SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 12:43:01 2021
No. of days remaining = 364
Empirical Formula: F48 Co24 = 72 atoms
MS=36 UHF MERS=(3,2,2) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt(ii) difluoride (CoF2) (ICSD 73460)
h=-165.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2628.53505 KCAL/MOL = -10997.79067 KJ/MOL
H.o.F. per unit cell = -109.52229 KCAL, for 24 unit cells, unit cell = F2 Co1
TOTAL ENERGY = -32028.71418 EV
ELECTRONIC ENERGY = -104480692.40446 EV
CORE-CORE REPULSION = 104448663.69028 EV
VOLUME OF UNIT CELL = 80.929 CUBIC ANGSTROMS
DENSITY = 3.978 GRAMS/CC
A = 3.177 ANGSTROMS
B = 4.984 ANGSTROMS
C = 5.113 ANGSTROMS
ALPHA = 90.737 DEGREES
BETA = 89.943 DEGREES
GAMMA = 89.094 DEGREES
VOLUME OF CLUSTER = 971.14755 ANGSTROMS**3 = 584.838 CM**3/MOLE
GRADIENT NORM = 4.68953 = 0.55267 PER ATOM
(SZ) = 36.000000
(S**2) = 1334.102603
NO. OF ALPHA ELECTRONS = 312
NO. OF BETA ELECTRONS = 240
IONIZATION POTENTIAL = 5.561707 EV
ALPHA SOMO LUMO (EV) = -5.562 1.037
BETA SOMO LUMO (EV) = -6.555 -0.606
MOLECULAR WEIGHT = 2326.3200
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.03 GPa
Tv( 74) Pressure: 0.03 GPa
Tv( 75) Pressure: -0.03 GPa
SCF CALCULATIONS = 80
WALL-CLOCK TIME = 1 HOUR 17 MINUTES AND 7.277 SECONDS
COMPUTATION TIME = 1 HOUR 16 MINUTES AND 36.892 SECONDS
FINAL GEOMETRY OBTAINED
MS=36 UHF MERS=(3,2,2) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt(ii) difluoride (CoF2) (ICSD 73460)
h=-165.4 hr=crc
F -1.38426734 +1 -1.12747122 +1 -0.60525913 +1
F -2.97649792 +1 -0.68234687 +1 1.20228668 +1
F -0.97945596 +1 -3.43217176 +1 -0.42529865 +1
F -1.98148262 +1 -2.18530424 +1 2.82091309 +1
Co -1.90740130 +1 -2.23252987 +1 0.92093458 +1
Co -0.58220238 +1 -0.49976941 +1 -2.14921225 +1
F 1.36545326 +1 2.25173138 +1 2.93259135 +1
F -0.79258452 +1 1.30173992 +1 3.54320651 +1
F 0.94260764 +1 -0.10128116 +1 3.20101514 +1
F 0.31522630 +1 0.20408866 +1 5.66334244 +1
Co 1.02367795 +1 1.24453163 +1 4.34011264 +1
Co 0.92975642 +1 2.22520129 +1 0.11209901 +1
F 3.34188051 +1 3.90262558 +1 2.88920174 +1
F 1.93914899 +1 2.39030410 +1 5.45115409 +1
F 2.52360679 +1 0.36460842 +1 4.99977342 +1
F 0.64359832 +1 1.79682621 +1 7.03950206 +1
Co 2.91628745 +1 0.92149804 +1 6.84204735 +1
Co 2.51017136 +1 3.05337535 +1 1.28088514 +1
F -2.25107496 +1 5.11981294 +1 -3.96518511 +1
F -3.90922622 +1 3.46334518 +1 -2.53224944 +1
F -2.07168756 +1 0.67010821 +1 -2.21292497 +1
F -3.09647926 +1 1.93397005 +1 2.30355506 +1
Co -2.15716284 +1 3.36038188 +1 -1.73315133 +1
Co -1.61862739 +1 3.50315787 +1 -5.52011044 +1
F 1.44017743 +1 5.47832943 +1 0.42710691 +1
F -1.57702336 +1 5.01216645 +1 0.64021872 +1
F -0.68755545 +1 3.40267786 +1 -0.66108073 +1
F -1.04520446 +1 3.40907026 +1 2.31463640 +1
Co 0.15765829 +1 4.26838344 +1 0.93460745 +1
Co -0.51880360 +1 6.33411977 +1 -3.64669962 +1
F 2.50736988 +1 7.85425598 +1 2.07776540 +1
F -0.30741306 +1 7.68317748 +1 2.43394341 +1
F 0.53728113 +1 5.37799931 +1 2.48789016 +1
F 1.16221671 +1 6.53374593 +1 5.16883875 +1
Co 1.31791590 +1 6.91857269 +1 3.27125806 +1
Co 2.39022422 +1 7.23371439 +1 -0.24515963 +1
F 3.52810366 +1 -1.49133875 +1 -2.58936358 +1
F 0.82779065 +1 -1.60809956 +1 -1.75905490 +1
F 3.56008532 +1 -3.87377874 +1 -2.38944321 +1
F 1.64903809 +1 -3.16450158 +1 0.31240833 +1
Co 2.59009904 +1 -2.56134172 +1 -1.27682772 +1
Co 4.04827171 +1 -1.20989356 +1 -4.37547143 +1
F 5.46977528 +1 -0.11038469 +1 -0.68558649 +1
F 2.74901601 +1 -1.16442020 +1 0.12212399 +1
F 4.30377474 +1 -2.42107109 +1 -0.37046685 +1
F 3.46286777 +1 -1.31549502 +1 2.33324372 +1
Co 4.55500492 +1 -1.04326172 +1 0.88120195 +1
Co 6.37269174 +1 0.72769739 +1 -1.96201398 +1
F 8.19226630 +1 2.64191437 +1 1.39303859 +1
F 5.40827428 +1 0.32782672 +1 1.77621040 +1
F 6.40864517 +1 -1.58967700 +1 1.28029286 +1
F 6.49945362 +1 1.46797064 +1 4.17355060 +1
Co 7.27851981 +1 0.87385925 +1 2.20341895 +1
Co 7.90964279 +1 1.19793375 +1 -0.34837733 +1
F 3.35793497 +1 2.81291181 +1 -6.54791569 +1
F -0.24744493 +1 2.40116593 +1 -5.40947869 +1
F 2.76203421 +1 0.17413352 +1 -4.80576749 +1
F 0.07439420 +1 0.78224510 +1 -1.07572284 +1
Co 1.82904929 +1 2.54783851 +1 -4.02618290 +1
Co 2.89608247 +1 2.83194886 +1 -8.33588367 +1
F 5.38367673 +1 4.86568439 +1 -2.53391219 +1
F 3.09922302 +1 3.21492810 +1 -0.75242790 +1
F 5.37665385 +1 2.22325318 +1 -1.73428597 +1
F 4.34664944 +1 3.70981530 +1 0.91041760 +1
Co 4.72532087 +1 4.02401720 +1 -0.91021709 +1
Co 5.22320622 +1 2.84100080 +1 -6.06144120 +1
F 6.63328087 +1 7.03344647 +1 -1.82567732 +1
F 4.63987526 +1 5.85032892 +1 -0.28875073 +1
F 6.42316611 +1 4.83176365 +1 -0.48382879 +1
F 5.41512368 +1 5.55044668 +1 2.26571554 +1
Co 6.33112786 +1 6.41453467 +1 0.53077634 +1
Co 6.16877626 +1 6.29855411 +1 -3.51324633 +1
Tv 5.14925277 +1 5.45679094 +1 5.87710673 +1
Tv -1.97430515 +1 8.06955599 +1 -5.50704010 +1
Tv 8.37311952 +1 -1.90323267 +1 -5.55257717 +1