Hi, I am trying to calculate the vibrational frequencies of the excited state of a molecule following geometry optimisation and it has been running for more than a week without any frequency output so far in the output file. I see a warning
!!.
!!Warning*.
!!Desired Analytical derivatives not available.
!!Finite difference job might take a long time.
!!.
!!********************************************.
at the beginning of the output file and do not understand what’s wrong.
Here’s my input file.
$molecule
read
$end
$rem
JOBTYPE freq
METHOD wb97xD
BASIS 6-311G*
CIS_STATE_DERIV 1
CIS_N_ROOTS 5
CIS_SINGLETS true !False for triplet optimization
CIS_TRIPLETS false !True for triplet optimization
MEM_TOTAL 4000
MEM_STATIC 100
MAX_SCF_CYCLES 200
MAX_CIS_CYCLES 200
$end
Please help!