SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 07:08:07 2021
No. of days remaining = 364
Empirical Formula: V54 = 54 atoms
UHF MS=27 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium (V) (ICSD 171003) bcc
h=0 hr=element
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 90.02457 KCAL/MOL = 376.66282 KJ/MOL
H.o.F. per unit cell = 1.66712 KCAL, for 54 unit cells, unit cell = V1
TOTAL ENERGY = -6756.12927 EV
ELECTRONIC ENERGY = -30577907.24880 EV
CORE-CORE REPULSION = 30571151.11953 EV
VOLUME OF UNIT CELL = 28.053 CUBIC ANGSTROMS
DENSITY = 6.031 GRAMS/CC
A = 3.023 ANGSTROMS
B = 3.069 ANGSTROMS
C = 3.024 ANGSTROMS
ALPHA = 90.076 DEGREES
BETA = 90.045 DEGREES
GAMMA = 90.025 DEGREES
VOLUME OF CLUSTER = 757.44321 ANGSTROMS**3 = 456.143 CM**3/MOLE
GRADIENT NORM = 28.04992 = 3.81711 PER ATOM
(SZ) = 27.000000
(S**2) = 756.693398
NO. OF ALPHA ELECTRONS = 162
NO. OF BETA ELECTRONS = 108
IONIZATION POTENTIAL = 4.745473 EV
ALPHA SOMO LUMO (EV) = -4.745 -0.100
BETA SOMO LUMO (EV) = -5.160 -1.320
MOLECULAR WEIGHT = 2750.8410
Pressure required to constrain translation vectors
Tv( 55) Pressure: 1.60 GPa
Tv( 56) Pressure: -0.15 GPa
Tv( 57) Pressure: -0.40 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 1 HOUR 1 MINUTE AND 58.190 SECONDS
COMPUTATION TIME = 1 HOUR 0 MINUTE AND 55.817 SECONDS
FINAL GEOMETRY OBTAINED
UHF MS=27 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Vanadium (V) (ICSD 171003) bcc
h=0 hr=element
V -0.01237159 +1 0.03815011 +1 0.00509090 +1
V -2.63919967 +1 0.05463152 +1 0.03207178 +1
V 1.72944487 +1 2.48388435 +1 0.02620687 +1
V -0.89287777 +1 2.50057987 +1 0.03653026 +1
V 3.49099433 +1 4.93199212 +1 0.02150369 +1
V 0.85085206 +1 4.94746886 +1 0.04268880 +1
V 1.77108559 +1 -1.24435682 +1 -2.17156921 +1
V -0.85728167 +1 -1.22340064 +1 -2.15419929 +1
V 3.51176294 +1 1.22881750 +1 -2.15412354 +1
V 0.87934229 +1 1.25191861 +1 -2.14067350 +1
V 5.26836102 +1 3.70356124 +1 -2.14596811 +1
V 2.63013366 +1 3.71077989 +1 -2.12952230 +1
V 3.53104705 +1 -2.46679820 +1 -4.33213797 +1
V 0.90900562 +1 -2.46884619 +1 -4.32311186 +1
V 5.27614660 +1 -0.03929133 +1 -4.33737876 +1
V 2.65818603 +1 -0.02030122 +1 -4.32545354 +1
V 7.01505437 +1 2.45847089 +1 -4.32583909 +1
V 4.39313303 +1 2.45991053 +1 -4.30941852 +1
V 1.74157326 +1 -1.21703600 +1 2.14883924 +1
V -0.91034119 +1 -1.20020372 +1 2.15594926 +1
V 3.47291180 +1 1.22703954 +1 2.14399053 +1
V 0.83512331 +1 1.25085941 +1 2.15624744 +1
V 5.22583095 +1 3.72061716 +1 2.16077371 +1
V 2.58905714 +1 3.72539872 +1 2.17166255 +1
V 3.50809808 +1 -2.44933450 +1 -0.02387132 +1
V 0.87502012 +1 -2.44232692 +1 -0.01437512 +1
V 5.24816906 +1 -0.00994705 +1 -0.01087340 +1
V 2.62896413 +1 0.01179371 +1 -0.01317544 +1
V 6.98060074 +1 2.43786723 +1 -0.02050916 +1
V 4.36271755 +1 2.44877729 +1 -0.00326296 +1
V 5.26919421 +1 -3.72996112 +1 -2.19704005 +1
V 2.63668889 +1 -3.70954040 +1 -2.19579271 +1
V 7.00723482 +1 -1.25021640 +1 -2.18465925 +1
V 4.39372469 +1 -1.22930092 +1 -2.17042456 +1
V 8.76413149 +1 1.19522896 +1 -2.17725083 +1
V 6.12094146 +1 1.21324907 +1 -2.16510576 +1
V 3.47889948 +1 -2.44971749 +1 4.29101018 +1
V 0.84777255 +1 -2.44699614 +1 4.30644316 +1
V 5.20414300 +1 0.00049549 +1 4.29337490 +1
V 2.58592106 +1 0.02497072 +1 4.31175937 +1
V 6.95416331 +1 2.46432108 +1 4.29032868 +1
V 4.32237343 +1 2.46761859 +1 4.29930157 +1
V 5.24530890 +1 -3.72040723 +1 2.10060086 +1
V 2.61179455 +1 -3.69788265 +1 2.11431870 +1
V 6.98251860 +1 -1.24916538 +1 2.11261643 +1
V 4.35926707 +1 -1.22813793 +1 2.12527239 +1
V 8.73550421 +1 1.21153282 +1 2.11585041 +1
V 6.08746807 +1 1.23327225 +1 2.12662082 +1
V 7.01424570 +1 -4.95971621 +1 -0.05081648 +1
V 4.38145663 +1 -4.93840022 +1 -0.04037052 +1
V 8.75114654 +1 -2.51616561 +1 -0.06013628 +1
V 6.12148223 +1 -2.48029783 +1 -0.05001195 +1
V 10.49680715 +1 -0.04086940 +1 -0.03429821 +1
V 7.85394456 +1 -0.02958666 +1 -0.02741233 +1
Tv 5.24776278 +1 7.39698077 +1 0.02052897 +1
Tv 5.31126529 +1 -3.75491298 +1 -6.51553954 +1
Tv 5.21652620 +1 -3.72737833 +1 6.41746009 +1