OPE Spectra with solvent

I was trying to get OPE Spectra with qchem but I was getting 18 imaginary frequencies.

Here is the input file

$molecule
1 1
N 0.0030000 -0.4538168 5.3275901
C 0.0050000 -0.8683321 6.7185254
C 0.0060000 0.9423198 4.9990157
C 0.0030000 1.3468576 3.7183093
C 0.0050000 -1.3531307 4.3905089
C 0.0060000 -0.9640787 2.9595389
C 0.0030000 0.3448267 2.6213124
C 0.0060000 0.8489071 1.2142994
C 0.0040000 0.0676070 0.1126166
C 0.0060000 0.5816020 -1.2919231
C 0.0040000 1.9637478 -1.6164090
C 0.0060000 2.3945228 -2.9581961
C 0.0030000 1.4678598 -4.0092952
C 0.0050000 -0.3175238 -2.3761783
C 0.0030000 0.1094532 -3.6860188
C 0.0050000 -1.7023527 -2.4069170
C 0.0030000 -2.0560671 -3.7479458
N 0.0050000 -0.9499319 -4.5247216
C 0.0030000 -0.9617744 -5.9863748
H 0.0060000 0.0062714 7.4040159
H 0.9038453 -1.4755455 6.9328680
H -0.9038453 -1.4755455 6.9328680
H 0.0050000 1.6914513 5.7858518
H 0.0030000 2.4092687 3.4926587
H 0.0050000 -2.4121400 4.6383021
H 0.0030000 -1.7585390 2.2258353
H 0.0050000 1.9245591 1.1092769
H 0.0030000 -1.0043890 0.2324817
H 0.0050000 2.7287911 -0.8567319
H 0.0030000 3.4539175 -3.1805226
H 0.0050000 1.8162583 -5.0319255
H 0.0030000 -2.3873255 -1.5706079
H 0.0040000 -3.0692692 -4.1293500
H 0.0050000 0.0626798 -6.4062119
H -0.9032824 -1.4912462 -6.3533448
H 0.9032824 -1.4912462 -6.3533448
$end

$rem
job_type opt
method wB97X-D
basis aug-cc-pVDZ
cis_state_deriv 1
cis_triplets false
cis_n_roots 4
sym_ignore true
solvent_method PCM
save_vibronic_params true
$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

@@@

$molecule
1 1
N 0.0000000 -0.4538168 5.3275901
C 0.0000000 -0.8683321 6.7185254
C 0.0000000 0.9423198 4.9990157
C 0.0000000 1.3468576 3.7183093
C 0.0000000 -1.3531307 4.3905089
C 0.0000000 -0.9640787 2.9595389
C 0.0000000 0.3448267 2.6213124
C 0.0000000 0.8489071 1.2142994
C 0.0000000 0.0676070 0.1126166
C 0.0000000 0.5816020 -1.2919231
C 0.0000000 1.9637478 -1.6164090
C 0.0000000 2.3945228 -2.9581961
C 0.0000000 1.4678598 -4.0092952
C 0.0000000 -0.3175238 -2.3761783
C 0.0000000 0.1094532 -3.6860188
C 0.0000000 -1.7023527 -2.4069170
C 0.0000000 -2.0560671 -3.7479458
N 0.0000000 -0.9499319 -4.5247216
C 0.0000000 -0.9617744 -5.9863748
H 0.0500000 0.0762714 7.4440159
H 0.9958453 -1.4555455 6.9528680
H -0.9958453 -1.4555455 6.9528680
H 0.0000000 1.6914513 5.7858518
H 0.0000000 2.4092687 3.4926587
H 0.0000000 -2.4121400 4.6383021
H 0.0000000 -1.7585390 2.2258353
H 0.0000000 1.9245591 1.1092769
H 0.0000000 -1.0043890 0.2324817
H 0.0000000 2.7287911 -0.8567319
H 0.0000000 3.4539175 -3.1805226
H 0.0000000 1.8162583 -5.0319255
H 0.0000000 -2.3873255 -1.5706079
H 0.0000000 -3.0692692 -4.1293500
H 0.0600000 0.0826798 -6.4662119
H -0.9542824 -1.4512462 -6.3833448
H 0.9542824 -1.4512462 -6.3833448
$end

$rem
job_type opt
method wB97X-D
basis aug-cc-pVDZ
sym_ignore true
solvent_method PCM
$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

@@@

$molecule
read
$end

$rem
job_type freq
method wB97X-D
basis aug-cc-pVDZ
sym_ignore true
solvent_method PCM
vibronic_spectra 2
$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

$vibronic
model 1
temperature 1.
freq_range 1. 40000. 10.
time_range 1.000 40000
damping 100.000
$end

snippet of ouput

Mode: 100 101 102
Frequency: ******** ******** ********
Force Cnst: ******** ******** ********
Red. Mass: 8.7972 10.9098 8.7106
IR Active: YES YES YES
IR Intens: 30.224 112.803 380.223
Raman Active: YES YES YES
X Y Z X Y Z X Y Z
N 0.000 -0.002 -0.033 -0.003 -0.014 0.032 0.000 0.021 -0.111
C 0.003 0.015 -0.026 -0.014 -0.027 0.031 -0.006 0.023 -0.104
C -0.010 -0.014 -0.051 -0.003 -0.017 0.159 0.002 -0.000 -0.110
C -0.008 -0.043 0.005 0.007 -0.055 0.186 -0.000 -0.010 0.043
C 0.005 -0.024 -0.032 -0.000 -0.029 0.123 -0.000 0.033 -0.081
C 0.007 -0.071 -0.008 0.022 0.068 0.125 0.001 0.056 0.036
C -0.003 -0.007 0.058 0.002 0.037 0.538 0.008 0.014 0.344
C -0.013 -0.020 0.020 0.004 0.012 0.049 -0.007 -0.077 0.207
C -0.015 0.024 0.005 -0.003 0.018 -0.285 -0.000 -0.013 0.625
C 0.016 0.424 -0.003 0.013 0.158 -0.175 0.002 -0.055 0.084
C 0.041 0.211 0.521 -0.009 0.027 -0.175 0.001 -0.027 -0.110
C -0.007 0.014 0.023 -0.002 -0.007 -0.103 -0.005 0.025 -0.046
C -0.019 0.048 -0.121 -0.001 -0.056 0.026 0.003 0.017 -0.139
C -0.012 0.118 0.003 0.007 -0.169 -0.503 -0.001 0.017 -0.045
C -0.005 0.013 -0.279 -0.001 0.004 -0.179 0.002 -0.001 -0.041
C 0.009 -0.111 0.007 -0.001 -0.006 -0.038 -0.001 0.006 -0.068
C 0.010 -0.138 -0.004 -0.003 0.034 0.041 0.000 -0.022 -0.106
N 0.001 -0.141 -0.017 -0.004 0.013 0.045 0.001 -0.008 -0.108
C 0.001 -0.162 -0.021 -0.004 0.014 0.032 0.001 -0.012 -0.102
H -0.002 0.023 -0.036 -0.001 -0.030 0.044 0.000 0.022 -0.107
H 0.009 0.023 -0.014 -0.007 -0.020 0.027 -0.003 0.024 -0.101
H 0.009 0.013 -0.019 -0.001 -0.030 0.033 0.000 0.025 -0.102
H -0.013 0.003 -0.054 -0.004 -0.040 0.148 0.002 0.022 -0.099
H -0.020 -0.042 -0.060 -0.007 -0.011 0.019 0.004 -0.024 -0.046
H 0.013 -0.010 -0.029 0.001 -0.071 0.099 -0.001 0.028 -0.120
H 0.006 -0.076 -0.000 -0.005 0.027 0.092 -0.001 -0.014 -0.090
H -0.021 -0.014 -0.120 -0.010 0.016 0.102 0.003 0.069 -0.311
H 0.001 -0.114 0.055 -0.001 0.087 0.032 -0.003 0.052 0.213
H -0.020 -0.223 0.135 -0.006 -0.003 -0.114 0.003 0.018 -0.087
H -0.007 -0.068 -0.219 -0.007 -0.004 0.071 0.005 -0.010 -0.085
H -0.025 -0.107 -0.031 -0.005 -0.020 0.038 0.004 -0.014 -0.144
H 0.013 -0.083 -0.020 -0.001 -0.003 -0.022 -0.001 -0.011 -0.084
H 0.016 -0.140 0.004 -0.002 0.025 0.040 -0.002 -0.012 -0.099
H -0.004 -0.158 -0.032 -0.006 0.013 0.037 0.003 -0.013 -0.104
H -0.002 -0.170 -0.030 -0.002 0.011 0.036 -0.001 -0.011 -0.104
H 0.007 -0.168 -0.004 -0.002 0.010 0.020 -0.001 -0.009 -0.095
TransDip -0.007 -0.015 0.175 -0.002 -0.058 0.335 0.004 -0.025 0.624

STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM

This Molecule has 18 Imaginary Frequencies
Zero point vibrational energy: 2105.082 kcal/mol

We’ve been investigating this as a possible bug in PCM frequencies. In the meantime, numerical frequencies (set IDERIV=1) are fine. With Q-Chem v 6.3 they are MPI-parallelized.

Alternatively, if you want to give analytic frequencies another go, tightening the geometry convergence stopping criteria sometimes helps (always a good idea if you encounter imaginary frequencies), and somewhat enlarged radii seem to suffer less from this problem (i.e., increase vdwScale, maybe to 1.4).