Optimization did not converge

Questions
#1

I am new to qchem. i am trying to optimize structure by applying constarins on spins. After two optimization cycle, getting error:

    OPTIMIZATION CYCLE:     3

         End of BFGS Algorithm

    **Error within run_minimization with minimization method:2

Q-Chem error occurred in module libopt3/qchem/opt3_main.C, line 618:

Error
** OPTIMIZATION DID NOT CONVERGE **

#2

Could you please post the input file (sans the structure if confidential) using the preformatted text option (</>)?

#3

$comment
file generated by fch2qchem utility of MOKIT
$end

$molecule
read mol.inp
$end

$rem
Jobtype opt
IQMOL_FCHK true
METHOD wb97x
Basis gen
ecp gen
SCF_GUESS read
MAX_SCF_CYCLES 500
thresh 12
scf_convergence 8
GEOM_OPT_MAX_CYCLES 200
unrestricted true
SYM_IGNORE true
cdft true
cdft_postdiis true
cdft_prediis true
cdft_thresh 8
cdft_becke_pop true
purecart 1111
$end

$cdft
3.0
1 1 60 s
-1.0
1 61 91 s
$end

#4

We may need the complete input to diagnose this, or at least more of the end of the output. You could try GEOM_OPT_DRIVER = OPTIMIZE, which will use Q-Chem’s old optimizer instead.