PCM Works with some molecules but not others

I’ve just started working with PCM and have been able to get this run to work:

molecule mol {

0 1
C -2.0705902285428452 0.09342117730391691 0.21438842743524625
C 0.06881622580040792 1.2107631870687914 0.004377262725162135
C -0.043709196272760036 -1.211640074147377 -0.026831077837745607
C -1.3202142335884217 1.271231179761799 0.15648583022799556
C 0.714364020910022 -0.03184758851751915 -0.10370200526939809
C 2.2076605753403253 -0.0996279156897954 -0.22684462930707974
C -1.4325455046382927 -1.1469904802166477 0.1253309895373383
H -3.1452716192643337 0.14180771794289201 0.3335057008466673
H 0.6396267675023236 2.1305648085368674 -0.0295934787763336
H 0.4394292831589224 -2.1792111515476216 -0.08511724686650844
H -1.8144108252945523 2.2311166905139106 0.23329105314598383
H 2.59680405039162 0.7889905119305699 -0.7681174009541791
H 2.5134086150024317 -1.0062726983460601 -0.7912601501934461
H 2.660308829389096 -0.1337122631434785 0.78606242092797
H -2.013676759894258 -2.058593101450173 0.17802430435839692

no_reorient
no_com
}

set {
    pcm true
    pcm_scf_type total
}

pcm = {
    Units =  Angstrom
    Medium {
    SolverType = IEFPCM
    Solvent = Water
    }

    Cavity {
    RadiiSet = UFF
    Type = GePol
    Scaling = false
    Area = 0.3
    Mode = Implicit
    }
}

set scf_type df
set basis aug-cc-pVTZ
set reference rks
set s_tolerance 1e-9
set_num_threads(64)

psi4.properties("b3lyp-d3bj/aug-cc-pVTZ", properties=["DIPOLE_POLARIZABILITIES","MULLIKEN_CHARGES", "DIPOLE"])

mol.print_out()
print_variables()

However, the same setup for this molecule:

molecule mol {
0 1
C     7.183806    -1.602591     0.000000
S     6.627335     0.130507     0.000000
C     4.851823     0.002825     0.000000
C     4.141398    -1.202124     0.000000
C     2.751727    -1.199274     0.000000
C     2.026493     0.003230     0.000000
C     2.752144     1.210977     0.000000
C     4.135898     1.209948     0.000000
C     0.605842     0.002356     0.000000
C    -0.605642     0.001970     0.000000
C    -2.026304     0.000100     0.000000
C    -2.750471    -1.208690     0.000000
C    -4.134105    -1.209561     0.000000
C    -4.851678    -0.003236     0.000000
C    -4.142786     1.202547     0.000000
C    -2.752979     1.201564     0.000000
S    -6.626893    -0.133581     0.000000
C    -7.185819     1.598684     0.000000
H     2.214499    -2.140137     0.000000
H     4.671692     2.152885     0.000000
H     2.214426     2.151368     0.000000
H    -2.217215     2.143246     0.000000
H    -4.662395     2.151397     0.000000
H    -8.274875     1.549795     0.000000
H    -6.856121     2.124798    -0.896388
H    -6.856121     2.124798     0.896388
H    -4.668647    -2.153186     0.000000
H    -2.211148    -2.148178     0.000000
H     4.659835    -2.151654     0.000000
H     8.272935    -1.555080     0.000000
H     6.853455    -2.128205    -0.896386
H     6.853455    -2.128205     0.896386

}

set {
    pcm true
    pcm_scf_type total
}

pcm = {
    Units =  Angstrom
    Medium {
    SolverType = IEFPCM
    Solvent = Water
    }

    Cavity {
    RadiiSet = UFF
    Type = GePol
    Scaling = false
    Area = 0.3
    Mode = Implicit
    }
}

set scf_type df
set basis aug-cc-pVTZ
set reference rks
set s_tolerance 1e-9
set_num_threads(64)

psi4.properties("b3lyp-d3bj/aug-cc-pVTZ", properties=["DIPOLE_POLARIZABILITIES","MULLIKEN_CHARGES", "DIPOLE"])

mol.print_out()
print_variables()

Gives the error:

SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF.

  ==> Iterations <==

                           Total Energy        Delta E     RMS |[F,P]|


Traceback (most recent call last):
  File "/data/Apps/anaconda3/bin/psi4", line 287, in <module>
    exec(content)
  File "<string>", line 65, in <module>
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver.py", line 816, in properties
    return driver_cbs._cbs_gufunc(properties, lowername, ptype='properties', **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver_cbs.py", line 1949, in _cbs_gufunc
    ptype_value, wfn = func(method_name, return_wfn=True, molecule=molecule, **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver.py", line 826, in properties
    wfn = procedures['properties'][lowername](lowername, **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2465, in run_scf_property
    scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2002, in run_scf
    scf_wfn = scf_helper(name, post_scf=False, **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1363, in scf_helper
    e_scf = scf_wfn.compute_energy()
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 87, in scf_compute_energy
    self.iterations()
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 299, in scf_iterate
    upcm, Vpcm = self.get_PCM().compute_PCM_terms(Dt, calc_type)

RuntimeError: 
Fatal Error: Matrix::gemm error: Number of irreps do not equal.
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1563933640427/work/psi4/src/psi4/libmints/matrix.cc on line: 1296
The most recent 5 function calls were:

psi::Matrix::gemm(bool, bool, double, psi::Matrix const*, psi::Matrix const*, double)
psi::Matrix::back_transform(psi::Matrix const*, psi::Matrix const*)



Printing out the relevant lines from the Psithon --> Python processed input file:
    core.set_global_option("SCF_TYPE", "df")
    core.set_global_option("BASIS", "aug-cc-pVTZ")
    core.set_global_option("REFERENCE", "rks")
    core.set_global_option("S_TOLERANCE", 1e-9)
    set_num_threads(64)
--> psi4.properties("b3lyp-d3bj/aug-cc-pVTZ", properties=["DIPOLE_POLARIZABILITIES","MULLIKEN_CHARGES", "DIPOLE"])
    mol.print_out()
    print_variables()

    Psi4 stopped on: Saturday, 09 October 2021 12:36AM
    Psi4 wall time for execution: 0:01:45.51

*** Psi4 encountered an error. Buy a developer more coffee!
*** Resources and help at github.com/psi4/psi4.
Traceback (most recent call last):
  File "/data/Apps/anaconda3/bin/psi4", line 287, in <module>
    exec(content)
  File "<string>", line 65, in <module>
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver.py", line 816, in properties
    return driver_cbs._cbs_gufunc(properties, lowername, ptype='properties', **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver_cbs.py", line 1949, in _cbs_gufunc
    ptype_value, wfn = func(method_name, return_wfn=True, molecule=molecule, **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/driver.py", line 826, in properties
    wfn = procedures['properties'][lowername](lowername, **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2465, in run_scf_property
    scf_wfn = run_scf(name, scf_do_properties=False, do_timer=False, **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 2002, in run_scf
    scf_wfn = scf_helper(name, post_scf=False, **kwargs)
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/proc.py", line 1363, in scf_helper
    e_scf = scf_wfn.compute_energy()
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 87, in scf_compute_energy
    self.iterations()
  File "/data/Apps/anaconda3/lib//python3.7/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 299, in scf_iterate
    upcm, Vpcm = self.get_PCM().compute_PCM_terms(Dt, calc_type)

RuntimeError: 
Fatal Error: Matrix::gemm error: Number of irreps do not equal.
Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1563933640427/work/psi4/src/psi4/libmints/matrix.cc on line: 1296
The most recent 5 function calls were:

psi::Matrix::gemm(bool, bool, double, psi::Matrix const*, psi::Matrix const*, double)
psi::Matrix::back_transform(psi::Matrix const*, psi::Matrix const*)


Printing out the relevant lines from the Psithon --> Python processed input file:
    core.set_global_option("SCF_TYPE", "df")
    core.set_global_option("BASIS", "aug-cc-pVTZ")
    core.set_global_option("REFERENCE", "rks")
    core.set_global_option("S_TOLERANCE", 1e-9)
    set_num_threads(64)
--> psi4.properties("b3lyp-d3bj/aug-cc-pVTZ", properties=["DIPOLE_POLARIZABILITIES","MULLIKEN_CHARGES", "DIPOLE"])
    mol.print_out()
    print_variables()

I’m using Psi4 1.3.2 release

Any help is appreciated!

It appears the upgrade to 1.4.1 has solved this problem.