----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.9.1 release Git: Rev {} zzzzzzz D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Sunday, 03 August 2025 03:45PM Process ID: 6090 Host: orion PSIDATADIR: /usr/local/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- memory 8 GB molecule Kr { 0 1 Kr 0. 0. 0. } set { basis cc-pvdz-dk basis_relativistic cc-pvtz-dk reference uhf maxiter 100 ints_tolerance 1.e-14 scf_type pk molden_with_virtual false relativistic dkh dkh_order 4 } E, wfn = energy('scf', return_wfn=True) molden(wfn, 'Kr_0.molden') -------------------------------------------------------------------------- Memory set to 7.451 GiB by Python driver. Scratch directory: /scratch1/ Relativistic analytic gradients are not implemented yet, re-routing to finite differences. => Libint2 <= Primary basis highest AM E, G, H: 6, 6, 3 Auxiliary basis highest AM E, G, H: 7, 7, 4 Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on orion *** at Sun Aug 3 15:45:25 2025 => Loading Basis Set <= Name: CC-PVDZ-DK Role: ORBITAL Keyword: BASIS atoms 1 entry KR line 3190 file /usr/local/psi4conda/share/psi4/basis/cc-pvdz-dk.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 4 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- KR 0.000000000000 0.000000000000 0.000000000000 83.911497728200 Running in d2h symmetry. Rotational constants: A = ************ B = ************ C = ************ [cm^-1] Rotational constants: A = ************ B = ************ C = ************ [MHz] Nuclear repulsion = 0.000000000000000 Charge = 0 Multiplicity = 1 Electrons = 36 Nalpha = 18 Nbeta = 18 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is CORE. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-14 ==> Primary Basis <== Basis Set: CC-PVDZ-DK Blend: CC-PVDZ-DK Number of shells: 11 Number of basis functions: 27 Number of Cartesian functions: 29 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: CC-PVTZ-DK Role: DECON Keyword: BASIS_RELATIVISTIC atoms 1 entry KR line 4028 file /usr/local/psi4conda/share/psi4/basis/cc-pvtz-dk.gbs ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 1 Number of AO shells: 11 Number of primitives: 90 Number of atomic orbitals: 29 Number of basis functions: 27 Integral cutoff 1.00e-14 Number of threads: 4 Performing in-core PK Using 143262 doubles for integral storage. We computed 4003 shell quartets total. Whereas there are 2211 unique shell quartets. 81.05 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 5722 Schwarz Cutoff: 1E-14 OpenMP threads: 4 Computing 4-order Douglas-Kroll-Hess integrals. Adding Douglas-Kroll-Hess corrections to the potential integrals. Minimum eigenvalue in the overlap matrix is 9.9736355168E-02. Reciprocal condition number of the overlap matrix is 6.0214811502E-02. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Core (One-Electron) Hamiltonian. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 9 9 6 6 6 0 B1g 2 2 1 1 1 0 B2g 2 2 1 1 1 0 B3g 2 2 1 1 1 0 Au 0 0 0 0 0 0 B1u 4 4 3 3 3 0 B2u 4 4 3 3 3 0 B3u 4 4 3 3 3 0 ------------------------------------------------------- Total 27 27 18 18 18 0 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @UHF iter 1: -2793.11383899603334 -2.79311e+03 2.14462e-01 ADIIS @UHF iter 2: -2797.69301678776128 -4.57918e+00 6.82142e-02 ADIIS/DIIS @UHF iter 3: -2797.83586822539519 -1.42851e-01 1.07795e-02 ADIIS/DIIS @UHF iter 4: -2797.84182898827476 -5.96076e-03 9.24444e-04 ADIIS/DIIS @UHF iter 5: -2797.84188632782343 -5.73395e-05 1.21848e-04 ADIIS/DIIS @UHF iter 6: -2797.84188740112540 -1.07330e-06 1.77465e-05 DIIS @UHF iter 7: -2797.84188740116861 -4.32010e-11 1.77327e-05 DIIS @UHF iter 8: -2797.84188740116588 2.72848e-12 1.77327e-05 DIIS @UHF iter 9: -2797.84188740116588 0.00000e+00 1.77327e-05 DIIS @UHF iter 10: -2797.84188740116588 0.00000e+00 1.77327e-05 DIIS @UHF iter 11: -2797.84188740116497 9.09495e-13 1.77333e-05 DIIS @UHF iter 12: -2797.84188740116133 3.63798e-12 1.77345e-05 DIIS @UHF iter 13: -2797.84188740115815 3.18323e-12 1.77358e-05 DIIS @UHF iter 14: -2797.84188740116815 -1.00044e-11 1.77325e-05 DIIS @UHF iter 15: -2797.84188740116997 -1.81899e-12 1.77324e-05 DIIS @UHF iter 16: -2797.84188740116770 2.27374e-12 1.77325e-05 DIIS @UHF iter 17: -2797.84188740116815 -4.54747e-13 1.77325e-05 DIIS @UHF iter 18: -2797.84188740116770 4.54747e-13 1.77325e-05 DIIS @UHF iter 19: -2797.84188740116679 9.09495e-13 1.77325e-05 DIIS @UHF iter 20: -2797.84188740116679 0.00000e+00 1.77325e-05 DIIS @UHF iter 21: -2797.84188740116861 -1.81899e-12 1.77325e-05 DIIS @UHF iter 22: -2797.84188740116724 1.36424e-12 1.77325e-05 DIIS @UHF iter 23: -2797.84188740116724 0.00000e+00 1.77325e-05 DIIS @UHF iter 24: -2797.84188740116815 -9.09495e-13 1.77325e-05 DIIS @UHF iter 25: -2797.84188740116770 4.54747e-13 1.77325e-05 DIIS @UHF iter 26: -2797.84188740116952 -1.81899e-12 1.77325e-05 DIIS @UHF iter 27: -2797.84188740116952 0.00000e+00 1.77325e-05 DIIS @UHF iter 28: -2797.84188740116906 4.54747e-13 1.77325e-05 DIIS @UHF iter 29: -2797.84188740116770 1.36424e-12 1.77325e-05 DIIS @UHF iter 30: -2797.84188740116770 0.00000e+00 1.77325e-05 DIIS @UHF iter 31: -2797.84188740116770 0.00000e+00 1.77325e-05 DIIS @UHF iter 32: -2797.84188740116770 0.00000e+00 1.77325e-05 DIIS @UHF iter 33: -2797.84188740116724 4.54747e-13 1.77325e-05 DIIS @UHF iter 34: -2797.84188740116724 0.00000e+00 1.77325e-05 DIIS @UHF iter 35: -2797.84188740116679 4.54747e-13 1.77325e-05 DIIS @UHF iter 36: -2797.84188740116770 -9.09495e-13 1.77325e-05 DIIS @UHF iter 37: -2797.84188740116815 -4.54747e-13 1.77325e-05 DIIS @UHF iter 38: -2797.84188740116815 0.00000e+00 1.77325e-05 DIIS @UHF iter 39: -2797.84188740116906 -9.09495e-13 1.77325e-05 DIIS @UHF iter 40: -2797.84188740116770 1.36424e-12 1.77325e-05 DIIS @UHF iter 41: -2797.84188740117042 -2.72848e-12 1.77325e-05 DIIS @UHF iter 42: -2797.84188740116679 3.63798e-12 1.77325e-05 DIIS @UHF iter 43: -2797.84188740116815 -1.36424e-12 1.77325e-05 DIIS @UHF iter 44: -2797.84188740116724 9.09495e-13 1.77325e-05 DIIS @UHF iter 45: -2797.84188740116815 -9.09495e-13 1.77325e-05 DIIS @UHF iter 46: -2797.84188740116952 -1.36424e-12 1.77325e-05 DIIS @UHF iter 47: -2797.84188740116770 1.81899e-12 1.77325e-05 DIIS @UHF iter 48: -2797.84188740116679 9.09495e-13 1.77325e-05 DIIS @UHF iter 49: -2797.84188740116815 -1.36424e-12 1.77325e-05 DIIS @UHF iter 50: -2797.84188740116770 4.54747e-13 1.77325e-05 DIIS @UHF iter 51: -2797.84188740116770 0.00000e+00 1.77325e-05 DIIS @UHF iter 52: -2797.84188740116815 -4.54747e-13 1.77325e-05 DIIS @UHF iter 53: -2797.84188740116679 1.36424e-12 1.77325e-05 DIIS @UHF iter 54: -2797.84188740116770 -9.09495e-13 1.77325e-05 DIIS @UHF iter 55: -2797.84188740116861 -9.09495e-13 1.77325e-05 DIIS @UHF iter 56: -2797.84188740116861 0.00000e+00 1.77325e-05 DIIS @UHF iter 57: -2797.84188740116724 1.36424e-12 1.77325e-05 DIIS @UHF iter 58: -2797.84188740116861 -1.36424e-12 1.77325e-05 DIIS @UHF iter 59: -2797.84188740116679 1.81899e-12 1.77325e-05 DIIS @UHF iter 60: -2797.84188740116906 -2.27374e-12 1.77325e-05 DIIS @UHF iter 61: -2797.84188740116815 9.09495e-13 1.77325e-05 DIIS @UHF iter 62: -2797.84188740116679 1.36424e-12 1.77325e-05 DIIS @UHF iter 63: -2797.84188740116815 -1.36424e-12 1.77325e-05 DIIS @UHF iter 64: -2797.84188740116906 -9.09495e-13 1.77325e-05 DIIS @UHF iter 65: -2797.84188740117088 -1.81899e-12 1.77325e-05 DIIS @UHF iter 66: -2797.84188740116770 3.18323e-12 1.77325e-05 DIIS @UHF iter 67: -2797.84188740116770 0.00000e+00 1.77325e-05 DIIS @UHF iter 68: -2797.84188740116633 1.36424e-12 1.77325e-05 DIIS @UHF iter 69: -2797.84188740116861 -2.27374e-12 1.77325e-05 DIIS @UHF iter 70: -2797.84188740116770 9.09495e-13 1.77325e-05 DIIS @UHF iter 71: -2797.84188740116633 1.36424e-12 1.77325e-05 DIIS @UHF iter 72: -2797.84188740116815 -1.81899e-12 1.77325e-05 DIIS @UHF iter 73: -2797.84188740116906 -9.09495e-13 1.77325e-05 DIIS @UHF iter 74: -2797.84188740116679 2.27374e-12 1.77325e-05 DIIS @UHF iter 75: -2797.84188740116906 -2.27374e-12 1.77325e-05 DIIS @UHF iter 76: -2797.84188740116815 9.09495e-13 1.77325e-05 DIIS @UHF iter 77: -2797.84188740116770 4.54747e-13 1.77325e-05 DIIS @UHF iter 78: -2797.84188740116815 -4.54747e-13 1.77325e-05 DIIS @UHF iter 79: -2797.84188740116770 4.54747e-13 1.77325e-05 DIIS @UHF iter 80: -2797.84188740116906 -1.36424e-12 1.77325e-05 DIIS @UHF iter 81: -2797.84188740116861 4.54747e-13 1.77325e-05 DIIS @UHF iter 82: -2797.84188740116724 1.36424e-12 1.77325e-05 DIIS @UHF iter 83: -2797.84188740116679 4.54747e-13 1.77325e-05 DIIS @UHF iter 84: -2797.84188740116815 -1.36424e-12 1.77325e-05 DIIS @UHF iter 85: -2797.84188740116997 -1.81899e-12 1.77325e-05 DIIS @UHF iter 86: -2797.84188740116679 3.18323e-12 1.77325e-05 DIIS @UHF iter 87: -2797.84188740116815 -1.36424e-12 1.77325e-05 DIIS @UHF iter 88: -2797.84188740116861 -4.54747e-13 1.77325e-05 DIIS @UHF iter 89: -2797.84188740116861 0.00000e+00 1.77325e-05 DIIS @UHF iter 90: -2797.84188740116724 1.36424e-12 1.77325e-05 DIIS @UHF iter 91: -2797.84188740116770 -4.54747e-13 1.77325e-05 DIIS @UHF iter 92: -2797.84188740116633 1.36424e-12 1.77325e-05 DIIS @UHF iter 93: -2797.84188740116679 -4.54747e-13 1.77325e-05 DIIS @UHF iter 94: -2797.84188740116906 -2.27374e-12 1.77325e-05 DIIS @UHF iter 95: -2797.84188740116997 -9.09495e-13 1.77325e-05 DIIS @UHF iter 96: -2797.84188740116724 2.72848e-12 1.77325e-05 DIIS @UHF iter 97: -2797.84188740116679 4.54747e-13 1.77325e-05 DIIS @UHF iter 98: -2797.84188740116633 4.54747e-13 1.77325e-05 DIIS @UHF iter 99: -2797.84188740116770 -1.36424e-12 1.77325e-05 DIIS @UHF iter 100: -2797.84188740116815 -4.54747e-13 1.77325e-05 DIIS PsiException: Could not converge SCF iterations in 100 iterations. Failed to converge. Traceback (most recent call last): File "/usr/local/psi4conda/bin/psi4", line 387, in exec(content) File "", line 35, in File "/usr/local/psi4conda/lib/python3.12/site-packages/psi4/driver/driver.py", line 525, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/local/psi4conda/lib/python3.12/site-packages/psi4/driver/procrouting/proc.py", line 2588, in run_scf scf_wfn = scf_helper(name, post_scf=False, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/local/psi4conda/lib/python3.12/site-packages/psi4/driver/procrouting/proc.py", line 1887, in scf_helper e_scf = scf_wfn.compute_energy() ^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/local/psi4conda/lib/python3.12/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 93, in scf_compute_energy raise e File "/usr/local/psi4conda/lib/python3.12/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy self.iterations() File "/usr/local/psi4conda/lib/python3.12/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 548, in scf_iterate raise SCFConvergenceError("""SCF iterations""", self.iteration_, self, Ediff, Dnorm) psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF iterations in 100 iterations. Printing out the relevant lines from the Psithon --> Python processed input file: core.set_global_option("INTS_TOLERANCE", 1.e-14) core.set_global_option("SCF_TYPE", "pk") core.set_global_option("MOLDEN_WITH_VIRTUAL", "false") core.set_global_option("RELATIVISTIC", "dkh") core.set_global_option("DKH_ORDER", 4) --> E, wfn = energy('scf', return_wfn=True) molden(wfn, 'Kr_0.molden') !-------------------------------------------------------! ! ! ! Could not converge SCF iterations in 100 iterations. ! ! ! !-------------------------------------------------------! Psi4 stopped on: Sunday, 03 August 2025 03:45PM Psi4 wall time for execution: 0:00:01.32 *** Psi4 encountered an error. Buy a developer more coffee! *** Resources and help at github.com/psi4/psi4.