.60586562 +1
F 5.79679998 +1 -0.43142859 +1 -0.32598495 +1
F 5.43088637 +1 1.49855214 +1 0.85206834 +1
V 3.30385765 +1 5.74790109 +1 -0.82522074 +1
V 5.16638368 +1 3.11532420 +1 -0.05046613 +1
F 5.28261227 +1 4.98797753 +1 -0.71447616 +1
F 1.44282852 +1 4.36326140 +1 0.64460156 +1
F 1.77497161 +1 4.53100879 +1 -1.53714722 +1
F 1.60985951 +1 6.53157599 +1 -2.02655879 +1
V 6.70510524 +1 4.06443503 +1 2.65270831 +1
V 8.45740243 +1 1.30626728 +1 3.59130935 +1
F 8.65248649 +1 3.07891053 +1 2.91837026 +1
F 6.54127849 +1 2.50125039 +1 3.98648501 +1
F 7.11936889 +1 1.85450381 +1 2.07825887 +1
F 4.95903200 +1 4.65918159 +1 1.56805795 +1
V 5.36811792 +1 4.96907898 +1 -2.97730705 +1
V 7.15168377 +1 2.13271484 +1 -2.33243046 +1
F 7.04848948 +1 3.94465989 +1 -3.39933218 +1
F 3.81420660 +1 3.84351487 +1 -1.71028428 +1
F 3.63571158 +1 3.90933447 +1 -3.77163616 +1
F 3.64753551 +1 5.99642221 +1 -2.77334158 +1
V 8.60565997 +1 3.31991440 +1 0.39965711 +1
V 10.69894113 +1 0.48861940 +1 1.45947596 +1
F 10.99538379 +1 2.33263464 +1 2.35388035 +1
F 9.05041161 +1 1.59585172 +1 1.26058491 +1
F 8.25006070 +1 1.25628644 +1 -0.79300022 +1
F 7.29610163 +1 4.41172924 +1 -1.36686075 +1
Tv 6.75777123 +1 -3.28002333 +1 7.19381268 +1
Tv 3.94880891 +1 -1.71292484 +1 -4.52882809 +1
Tv 4.30012949 +1 9.38853343 +1 0.25559216 +1