----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.4a2.dev549 Git: Rev {cythonize} 1b0f345 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw, A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz ----------------------------------------------------------------------- Psi4 started on: Friday, 19 February 2021 09:39PM Process ID: 31888 Host: cu36 PSIDATADIR: /home/jxzou/software/psi4/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- # auto-generated file by utility bas_gms2psi of MOKIT memory 4 GB molecule mymol { symmetry C1 no_reorient 0 1 O1 -0.23497692 0.90193619 -0.06868800 H1 1.26502308 0.90193619 -0.06868800 H2 -0.73568721 2.31589843 -0.06868800 } basis mybas { assign O1 gen1 assign H1 gen2 assign H2 gen3 [gen1] spherical **** O 0 S 6 1.00 2.703238260E+04 5.722733520E-04 4.052387140E+03 4.435323350E-03 9.223272270E+02 2.302010770E-02 2.612407100E+02 9.282249070E-02 8.535464140E+01 2.937850000E-01 3.103503520E+01 6.740160450E-01 S 2 1.00 1.226086070E+01 6.383993700E-01 4.998707600E+00 3.953458710E-01 S 1 1.00 1.170310820E+00 1.000000000E+00 S 1 1.00 4.647474100E-01 1.000000000E+00 S 1 1.00 1.850453640E-01 1.000000000E+00 P 4 1.00 6.327495480E+01 1.201833220E-02 1.462704940E+01 8.300542180E-02 4.450122350E+00 3.199174390E-01 1.527579960E+00 7.071554290E-01 P 1 1.00 5.293511790E-01 1.000000000E+00 P 1 1.00 1.747842130E-01 1.000000000E+00 D 1 1.00 2.314000000E+00 1.000000000E+00 D 1 1.00 6.450000000E-01 1.000000000E+00 F 1 1.00 1.428000000E+00 1.000000000E+00 **** [gen2] spherical **** H 0 S 3 1.00 3.406134100E+01 2.543930720E-02 5.123574600E+00 1.900859490E-01 1.164662600E+00 8.524411300E-01 S 1 1.00 3.272304100E-01 1.000000000E+00 S 1 1.00 1.030724100E-01 1.000000000E+00 P 1 1.00 8.000000000E-01 1.000000000E+00 **** [gen3] spherical **** H 0 S 3 1.00 3.406134100E+01 2.543930720E-02 5.123574600E+00 1.900859490E-01 1.164662600E+00 8.524411300E-01 S 1 1.00 3.272304100E-01 1.000000000E+00 S 1 1.00 1.030724100E-01 1.000000000E+00 P 1 1.00 8.000000000E-01 1.000000000E+00 **** } set { scf_type pk s_tolerance 1e-6 e_convergence 1e5 d_convergence 1e5 reference rhf } scfenergy, scf_wfn = energy('scf', return_wfn=True) # this scf makes every array allocated scf_wfn.Ca().load('00-h2o_cc-pVDZ_1.5_uhf_uno_asrot2gvb4_s.A') scf_wfn.to_file(scf_wfn.get_scratch_filename(180)) set { mcscf_type df df_basis_mcscf def2-universal-jkfit guess read e_convergence 1e-8 d_convergence 1e-6 ci_maxiter 200 restricted_docc [3] active [4] canonicalize_inactive_favg true nat_orbs true } casscf_energy, cas_wfn = energy('casscf',ref_wfn=scf_wfn,return_wfn=True) fchk(cas_wfn,'00-h2o_cc-pVDZ_1.5_uhf_gvb4_2CASSCF_NO.fch') -------------------------------------------------------------------------- Memory set to 3.725 GiB by Python driver. Scratch directory: /scratch/jxzou/psi4/ *** tstart() called on cu36 *** at Fri Feb 19 21:39:04 2021 => Loading Basis Set <= Name: MYBAS Role: ORBITAL Keyword: BASIS atoms 1 entry O line 5 inputblock gen1 atoms 2 entry H line 5 inputblock gen2 atoms 3 entry H line 5 inputblock gen3 --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 4 Threads, 3814 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -0.055917690636 -0.079121702462 -0.000000000000 15.994914619570 H 1.444082309364 -0.079121702462 -0.000000000000 1.007825032230 H -0.556627980636 1.334840537538 -0.000000000000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 12.56534 B = 5.57360 C = 3.86099 [cm^-1] Rotational constants: A = 376699.27602 B = 167092.35985 C = 115749.42833 [MHz] Nuclear repulsion = 5.860554246762988 Charge = 0 Multiplicity = 1 Electrons = 10 Nalpha = 5 Nbeta = 5 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e+05 Density threshold = 1.00e+05 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: MYBAS Blend: GEN1 + GEN2 + GEN3 Number of shells: 19 Number of basis function: 43 Number of Cartesian functions: 48 Spherical Harmonics?: true Max angular momentum: 3 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 3 Number of AO shells: 19 Number of primitives: 32 Number of atomic orbitals: 48 Number of basis functions: 43 Integral cutoff 1.00e-12 Number of threads: 4 Performing in-core PK Using 895862 doubles for integral storage. We computed 20601 shell quartets total. Whereas there are 18145 unique shell quartets. 13.54 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 2861 Schwarz Cutoff: 1E-12 OpenMP threads: 4 Minimum eigenvalue in the overlap matrix is 2.0500262561E-02. Reciprocal condition number of the overlap matrix is 5.3242368375E-03. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 43 43 ------------------------- Total 43 43 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -74.92322559600392 -7.49232e+01 0.00000e+00 @RHF iter 1: -75.63319819934141 -7.09973e-01 1.31074e-02 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -19.972588 2A -0.929373 3A -0.379319 4A -0.293753 5A -0.205634 Virtual: 6A 0.067249 7A 0.130373 8A 0.381364 9A 0.405128 10A 0.736799 11A 0.752739 12A 0.809745 13A 0.822797 14A 1.447880 15A 1.489159 16A 1.566507 17A 1.578555 18A 1.695469 19A 1.737391 20A 2.089316 21A 2.136728 22A 2.165551 23A 2.359898 24A 2.460062 25A 2.701943 26A 2.751437 27A 3.293383 28A 3.360801 29A 3.614669 30A 3.675910 31A 5.890163 32A 5.901138 33A 5.904134 34A 5.906338 35A 5.917409 36A 5.977284 37A 6.096526 38A 7.148553 39A 7.158540 40A 7.159027 41A 7.363337 42A 7.522285 43A 45.072916 Final Occupation by Irrep: A DOCC [ 5 ] @RHF Final Energy: -75.63319819934141 => Energetics <= Nuclear Repulsion Energy = 5.8605542467629883 One-Electron Energy = -119.7468946694696399 Two-Electron Energy = 38.2531422233652449 Total Energy = -75.6331981993414075 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 0.8317 Y: 1.1768 Z: -0.0000 Electronic Dipole Moment: [e a0] X: -0.7512 Y: -1.0629 Z: -0.0000 Dipole Moment: [e a0] X: 0.0805 Y: 0.1139 Z: -0.0000 Total: 0.1395 Dipole Moment: [D] X: 0.2046 Y: 0.2895 Z: -0.0000 Total: 0.3545 *** tstop() called on cu36 at Fri Feb 19 21:39:05 2021 Module time: user time = 1.78 seconds = 0.03 minutes system time = 0.06 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 1.78 seconds = 0.03 minutes system time = 0.06 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Scratch directory: /scratch/jxzou/psi4/ Constructing Basis Sets for MCSCF... => Loading Basis Set <= Name: (MYBAS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry O line 318 file /home/jxzou/software/psi4/share/psi4/basis/def2-universal-jkfit.gbs atoms 2-3 entry H line 18 file /home/jxzou/software/psi4/share/psi4/basis/def2-universal-jkfit.gbs --------------------------------------------------------- Multi-Configurational Self-Consistent Field (a 'D E T C I' module) Daniel G. A. Smith, C. David Sherrill, and Matt L. Leininger --------------------------------------------------------- ==> Parameters <== EX LEVEL = 4 H0 BLOCKSIZE = 1000 VAL EX LEVEL = 0 H0 GUESS SIZE = 1000 H0COUPLINGSIZE = 0 H0 COUPLING = NO MAXITER = 200 NUM PRINT = 20 NUM ROOTS = 1 ICORE = 1 PRINT LVL = 1 FCI = YES R CONV = 1.00e-07 MIXED = YES E CONV = 1.00e-08 MIXED4 = YES R4S = NO REPL OTF = NO DIAG METHOD = SEM FOLLOW ROOT = 0 PRECONDITIONER = DAVIDSON UPDATE = DAVIDSON S = 0.0000 Ms0 = YES GUESS VECTOR = H0BLOCK OPENTYPE = NONE COLLAPSE SIZE = 1 HD AVG = EVANGELISTI MAX NUM VECS = 201 REF SYM = AUTO IOPEN = NO EX ALLOW = 1 1 1 1 STATE AVERAGE = 0(1.00) ==> CI Orbital and Space information <== ------------------------------------ Space Total A ------------------------------------ Nso 43 43 Nmo 43 43 Ndocc 5 5 Nsocc 0 0 ------------------------------------ MCSCF Spaces ------------------------------------ Frozen DOCC 0 0 Restricted DOCC 3 3 Active 4 4 Restricted UOCC 36 36 Frozen UOCC 0 0 ------------------------------------ ==> Setting up CI strings <== There are 6 alpha and 6 beta strings The CI space requires 36 (3.60E+01) determinants and 1 blocks ==> Setting up DF-MCSCF integrals <== Using in-core PK algorithm. Calculation information: Number of atoms: 3 Number of AO shells: 19 Number of primitives: 32 Number of atomic orbitals: 48 Number of basis functions: 43 Integral cutoff 1.00e-12 Number of threads: 4 Performing in-core PK Using 895862 doubles for integral storage. We computed 20601 shell quartets total. Whereas there are 18145 unique shell quartets. 13.54 percent of shell quartets recomputed by reordering. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 3051 Schwarz Cutoff: 1E-12 OpenMP threads: 4 DFHelper Memory: AOs need 0.002 GiB; user supplied 2.980 GiB. Using in-core AOs. ==> Starting DF-MCSCF iterations <== Iter Total Energy Delta E Orb RMS CI RMS NCI NORB @DF-MCSCF 1: -75.934721527202 -3.0152e-01 2.73e-03 3.32e-14 1 1 Initial CI @DF-MCSCF 2: -75.935027969331 -3.0644e-04 9.67e-04 1.25e-06 6 1 TS @DF-MCSCF 3: -75.935071759307 -4.3790e-05 5.66e-04 7.79e-07 6 1 TS @DF-MCSCF 4: -75.935082755576 -1.0996e-05 3.15e-04 1.64e-07 6 1 TS, DIIS @DF-MCSCF 5: -75.935086093559 -3.3380e-06 1.94e-04 1.24e-07 6 1 TS, DIIS @DF-MCSCF 6: -75.935087554660 -1.4611e-06 8.24e-05 7.87e-08 6 1 TS, DIIS @DF-MCSCF 7: -75.935087790018 -2.3536e-07 2.77e-05 1.51e-08 7 1 TS, DIIS @DF-MCSCF 8: -75.935087835548 -4.5530e-08 1.12e-05 7.19e-09 7 1 TS, DIIS @DF-MCSCF 9: -75.935087840713 -5.1651e-09 4.89e-06 1.08e-08 5 1 TS, DIIS @DF-MCSCF has converged! @DF-MCSCF Final Energy: -75.935087840713337 Computing CI Natural Orbitals ==> Energetics <== SCF energy = -75.633198199341408 Total MCSCF energy = -75.935087840713337 ==> MCSCF root 0 information <== MCSCF Root 0 energy = -75.935087840713337 Active Space Natural occupation numbers: A 1.857549 A 1.843503 A 0.161870 A 0.137079 The 20 most important determinants: * 1 0.925725 ( 0, 0) 4AX 5AX * 2 -0.191414 ( 1, 1) 4AX 6AX * 3 -0.164155 ( 4, 4) 5AX 7AX * 4 0.129639 ( 1, 4) 4AA 5AB 6AA 7AB * 5 0.129639 ( 4, 1) 4AB 5AA 6AB 7AA * 6 0.113767 ( 2, 3) 4AB 5AA 6AA 7AB * 7 0.113767 ( 3, 2) 4AA 5AB 6AB 7AA * 8 -0.088474 ( 2, 2) 5AX 6AX * 9 0.080064 ( 5, 5) 6AX 7AX * 10 -0.071705 ( 3, 3) 4AX 7AX * 11 0.015872 ( 0, 5) 4AA 5AA 6AB 7AB * 12 0.015872 ( 5, 0) 4AB 5AB 6AA 7AA * 13 -0.004916 ( 1, 5) 4AA 6AX 7AB * 14 -0.004916 ( 5, 1) 4AB 6AX 7AA * 15 -0.002748 ( 4, 5) 5AA 6AB 7AX * 16 -0.002748 ( 5, 4) 5AB 6AA 7AX * 17 0.000725 ( 0, 1) 4AX 5AA 6AB * 18 0.000725 ( 1, 0) 4AX 5AB 6AA * 19 -0.000332 ( 0, 4) 4AA 5AX 7AB * 20 -0.000332 ( 4, 0) 4AB 5AX 7AA Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the CASSCF density matrix Nuclear Dipole Moment: [e a0] X: 0.8317 Y: 1.1768 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.5115 Y: -0.7237 Z: -0.0000 Dipole Moment: [e a0] X: 0.3202 Y: 0.4531 Z: -0.0000 Total: 0.5548 Dipole Moment: [D] X: 0.8139 Y: 1.1516 Z: -0.0000 Total: 1.4102 Psi4 stopped on: Friday, 19 February 2021 09:39PM Psi4 wall time for execution: 0:00:01.77 *** Psi4 exiting successfully. 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