Matmul error when running geometry optimization

I’m running a DFT geometry optimization using the python api and I’m getting an error with the matmul function after 1 or 2 steps have elapsed. This is the full output of the error:

---------------------------------------------------------------------------
ValueError                                Traceback (most recent call last)
Cell In[17], line 1
----> some wrapper code.....

File ~/miniforge3/envs/autodock/lib/python3.11/site-packages/psi4/driver/driver.py:1270, in optimize(name, **kwargs)
   1268 opt_object.molsys.geom = molecule.geometry().np
   1269 core.print_out(opt_object.pre_step_str())  # print optking's molecule
-> 1270 opt_object.compute()  # process E, gX, H
   1271 try:
   1272     opt_object.take_step()

File ~/miniforge3/envs/autodock/lib/python3.11/site-packages/optking/opt_helper.py:167, in Helper.compute(self)
    164     logger.debug("Molecular system after make_internal_coords:")
    165     logger.info(str(self.molsys))
--> 167 self._compute()
    168 logger.info("\n\t%s", print_geom_grad(self.geom, self.gX))

File ~/miniforge3/envs/autodock/lib/python3.11/site-packages/optking/opt_helper.py:448, in CustomHelper._compute(self)
    446         self.fq, self._Hq = self.molsys.apply_external_forces(self.fq, self._Hq)
    447         self._Hq = self.history.hessian_update(self._Hq, self.fq, self.molsys)
--> 448         self.fq, self._Hq = self.molsys.project_redundancies_and_constraints(self.fq, self._Hq)
    449 else:
    450     result = self.computer.compute(self.geom, driver="hessian")

File ~/miniforge3/envs/autodock/lib/python3.11/site-packages/optking/molsys.py:855, in Molsys.project_redundancies_and_constraints(self, fq, H, small_val_limit)
    847 logger.debug(
    848     "\n\tInternal forces in au, after projection of redundancies"
    849     + " and constraints.\n"
    850     + print_array_string(fq)
    851 )
    852 # Project redundancies out of Hessian matrix.
    853 # Peng, Ayala, Schlegel, JCC 1996 give H -> PHP + 1000(1-P)
    854 # The second term appears unnecessary and sometimes messes up Hessian updating.
--> 855 H_new = P @ H @ P
    856 # H += 1000 * (1 - P)
    857 
    858 # The above projection of constraints shouldn't automatically remove external and ranged
    859 # coordinates from the forces (sometimes it should) but we should remove these coordinates from
    860 # the hessian. These coordinates are not updated in the hessian update but this makes
    861 # sure that the projection doesn't add coupling constants involving frozen coordinates
    863 ranged = self.ranged_intco_list

ValueError: matmul: Input operand 1 has a mismatch in its core dimension 0, with gufunc signature (n?,k),(k,m?)->(n?,m?) (size 105 is different from 106)

This is the molecule I’m running:

units Angstrom
    0 1
    --
    0 1
    C                1.610189797246078     5.638412555718483     6.510204138739465
    C                1.582273053068075     4.483789765750354     5.936184969594862
    C                1.544917361476212     3.312676400758558     5.322326396507169
    C                1.540280232822572     2.178035125137026     4.786370919419078
    C                1.362524597869940     1.110023554703237     3.926502543719522
    C                0.361187456892468     0.957806582460314     2.956755515573951
    C               -0.501495585565250     0.795204048160053     2.107979581714264
    C               -1.359992576628117     0.764289844751807     0.980912452753212
    O               -2.316870844893498     1.453830255350657     0.706981560055367
    N               -0.961871037621042    -0.288100874122568     0.060413230243548
    C               -0.785988384674436    -0.756288249467537    -1.008142829584434
    C               -0.452311769488470    -1.427634206804757    -2.191769526087685
    O                0.632290403295888    -2.147171526369247    -2.225316497895026
    B                0.830040950401831    -2.733754243552631    -3.687338119996683
    O                1.812811023185939    -3.450498215285791    -3.988158456434470
    C               -0.457721014905926    -2.131799526210990    -4.408347431851494
    C               -1.107943238531224    -2.110336509493784    -5.598230805202152
    C               -2.203359359525979    -1.531530319462471    -5.941574040906362
    C               -2.746295751256861    -0.865640154626955    -4.927739137216317
    C               -2.425998037545653    -0.664617086946754    -3.698593226941317
    C               -1.220269486648242    -1.330565924371908    -3.407180036342778
    N                2.677777371365757     0.252088500746651     3.589565962161560
    N                1.992623733289669    -0.298543937050343     4.385614219511968

Any ideas?

Never mind. I didn’t realize rdkit stripped all the hydrogens from the molecule.