----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.10 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, D. L. Poole, T. Győri, E. C. Mitchell, J. P. Pederson, and A. M. Wallace 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 https://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Thursday, 04 December 2025 09:37PM Process ID: 20000 Host: LaptopDW11 PSIDATADIR: C:\Users\Dcjsk\psi4conda\Library\share\psi4 Memory: 500.0 MiB Threads: 1 Addons: ~adcc~, ~ambit~, ~bse~, ~cct3~, ~cfour~, ~chemps2~, ~cppe~, ~ddx~, dftd3, dftd4, dkh, ecpint, ~einsums~, ~forte~, ~gauxc~, gcp, ~gdma~, geometric, ~gpu_dfcc~, ~integratorxx~, ~ipi~, libefp, ~mdi~, ~mp2d~, ~mrcc~, ~ooo~, ~openfermionpsi4~, pcmsolver, ~psi4fockci~, ~psixas~, ~resp~, ~simint~, ~snsmp2~, ~v2rdm_casscf~ ==> Input File <== -------------------------------------------------------------------------- memory 600 mb molecule h { 0 2 H } set reference rohf set basis 6-31g E,wfn=energy("scf",return_wfn=True) fchk(wfn,"h.fchk") molden(wfn,"h.molden") -------------------------------------------------------------------------- Memory set to 572.205 MiB by Python driver. Scratch directory: C:\Users\Dcjsk\AppData\Local\Temp/ => Libint2 <= Primary basis highest AM E, G, H: 6, 6, - Auxiliary basis highest AM E, G, H: 7, 7, - Onebody basis highest AM E, G, H: -, -, - Solid Harmonics ordering: Gaussian *** tstart() called on LaptopDW11 *** at Thu Dec 4 21:37:01 2025 => Loading Basis Set <= Name: 6-31G Role: ORBITAL Keyword: BASIS atoms 1 entry H line 26 file C:\Users\Dcjsk\psi4conda\Library\share\psi4\basis\6-31g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith ROHF Reference 1 Threads, 572 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Geometry (in Angstrom), charge = 0, multiplicity = 2: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H 0.000000000000 0.000000000000 0.000000000000 1.007825032230 Running in d2h symmetry. Rotational constants: A = ************ B = ************ C = ************ [cm^-1] Rotational constants: A = ************ B = ************ C = ************ [MHz] Nuclear repulsion = 0.000000000000000 Charge = 0 Multiplicity = 2 Electrons = 1 Nalpha = 1 Nbeta = 0 ==> Algorithm <== SCF Algorithm Type is DF. 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-12 ==> Primary Basis <== Basis Set: 6-31G Blend: 6-31G Number of shells: 2 Number of basis functions: 2 Number of Cartesian functions: 2 Spherical Harmonics?: false Max angular momentum: 0 => Loading Basis Set <= Name: (6-31G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry H line 51 file C:\Users\Dcjsk\psi4conda\Library\share\psi4\basis\cc-pvdz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.419 GiB. SCF_SUBTYPE=INCORE selected. In-core MEM_DF algorithm will be used. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 429 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (6-31G AUX) Blend: CC-PVDZ-JKFIT Number of shells: 9 Number of basis functions: 25 Number of Cartesian functions: 25 Spherical Harmonics?: false Max angular momentum: 2 Minimum eigenvalue in the overlap matrix is 3.4170795066E-01. Reciprocal condition number of the overlap matrix is 2.0606017547E-01. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Core (One-Electron) Hamiltonian. ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 2 2 1 0 0 1 B1g 0 0 0 0 0 0 B2g 0 0 0 0 0 0 B3g 0 0 0 0 0 0 Au 0 0 0 0 0 0 B1u 0 0 0 0 0 0 B2u 0 0 0 0 0 0 B3u 0 0 0 0 0 0 ------------------------------------------------------- Total 2 2 1 0 0 1 ------------------------------------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-ROHF iter 1: -0.49823291072907 -4.98233e-01 1.38778e-17 DIIS @DF-ROHF iter 2: -0.49823291072907 0.00000e+00 1.38778e-17 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: Singly Occupied: 1Ag -0.183878 Virtual: 2Ag 0.994402 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 0, 0, 0, 0, 0, 0, 0, 0 ] SOCC [ 1, 0, 0, 0, 0, 0, 0, 0 ] NA [ 1, 0, 0, 0, 0, 0, 0, 0 ] NB [ 0, 0, 0, 0, 0, 0, 0, 0 ] @DF-ROHF Final Energy: -0.49823291072907 => Energetics <= Nuclear Repulsion Energy = 0.0000000000000000 One-Electron Energy = -0.4982329107290698 Two-Electron Energy = 0.0000000000000000 Total Energy = -0.4982329107290698 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000000 0.0000000 0.0000000 Dipole Y : 0.0000000 0.0000000 0.0000000 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0000000 ------------------------------------------------------------------------------------ *** tstop() called on LaptopDW11 at Thu Dec 4 21:37:01 2025 Module time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 0 seconds = 0.00 minutes Total time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 0 seconds = 0.00 minutes FCHKWriter: !WARNING! method 'HF'' renamed to label 'HF'. FCHKWriter: Writing h.fchk with label ' SCF Density'. Psi4 stopped on: Thursday, 04 December 2025 09:37PM Psi4 wall time for execution: 0:00:00.13 *** Psi4 exiting successfully. Buy a developer a beer!