Facing convergence issue with CDFT geometry optimization

Questions
#1

Hi, I am performing a geometry optimization using the CDFT approach, but the SCF is failing to converge. I have already increased the maximum number of SCF cycles, but it did not resolve the issue. Here I am sharing the input file:
$molecule
0 1
H 3.16448000 2.15377000 -0.15950000
C 3.67121000 1.19825000 -0.08353000
C 2.90948000 0.00000000 0.00000000
C 3.67121000 -1.19825000 0.08353000
H 3.16448000 -2.15377000 0.15950000
C 5.05577000 -1.19349000 0.08271000
H 5.58532000 -2.14066000 0.15117000
C 5.77640000 0.00000000 0.00000000
H 6.86140000 0.00000000 0.00000000
C 5.05577000 1.19349000 -0.08271000
H 5.58532000 2.14066000 -0.15117000
C 1.46255000 0.00000000 0.00000000
C 0.68551000 -1.20011000 0.00096000
C -0.68551000 -1.20011000 -0.00096000
C -1.46255000 -0.00000000 0.00000000
C -0.68551000 1.20011000 0.00096000
C 0.68551000 1.20011000 -0.00096000
C -2.90948000 -0.00000000 0.00000000
C -3.67121000 -1.19825000 -0.08353000
C -5.05577000 -1.19349000 -0.08271000
C -5.77640000 -0.00000000 0.00000000
C -5.05577000 1.19349000 0.08271000
C -3.67121000 1.19825000 0.08353000
H 1.18512000 -2.16375000 -0.00451000
H -1.18512000 -2.16375000 0.00451000
H -1.18512000 2.16375000 -0.00451000
H 1.18512000 2.16375000 0.00451000
H -3.16448000 -2.15377000 -0.15950000
H -5.58532000 -2.14066000 -0.15117000
H -6.86140000 -0.00000000 0.00000000
H -5.58532000 2.14066000 0.15117000
H -3.16448000 2.15377000 0.15950000
N -0.00171900 -0.00297200 3.43517500
C -1.43021400 -0.25815800 3.42412900
C -1.90959700 -0.91639900 4.72182800
C 0.49049800 1.36208300 3.42114100
C 0.15721100 2.10942700 4.71641500
C 0.93406700 -1.11227700 3.42837900
C 1.75956700 -1.18236500 4.71646500
H -1.61805800 -0.92629300 2.57592200
H -1.94150900 0.68806900 3.24915400
H -1.42562600 -1.88045700 4.88799700
H -2.98462200 -1.08351300 4.63331900
H -1.72474500 -0.26849100 5.58010500
H 0.00614000 1.85631300 2.57122100
H 1.56560500 1.33243200 3.24642500
H -0.91977800 2.15959500 4.88530600
H 0.53812600 3.12772800 4.62122800
H 0.63388200 1.63495700 5.57562700
H 1.59611300 -0.95039000 2.56986100
H 0.36835600 -2.02991900 3.27043500
H 2.35388000 -0.27909700 4.86473500
H 2.44078800 -2.03046500 4.62840700
H 1.11708400 -1.33672600 5.58481000
$end

$rem
JOB_TYPE Optimization
METHOD wB97X-D
BASIS 6-31G(d,p)
SCF_CONVERGENCE 8
SCF_MAX_CYCLES 500
GEOM_OPT_MAX_CYCLES 200
UNRESTRICTED TRUE
SYMMETRY FALSE
SYM_IGNORE TRUE
GUI 2
CDFT TRUE
CDFT_PRINT TRUE
CDFT_BECKE_POP TRUE
BECKE_SHIFT UNSHIFTED
SOLVENT_METHOD PCM
$end

$pcm
THEORY CPCM
heavypoints 590
method swig
radii bondi
solver inversion
$end

$solvent
DIELECTRIC 37.5
OPTICALDIELECTRIC 1.8068
$end

$cdft
2
1 1 32
-1 33 54
$end

@@@

$molecule
read
$end

$rem
JOB_TYPE Freq
METHOD wB97X-D
BASIS 6-31G(d,p)
SCF_CONVERGENCE 8
VIBMAN_PRINT 4
UNRESTRICTED TRUE
SYMMETRY FALSE
SYM_IGNORE TRUE
SOLVENT_METHOD PCM
CDFT TRUE
CDFT_PRINT TRUE
CDFT_BECKE_POP TRUE
BECKE_SHIFT UNSHIFTED
MEM_TOTAL 248000
MEM_STATIC 4000
$end

$pcm
THEORY CPCM
heavypoints 590
method swig
radii bondi
solver inversion
$end

$solvent
DIELECTRIC 37.5
OPTICALDIELECTRIC 1.8068
$end

$cdft
2
1 1 32
-1 33 54
$end

#2

There is no guarantee that it needs to converge, you may need to try different choices for SCF_ALGORITHM. In addition, I have found that CDFT can be more sensitive to the choice of grid than is the underlying DFT functional (because the constraints are defined on the grid), so in cases of trouble I usually recommend setting XC_GRID = 000099000590 for EML(99,590).

Unrelated to this, but as a side note: Using 590 PCM points per atom is probably much more than is needed for geometry optimization. I would use the defaults for the cavity surface discretization.