It seems that the projection from a small basis to a large basis with linear dependencies is creating some problems. I don't know why you have to do the projection because either the cc-pVDZ or aug-cc-pVDZ converge in 9 iterations starting from a default atomic guess, using the input below.
Bert
start phenanthrene
geometry
C 0.00000000 2.84859800 0.88680600
C 0.00000000 3.57955900 -0.29438700
C 0.00000000 2.89936800 -1.53469700
C 0.00000000 1.50842000 -1.57667000
C 0.00000000 0.73043500 -0.38774400
C 0.00000000 1.42795200 0.87014000
C 0.00000000 -0.73043500 -0.38774400
C 0.00000000 -1.42795200 0.87014000
C 0.00000000 -0.68487000 2.10145900
C 0.00000000 0.68487000 2.10145900
C 0.00000000 -1.50842000 -1.57667000
C 0.00000000 -2.89936800 -1.53469700
C 0.00000000 -3.57955900 -0.29438700
C 0.00000000 -2.84859800 0.88680600
H 0.00000000 3.35683000 1.85437700
H 0.00000000 4.67108900 -0.26819800
H 0.00000000 -1.24321500 3.04075300
H 0.00000000 1.24321500 3.04075300
H 0.00000000 -1.01691100 -2.54926800
H 0.00000000 -3.46767400 -2.46710500
H 0.00000000 -4.67108900 -0.26819800
H 0.00000000 -3.35683000 1.85437700
H 0.00000000 3.46767400 -2.46710500
H 0.00000000 1.01691100 -2.54926800
symmetry c2v
end
basis "small" spherical
H library cc-pVDZ
C library cc-pVDZ
end
basis "large" spherical
H library aug-cc-pVDZ
C library aug-cc-pVDZ
end
set "ao basis" small
dft
xc becke88 1.0 lyp 1.0
tolerances tight
direct
iterations 100
end
task dft energy
set "ao basis" large
dft
xc becke88 1.0 lyp 1.0
tolerances tight
direct
iterations 100
end
task dft energy
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