Hi, I am running into an issue during the geometric optimization of a cationic transition metal complex using mixed basis sets from psi4. The process started well with both energy and wavefunction converged after 21 iterations, then in SCF grad process, it is stalled right after this line below:

==> Adding ECP gradient terms (computed numerically) <==

During the resource monitoring, the cpu usage remained pretty high while the memory usage stayed around 15G RAM for about three to four hours, then dropped to ~2G RAM and no changes. I donβt know if this is something to do with the incorrect input conditions I used or other issues. As a note, this exact transition metal complex worked in Gaussian before without a problem.

Thanks,

The input file is here:

memory 20 GB

basis mybas{

assign C 6-31+G*

assign N 6-31+G*

assign H 6-31+G**

assign IR lanl2dz

}

set{

basis mybas

reference rhf

opt_coordinates both

FREEZE_CORE True

maxiter 200

}

molecule {

1 1

C -1.45464 -2.41924 0.08583

C -0.71668 -1.29865 0.02439

C 0.76811 -1.28525 -0.03944

C 1.52848 -2.38928 -0.10461

N 1.36427 -0.00088 -0.06042

C 2.79119 0.16386 -0.26221

C 3.60141 -1.11082 -0.26792

C 3.00716 -2.32903 -0.20072

C -2.93701 -2.38680 0.19226

C -3.54661 -1.17701 0.26919

C -2.76237 0.11406 0.26480

N -1.33505 -0.02358 0.05514

H 3.24879 1.17101 -0.26481

C 3.76764 -3.67361 -0.23661

C -3.75505 -3.70101 0.23504

H -3.23672 1.11365 0.27887

C -3.43721 4.93371 0.60452

C -2.99737 4.67536 -0.70060

C -1.99142 3.72993 -0.92983

C -1.44817 3.03582 0.15348

C -1.85785 3.30376 1.46298

C -2.86432 4.25909 1.69058

C -1.13472 2.53482 2.51337

C -1.34956 2.66846 3.83590

N -0.17498 1.59296 2.03465

C 0.53044 0.71524 2.90601

C 0.36728 0.80873 4.23188

C -0.57853 1.82356 4.81199

C 3.42168 4.95368 -0.60628

C 2.97945 4.69671 0.69839

C 1.97533 3.74931 0.92722

C 1.43618 3.05224 -0.15653

C 1.84870 3.31823 -1.46510

C 2.85270 4.27594 -1.69246

C 1.13245 2.54259 -2.51479

C 1.34645 2.67612 -3.83750

N 0.17951 1.59440 -2.03515

C -0.52367 0.71458 -2.90598

C -0.36200 0.80832 -4.23195

C 0.58062 1.82551 -4.81284

Ir 0.00377 1.53351 0.00075

H -4.21946 5.66252 0.77499

H -3.44342 5.20292 -1.53384

H -1.66533 3.52134 -1.93849

H -3.21373 4.48883 2.68671

H -2.07212 3.37214 4.23010

H 1.22313 -0.01423 2.50648

H 0.92160 0.15310 4.89533

H -0.73771 1.91031 5.90674

H 4.20362 5.68287 -0.77622

H 3.42359 5.22545 1.53186

H 3.20462 4.50331 -2.68826

H 2.06402 3.38450 -4.23236

H -1.21438 -0.01676 -2.50643

H -0.91528 0.15114 -4.89480

H 0.73777 1.91312 -5.90780

H -4.62508 -1.10264 0.35060

H 4.67556 -1.00089 -0.34254

H -0.96549 -3.37097 0.06803

H 1.07831 -3.36446 -0.09478

C 5.30001 -3.50381 -0.31222

C 3.31677 -4.47201 -1.48223

C 3.44474 -4.48688 1.03955

C -2.86827 -4.97314 0.16970

C -4.71883 -3.75117 -0.96655

C -4.54748 -3.76451 1.55630

H -2.28503 -5.00829 -0.77681

H -3.48769 -5.89465 0.20770

H -2.16672 -5.01654 1.03210

H 3.53957 -3.89970 -2.40867

H 2.22835 -4.68859 -1.47128

H 3.84070 -5.44981 -1.53800

H 5.59299 -2.95477 -1.23228

H 5.79933 -4.49709 -0.33924

H 5.67915 -2.95799 0.57824

H -4.14558 -3.71730 -1.91910

H -5.42996 -2.90029 -0.95566

H -5.31208 -4.69144 -0.95309

H -3.85025 -3.72876 2.42220

H -5.13284 -4.70705 1.61944

H -5.25909 -2.91878 1.64748

H 3.76003 -3.92937 1.94736

H 3.97033 -5.46584 1.02670

H 2.36119 -4.70757 1.13435

H 1.64953 3.53942 1.93568

}

b3lyp_wfn= optimize(βB3LYPβ, return_wfn=True)