$molecule
1 1
C -0.0093172806 0.3718059845 -4.8079557602
C -0.0027666707 0.9659090331 -3.5411149445
C -0.0047883477 0.2062800956 -2.3440744790
C -0.0136284317 -1.1968809730 -2.4373192321
C -0.0201651791 -1.7915081877 -3.6918178503
C -0.0181253443 -1.0150385214 -4.8663620729
C 0.0031431555 1.1626412677 -1.2523256834
C 0.0095850866 2.4156387154 -1.8510796719
N 0.0061610967 2.3111082520 -3.2009889191
C 0.0038723252 1.0009758022 0.1746685709
C -0.0014283026 -0.1608972809 0.8763219145
C -0.0013185389 -0.2464284293 2.3228065241
C 0.0016799716 0.8717473528 3.1884709445
C 0.0013589554 0.6979288613 4.5492408686
C -0.0047541590 -1.5135047735 2.9426557471
C -0.0049040047 -1.6290644262 4.3130438758
N -0.0018763924 -0.5364840665 5.1052219881
C -0.0021533684 -0.6627590651 6.5690196494
H -0.0077738595 0.9687164295 -5.7208288520
H -0.0153543015 -1.8232954166 -1.5456353805
H -0.0270597408 -2.8802928159 -3.7698901865
H -0.0234048897 -1.5104680489 -5.8388160309
H 0.0091708414 1.9480620450 0.7239230970
H -0.0060235795 -1.1182748145 0.3554177552
H 0.0040837615 1.8916507985 2.8082786806
H 0.0036305372 1.5363610796 5.2445622680
H -0.0071880256 -2.4240988541 2.3438477779
H -0.0074227189 -2.5939730435 4.8176840584
H -0.0039993166 -1.7244529350 6.8332598031
H -0.8998455348 -0.1776425000 6.9706486253
H 0.8971935336 -0.1807541828 6.9706851716
H 0.0163216343 3.3935844141 -1.3728347160
C 0.0114331585 3.4405013272 -4.1154145556
H 0.0014432623 3.0741433028 -5.1470451685
H 0.9147196052 4.0466781438 -3.9637214789
H -0.8780705383 4.0638023298 -3.9523296379
$end
$rem
job_type freq
exchange wB97X-D
basis aug-cc-PVTZ
cis_n_roots 3
cis_singlets true
cis_triplets false
cis_state_deriv 1
solvent_method PCM
scf_convergence 8
thresh 14
mem_total 100000
$end
$pcm
Theory CPCM
Method SWIG
Solver Inversion
printlevel 2
HeavyPoints 194
HPoints 194
Radii Bondi
vdwScale 1.2
$end
$solvent
Dielectric 47.00 !DMSO
$end
This is my input file, I am trying to do a frequency calculation at TDDFT level with pcm model.
I am getting in fatal error message in the output as
Calculating MO derivatives via CPSCF
Computing fast CPCM-SWIG hessian.
Q-Chem fatal error occurred in module libmdc/newfileman.C, line 348:
FileMan error: Could not open file FILE_SYMMETRY
Path: /scratch/harsh/qchem6398/46.0
Please submit a crash report at Q-Chem Crash Reporter
Can anyone help to how to fix this ?