Hello. I’m trying to proceed the geometry optimizations using TD-M06-2X.

However, the calculations look strange compared to the results of other functionals. My rem section is like below.

```
$rem
JOBTYPE = OPTIMIZATION
EXCHANGE = M062X
BASIS = 6-31G*
GEOM_OPT_MAX_CYCLES = 999
GEOM_OPT_DMAX = 300
GEOM_OPT_TOL_GRADIENT = 150
GEOM_OPT_TOL_DISPLACEMENT = 600
GEOM_OPT_TOL_ENERGY = 50
SCF_CONVERGENCE = 8
SCF_MAX_CYCLES = 1204
SCF_ALGORITHM = DIIS
DFT_D = EMPIRICAL_GRIMME
MEM_TOTAL = 48000
MEM_STATIC = 8000
THRESH = 14
CIS_STATE_DERIV = 1
CIS_N_ROOTS = 3
CIS_SINGLETS = TRUE
CIS_TRIPLETS = FALSE
$end
$empirical_dispersion
s6 1.00
$end
```

1st, the warning messages occur before starting the calculations.

```
NAlpha2: 526
NElect 526
Mult 1
!!********************************************.
!!******************Warning*******************.
!!Desired Analytical derivatives not available.
!!Finite difference job might take a long time.
!!********************************************.
!!********************************************.
1-order derivative to be evaluated numerically with energy values
Checking the input file for inconsistencies... ...done.
Using s6 = 1.000000
```

2nd. The evaluations of gradient, displacement, and energy change are omitted. Also, the geometries are seldom updated for each steps.

Before, the optimizations of S0 state using M06-2X-D containing dispersion option showed strange results. So I’m not sure the performance of M06-2X functional. What do you think of?