Please try this input file to get a converged DFT solution
start molecule
title "solvation"
charge 0
geometry units angstroms autosym 0.2
C -2.16792895 -0.76286432 -0.03368798
C -0.84576223 -0.82921793 -0.05399091
H -2.67099034 0.18265039 0.04473144
H -2.77136442 -1.65109566 -0.09507467
C -0.09318252 0.46372095 0.03650672
C -0.06766891 -2.11581233 -0.16170888
H -0.74672312 -2.95798497 -0.21903223
H 0.58193686 -2.25345048 0.69603582
H 0.56243634 -2.11910020 -1.04469127
O -0.59478922 1.54163458 0.12791735
O 1.21721017 0.28045421 0.00407983
C 2.03870872 1.43317391 0.08584505
H 3.05456309 1.07076390 0.04463603
H 1.86053152 1.95677305 1.01453598
H 1.83930801 2.09756937 -0.74320229
end
basis spherical
* library 6-311G**
end
cosmo
dielec 6.533
end
dft
xc b3lyp
mult 1
direct
smear
convergence ncydp 0 damp 45 dampon 1d99 dampoff 1d-4
end
set quickguess t
task dft optimize
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