----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.4a2.dev523 Git: Rev {master} e25656e 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: Wednesday, 06 May 2020 11:18AM Process ID: 51439 Host: Yorks-Mac.local PSIDATADIR: /Users/york/src/psi4new/psi4/share/psi4 Memory: 500.0 MiB Threads: 1 ==> Input File <== -------------------------------------------------------------------------- molecule H2{ H H 1 r } set { reference rhf scf_type pk basis 3-21g active [1,0,0,0,0,1,0,0] restricted_docc [0,0,0,0,0,0,0,0] } H2.r = 1.0 Ecas, wfn = energy('casscf', return_wfn=True) sys.path.insert(0, '..') from ortho_orb import ortho_orbs H2.r = 1.1 Escf, wfnSCF = energy('scf', return_wfn=True) wfnSCF.Ca().copy(ortho_orbs(wfn, wfnSCF, True)) energy('casscf', ref_wfn=wfnSCF) -------------------------------------------------------------------------- Molecule: geometry: Molecule is not complete, please use 'update_geometry' once all variables are set. Molecule: Setting geometry variable r to 1.000000 Scratch directory: /Users/york/scratch/psi4/ *** tstart() called on Yorks-Mac.local *** at Wed May 6 11:18:31 2020 => Loading Basis Set <= Name: 3-21G Role: ORBITAL Keyword: BASIS atoms 1-2 entry H line 21 file /Users/york/src/psi4new/psi4/share/psi4/basis/3-21g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H 0.000000000000 0.000000000000 -0.500000000000 1.007825032230 H 0.000000000000 0.000000000000 0.500000000000 1.007825032230 Running in d2h symmetry. Rotational constants: A = ************ B = 33.45348 C = 33.45348 [cm^-1] Rotational constants: A = ************ B = 1002910.21295 C = 1002910.21295 [MHz] Nuclear repulsion = 0.529177210670000 Charge = 0 Multiplicity = 1 Electrons = 2 Nalpha = 1 Nbeta = 1 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: 3-21G Blend: 3-21G Number of shells: 4 Number of basis function: 4 Number of Cartesian functions: 4 Spherical Harmonics?: false Max angular momentum: 0 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 4 Number of primitives: 6 Number of atomic orbitals: 4 Number of basis functions: 4 Integral cutoff 1.00e-12 Number of threads: 1 Performing in-core PK Using 110 doubles for integral storage. We computed 55 shell quartets total. Whereas there are 55 unique shell quartets. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 375 Schwarz Cutoff: 1E-12 OpenMP threads: 1 Minimum eigenvalue in the overlap matrix is 2.8862558781E-01. Reciprocal condition number of the overlap matrix is 1.6865133997E-01. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 2 2 B1g 0 0 B2g 0 0 B3g 0 0 Au 0 0 B1u 2 2 B2u 0 0 B3u 0 0 ------------------------- Total 4 4 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -0.81959939795541 -8.19599e-01 0.00000e+00 @RHF iter 1: -1.09056627175515 -2.70967e-01 1.17570e-02 DIIS @RHF iter 2: -1.09136719143617 -8.00920e-04 1.78433e-03 DIIS @RHF iter 3: -1.09138607122380 -1.88798e-05 1.53802e-07 DIIS @RHF iter 4: -1.09138607122394 -1.40776e-13 7.91666e-12 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -0.522934 Virtual: 1B1u 0.188093 2Ag 1.067631 2B1u 1.298703 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 1, 0, 0, 0, 0, 0, 0, 0 ] @RHF Final Energy: -1.09138607122394 => Energetics <= Nuclear Repulsion Energy = 0.5291772106699998 One-Electron Energy = -2.1952583181307785 Two-Electron Energy = 0.5746950362368396 Total Energy = -1.0913860712239392 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: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on Yorks-Mac.local at Wed May 6 11:18:31 2020 Module time: user time = 0.23 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 0.23 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 1 Number of atoms: 2 Number of AO shells: 4 Number of SO shells: 2 Number of primitives: 6 Number of atomic orbitals: 4 Number of basis functions: 4 Number of irreps: 8 Integral cutoff 1.00e-12 Number of functions per irrep: [ 2 0 0 0 0 2 0 0 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 31 non-zero two-electron integrals. Stored in file 33. MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 1 Number of atoms: 2 Number of AO shells: 4 Number of SO shells: 2 Number of primitives: 6 Number of atomic orbitals: 4 Number of basis functions: 4 Number of irreps: 8 Integral cutoff 1.00e-12 Number of functions per irrep: [ 2 0 0 0 0 2 0 0 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 31 non-zero two-electron integrals. Stored in file 33. --------------------------------------------------------- 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 = 2 H0 BLOCKSIZE = 1000 VAL EX LEVEL = 0 H0 GUESS SIZE = 1000 H0COUPLINGSIZE = 0 H0 COUPLING = NO MAXITER = 12 NUM PRINT = 20 NUM ROOTS = 1 ICORE = 1 PRINT LVL = 1 FCI = YES R CONV = 1.00e-07 MIXED = YES E CONV = 1.00e-06 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 = 13 REF SYM = AUTO IOPEN = NO EX ALLOW = 1 1 STATE AVERAGE = 0(1.00) ==> CI Orbital and Space information <== ------------------------------------------------------------------------------ Space Total Ag B1g B2g B3g Au B1u B2u B3u ------------------------------------------------------------------------------ Nso 4 2 0 0 0 0 2 0 0 Nmo 4 2 0 0 0 0 2 0 0 Ndocc 1 1 0 0 0 0 0 0 0 Nsocc 0 0 0 0 0 0 0 0 0 ------------------------------------------------------------------------------ MCSCF Spaces ------------------------------------------------------------------------------ Frozen DOCC 0 0 0 0 0 0 0 0 0 Restricted DOCC 0 0 0 0 0 0 0 0 0 Active 2 1 0 0 0 0 1 0 0 Restricted UOCC 2 1 0 0 0 0 1 0 0 Frozen UOCC 0 0 0 0 0 0 0 0 0 ------------------------------------------------------------------------------ ==> Setting up CI strings <== There are 2 alpha and 2 beta strings The CI space requires 2 (2.00E+00) determinants and 2 blocks ==> Setting up MCSCF integrals <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 4 Number of primitives: 6 Number of atomic orbitals: 4 Number of basis functions: 4 Integral cutoff 1.00e-12 Number of threads: 1 Performing in-core PK Using 110 doubles for integral storage. We computed 55 shell quartets total. Whereas there are 55 unique shell quartets. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 400 Schwarz Cutoff: 1E-12 OpenMP threads: 1 ==> Starting MCSCF iterations <== Iter Total Energy Delta E Orb RMS CI RMS NCI NORB @MCSCF 1: -1.107174453517 -1.5788e-02 2.61e-02 2.78e-17 1 1 Initial CI @MCSCF 2: -1.119210100964 -1.2036e-02 2.38e-02 7.43e-16 2 1 TS @MCSCF 3: -1.120147860420 -9.3776e-04 8.21e-03 2.18e-15 1 1 TS @MCSCF 4: -1.120261496063 -1.1364e-04 2.72e-03 9.45e-16 1 1 TS, DIIS @MCSCF 5: -1.120275703744 -1.4208e-05 9.23e-04 2.22e-15 1 1 TS, DIIS @MCSCF 6: -1.120277624600 -1.9209e-06 2.63e-04 1.71e-16 2 1 TS, DIIS @MCSCF 7: -1.120277708814 -8.4213e-08 1.71e-04 1.29e-15 2 1 TS, DIIS @MCSCF 8: -1.120277767817 -5.9004e-08 7.04e-08 3.31e-15 2 1 TS, DIIS @MCSCF has converged! @MCSCF Final Energy: -1.120277767817417 Computing CI Semicanonical Orbitals ==> Energetics <== SCF energy = -1.091386071223939 Total MCSCF energy = -1.120277767817417 ==> MCSCF root 0 information <== MCSCF Root 0 energy = -1.120277767817418 Active Space Natural occupation numbers: Ag 1.944004 B1u 0.055996 The 2 most important determinants: * 1 -0.985902 ( 0, 0) 1AgX * 2 0.167326 ( 1, 1) 1B1uX 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: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Molecule: Setting geometry variable r to 1.100000 Scratch directory: /Users/york/scratch/psi4/ *** tstart() called on Yorks-Mac.local *** at Wed May 6 11:18:31 2020 => Loading Basis Set <= Name: 3-21G Role: ORBITAL Keyword: BASIS atoms 1-2 entry H line 21 file /Users/york/src/psi4new/psi4/share/psi4/basis/3-21g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 500 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- H 0.000000000000 0.000000000000 -0.550000000000 1.007825032230 H 0.000000000000 0.000000000000 0.550000000000 1.007825032230 Running in d2h symmetry. Rotational constants: A = ************ B = 27.64751 C = 27.64751 [cm^-1] Rotational constants: A = ************ B = 828851.41566 C = 828851.41566 [MHz] Nuclear repulsion = 0.481070191518182 Charge = 0 Multiplicity = 1 Electrons = 2 Nalpha = 1 Nbeta = 1 ==> Algorithm <== SCF Algorithm Type is PK. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: 3-21G Blend: 3-21G Number of shells: 4 Number of basis function: 4 Number of Cartesian functions: 4 Spherical Harmonics?: false Max angular momentum: 0 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 4 Number of primitives: 6 Number of atomic orbitals: 4 Number of basis functions: 4 Integral cutoff 1.00e-12 Number of threads: 1 Performing in-core PK Using 110 doubles for integral storage. We computed 55 shell quartets total. Whereas there are 55 unique shell quartets. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 375 Schwarz Cutoff: 1E-12 OpenMP threads: 1 Minimum eigenvalue in the overlap matrix is 2.9053982516E-01. Reciprocal condition number of the overlap matrix is 1.6995998470E-01. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- Ag 2 2 B1g 0 0 B2g 0 0 B3g 0 0 Au 0 0 B1u 2 2 B2u 0 0 B3u 0 0 ------------------------- Total 4 4 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -0.80076844677469 -8.00768e-01 0.00000e+00 @RHF iter 1: -1.07142306498087 -2.70655e-01 1.03287e-02 DIIS @RHF iter 2: -1.07203089214086 -6.07827e-04 1.59047e-03 DIIS @RHF iter 3: -1.07204564780046 -1.47557e-05 1.06278e-07 DIIS @RHF iter 4: -1.07204564780053 -6.55032e-14 3.96139e-12 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -0.500793 Virtual: 1B1u 0.160518 2Ag 1.120170 2B1u 1.246633 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 1, 0, 0, 0, 0, 0, 0, 0 ] @RHF Final Energy: -1.07204564780053 => Energetics <= Nuclear Repulsion Energy = 0.4810701915181818 One-Electron Energy = -2.1046464207050994 Two-Electron Energy = 0.5515305813863906 Total Energy = -1.0720456478005271 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: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on Yorks-Mac.local at Wed May 6 11:18:32 2020 Module time: user time = 0.23 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 0.59 seconds = 0.01 minutes system time = 0.07 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes ==> Orthogonalize Orbitals Between Different Geometries <== Testing frozen orbitals ... Pass Preparing orbitals of subspaces ... Done Orthogonalizing orbitals of subspaces ... Done Combining orbitals of subspaces ... Done Semicanonicalizing orbitals ... Done Scratch directory: /Users/york/scratch/psi4/ MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 1 Number of atoms: 2 Number of AO shells: 4 Number of SO shells: 2 Number of primitives: 6 Number of atomic orbitals: 4 Number of basis functions: 4 Number of irreps: 8 Integral cutoff 1.00e-12 Number of functions per irrep: [ 2 0 0 0 0 2 0 0 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 31 non-zero two-electron integrals. Stored in file 33. --------------------------------------------------------- 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 = 2 H0 BLOCKSIZE = 1000 VAL EX LEVEL = 0 H0 GUESS SIZE = 1000 H0COUPLINGSIZE = 0 H0 COUPLING = NO MAXITER = 12 NUM PRINT = 20 NUM ROOTS = 1 ICORE = 1 PRINT LVL = 1 FCI = YES R CONV = 1.00e-07 MIXED = YES E CONV = 1.00e-06 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 = 13 REF SYM = AUTO IOPEN = NO EX ALLOW = 1 1 STATE AVERAGE = 0(1.00) ==> CI Orbital and Space information <== ------------------------------------------------------------------------------ Space Total Ag B1g B2g B3g Au B1u B2u B3u ------------------------------------------------------------------------------ Nso 4 2 0 0 0 0 2 0 0 Nmo 4 2 0 0 0 0 2 0 0 Ndocc 1 1 0 0 0 0 0 0 0 Nsocc 0 0 0 0 0 0 0 0 0 ------------------------------------------------------------------------------ MCSCF Spaces ------------------------------------------------------------------------------ Frozen DOCC 0 0 0 0 0 0 0 0 0 Restricted DOCC 0 0 0 0 0 0 0 0 0 Active 2 1 0 0 0 0 1 0 0 Restricted UOCC 2 1 0 0 0 0 1 0 0 Frozen UOCC 0 0 0 0 0 0 0 0 0 ------------------------------------------------------------------------------ ==> Setting up CI strings <== There are 2 alpha and 2 beta strings The CI space requires 2 (2.00E+00) determinants and 2 blocks ==> Setting up MCSCF integrals <== Using in-core PK algorithm. Calculation information: Number of atoms: 2 Number of AO shells: 4 Number of primitives: 6 Number of atomic orbitals: 4 Number of basis functions: 4 Integral cutoff 1.00e-12 Number of threads: 1 Performing in-core PK Using 110 doubles for integral storage. We computed 55 shell quartets total. Whereas there are 55 unique shell quartets. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 400 Schwarz Cutoff: 1E-12 OpenMP threads: 1 ==> Starting MCSCF iterations <== Iter Total Energy Delta E Orb RMS CI RMS NCI NORB @MCSCF 1: -1.104696202035 -3.2651e-02 4.26e-02 2.44e-15 1 1 Initial CI @MCSCF 2: -1.105379554299 -6.8335e-04 7.89e-03 1.68e-15 1 1 TS @MCSCF 3: -1.105411723090 -3.2169e-05 1.79e-03 1.49e-16 1 1 TS @MCSCF 4: -1.105414637445 -2.9144e-06 4.97e-04 1.15e-15 1 1 TS, DIIS @MCSCF 5: -1.105414971282 -3.3384e-07 1.57e-04 1.09e-15 1 1 TS, DIIS @MCSCF 6: -1.105415015553 -4.4271e-08 2.81e-05 2.23e-15 2 1 TS, DIIS @MCSCF 7: -1.105415016443 -8.8999e-10 1.24e-05 3.65e-15 1 1 TS, DIIS @MCSCF 8: -1.105415016659 -2.1577e-10 1.85e-07 2.79e-15 2 1 TS, DIIS @MCSCF has converged! @MCSCF Final Energy: -1.105415016659167 Computing CI Semicanonical Orbitals ==> Energetics <== SCF energy = -1.072045647800527 Total MCSCF energy = -1.105415016659167 ==> MCSCF root 0 information <== MCSCF Root 0 energy = -1.105415016659167 Active Space Natural occupation numbers: Ag 1.925439 B1u 0.074561 The 2 most important determinants: * 1 0.981183 ( 0, 0) 1AgX * 2 -0.193081 ( 1, 1) 1B1uX 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: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Psi4 stopped on: Wednesday, 06 May 2020 11:18AM Psi4 wall time for execution: 0:00:00.88 *** Psi4 exiting successfully. 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