The error is
...
Entering Davidson iterations
Unrestricted
Iter NTrls NConv DeltaV DeltaE Time
---- ------ ------ --------- --------- ---------
1 10 0 0.15E+00 0.10+100 104.5
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tddft_diagon: negative excitation energy 0
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current input line :
31: task tddft energy
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This type of error is most commonly associated with calculations not reaching convergence criteria,
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and the input is
echo
memory total 14000 stack 6500 heap 500 global 7000 mb
charge 0
geometry
Sc 0.00000000 0.00000000 0.00000000
end
basis spherical
Sc library aug-cc-pvdz
end
scf
rohf
end
dft
xc pbe0
mult 2
iterations 500
end
tddft
rPA
nroots 10
end
task tddft energy,
|