Scratch directory: /tmp/ *** tstart() called on MBP-de-Bruno *** at Wed May 6 15:03:15 2020 => Loading Basis Set <= Name: 3-21G Role: ORBITAL Keyword: BASIS atoms 1-2 entry H line 21 file /Users/bsenjean/Git_repositories/psi4/objdir/stage/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 DF. 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 => Loading Basis Set <= Name: (3-21G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry H line 18 file /Users/bsenjean/Git_repositories/psi4/objdir/stage/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.366 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 375 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (3-21G AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 12 Number of basis function: 40 Number of Cartesian functions: 40 Spherical Harmonics?: false Max angular momentum: 2 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]| @DF-RHF iter SAD: -0.81959850429152 -8.19599e-01 0.00000e+00 @DF-RHF iter 1: -1.09057168138857 -2.70973e-01 1.17621e-02 DIIS @DF-RHF iter 2: -1.09137331978273 -8.01638e-04 1.78560e-03 DIIS @DF-RHF iter 3: -1.09139222725093 -1.89075e-05 1.57515e-07 DIIS @DF-RHF iter 4: -1.09139222725108 -1.46549e-13 8.29310e-12 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -0.522938 Virtual: 1B1u 0.188108 2Ag 1.067641 2B1u 1.298658 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 1, 0, 0, 0, 0, 0, 0, 0 ] @DF-RHF Final Energy: -1.09139222725108 => Energetics <= Nuclear Repulsion Energy = 0.5291772106699998 One-Electron Energy = -2.1952619381541658 Two-Electron Energy = 0.5746925002330907 Total Energy = -1.0913922272510752 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 MBP-de-Bruno at Wed May 6 15:03:15 2020 Module time: user time = 0.24 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 0.24 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: -1.107172595412 -1.5780e-02 2.61e-02 1.95e-15 1 1 Initial CI @MCSCF 2: -1.119210116771 -1.2038e-02 2.38e-02 4.09e-16 2 1 TS @MCSCF 3: -1.120147862098 -9.3775e-04 8.21e-03 1.57e-15 1 1 TS @MCSCF 4: -1.120261496259 -1.1363e-04 2.72e-03 1.15e-15 1 1 TS, DIIS @MCSCF 5: -1.120275703769 -1.4208e-05 9.23e-04 2.84e-15 1 1 TS, DIIS @MCSCF 6: -1.120277624609 -1.9208e-06 2.63e-04 4.40e-15 2 1 TS, DIIS @MCSCF 7: -1.120277708828 -8.4219e-08 1.71e-04 3.66e-15 2 1 TS, DIIS @MCSCF 8: -1.120277767817 -5.8990e-08 7.03e-08 1.94e-15 2 1 TS, DIIS @MCSCF has converged! @MCSCF Final Energy: -1.120277767817416 Computing CI Semicanonical Orbitals ==> Energetics <== SCF energy = -1.091392227251075 Total MCSCF energy = -1.120277767817416 ==> MCSCF root 0 information <== MCSCF Root 0 energy = -1.120277767817417 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 Scratch directory: /tmp/ *** tstart() called on MBP-de-Bruno *** at Wed May 6 15:03:15 2020 => Loading Basis Set <= Name: 3-21G Role: ORBITAL Keyword: BASIS atoms 1-2 entry H line 21 file /Users/bsenjean/Git_repositories/psi4/objdir/stage/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 DF. 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 => Loading Basis Set <= Name: (3-21G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry H line 18 file /Users/bsenjean/Git_repositories/psi4/objdir/stage/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.366 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 375 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (3-21G AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 12 Number of basis function: 40 Number of Cartesian functions: 40 Spherical Harmonics?: false Max angular momentum: 2 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]| @DF-RHF iter SAD: -0.80076645276171 -8.00766e-01 0.00000e+00 @DF-RHF iter 1: -1.07142976589425 -2.70663e-01 1.03380e-02 DIIS @DF-RHF iter 2: -1.07203869467278 -6.08929e-04 1.59248e-03 DIIS @DF-RHF iter 3: -1.07205348826148 -1.47936e-05 1.04983e-07 DIIS @DF-RHF iter 4: -1.07205348826154 -6.39488e-14 3.85770e-12 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -0.500798 Virtual: 1B1u 0.160538 2Ag 1.120200 2B1u 1.246614 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 1, 0, 0, 0, 0, 0, 0, 0 ] @DF-RHF Final Energy: -1.07205348826154 => Energetics <= Nuclear Repulsion Energy = 0.4810701915181821 One-Electron Energy = -2.1046510767242443 Two-Electron Energy = 0.5515273969445182 Total Energy = -1.0720534882615440 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 MBP-de-Bruno at Wed May 6 15:03:15 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 = 0.53 seconds = 0.01 minutes system time = 0.09 seconds = 0.00 minutes total time = 0 seconds = 0.00 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: /tmp/ 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: -1.120277767817 -2.8886e-02 7.03e-08 3.79e-15 1 1 Initial CI @MCSCF 2: -1.120277767817 -9.3259e-15 2.36e-08 2.96e-15 1 1 TS @MCSCF 3: -1.120277767817 -1.3323e-15 8.20e-09 2.69e-15 1 1 TS @MCSCF 4: -1.120277767817 -4.4409e-16 2.90e-09 2.83e-15 1 1 TS, DIIS @MCSCF has converged! @MCSCF Final Energy: -1.120277767817428 Computing CI Semicanonical Orbitals ==> Energetics <== SCF energy = -1.091392227251075 Total MCSCF energy = -1.120277767817428 ==> MCSCF root 0 information <== MCSCF Root 0 energy = -1.120277767817428 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 Scratch directory: /tmp/ 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: -1.104696202037 -3.2643e-02 4.26e-02 7.65e-16 1 1 Initial CI @MCSCF 2: -1.105379554300 -6.8335e-04 7.89e-03 1.18e-15 1 1 TS @MCSCF 3: -1.105411723090 -3.2169e-05 1.79e-03 7.85e-16 1 1 TS @MCSCF 4: -1.105414637445 -2.9144e-06 4.97e-04 7.30e-16 1 1 TS, DIIS @MCSCF 5: -1.105414971282 -3.3384e-07 1.57e-04 1.63e-15 1 1 TS, DIIS @MCSCF 6: -1.105415015553 -4.4271e-08 2.81e-05 1.40e-15 2 1 TS, DIIS @MCSCF 7: -1.105415016443 -8.8999e-10 1.24e-05 4.06e-16 1 1 TS, DIIS @MCSCF 8: -1.105415016659 -2.1577e-10 1.85e-07 7.02e-16 2 1 TS, DIIS @MCSCF has converged! @MCSCF Final Energy: -1.105415016659166 Computing CI Semicanonical Orbitals ==> Energetics <== SCF energy = -1.072053488261544 Total MCSCF energy = -1.105415016659166 ==> MCSCF root 0 information <== MCSCF Root 0 energy = -1.105415016659165 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 Scratch directory: /tmp/ *** tstart() called on MBP-de-Bruno *** at Wed May 6 15:03:15 2020 => Loading Basis Set <= Name: 3-21G Role: ORBITAL Keyword: BASIS atoms 1-2 entry H line 21 file /Users/bsenjean/Git_repositories/psi4/objdir/stage/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 DF. 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 => Loading Basis Set <= Name: (3-21G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry H line 18 file /Users/bsenjean/Git_repositories/psi4/objdir/stage/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.000 GiB; user supplied 0.366 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 1 Memory [MiB]: 375 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (3-21G AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 12 Number of basis function: 40 Number of Cartesian functions: 40 Spherical Harmonics?: false Max angular momentum: 2 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]| @DF-RHF iter SAD: -0.80076645276171 -8.00766e-01 0.00000e+00 @DF-RHF iter 1: -1.07142976589425 -2.70663e-01 1.03380e-02 DIIS @DF-RHF iter 2: -1.07203869467278 -6.08929e-04 1.59248e-03 DIIS @DF-RHF iter 3: -1.07205348826148 -1.47936e-05 1.04983e-07 DIIS @DF-RHF iter 4: -1.07205348826154 -6.39488e-14 3.85770e-12 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -0.500798 Virtual: 1B1u 0.160538 2Ag 1.120200 2B1u 1.246614 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 1, 0, 0, 0, 0, 0, 0, 0 ] @DF-RHF Final Energy: -1.07205348826154 => Energetics <= Nuclear Repulsion Energy = 0.4810701915181821 One-Electron Energy = -2.1046510767242443 Two-Electron Energy = 0.5515273969445182 Total Energy = -1.0720534882615440 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 MBP-de-Bruno at Wed May 6 15:03:16 2020 Module time: user time = 0.22 seconds = 0.00 minutes system time = 0.01 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 0.84 seconds = 0.01 minutes system time = 0.19 seconds = 0.00 minutes total time = 1 seconds = 0.02 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: -1.092452922391 -2.0399e-02 3.20e-02 5.55e-17 1 1 Initial CI @MCSCF 2: -1.104365200688 -1.1912e-02 2.66e-02 4.85e-16 2 1 TS @MCSCF 3: -1.105293841851 -9.2864e-04 8.86e-03 2.01e-15 1 1 TS @MCSCF 4: -1.105400684722 -1.0684e-04 2.87e-03 2.33e-15 1 1 TS, DIIS @MCSCF 5: -1.105413301813 -1.2617e-05 9.49e-04 2.15e-15 1 1 TS, DIIS @MCSCF 6: -1.105414881630 -1.5798e-06 2.84e-04 9.08e-16 2 1 TS, DIIS @MCSCF 7: -1.105414977208 -9.5577e-08 1.56e-04 1.21e-15 2 1 TS, DIIS @MCSCF 8: -1.105415016659 -3.9451e-08 1.37e-07 3.29e-16 2 1 TS, DIIS @MCSCF has converged! @MCSCF Final Energy: -1.105415016659182 Computing CI Semicanonical Orbitals ==> Energetics <== SCF energy = -1.072053488261544 Total MCSCF energy = -1.105415016659182 ==> MCSCF root 0 information <== MCSCF Root 0 energy = -1.105415016659182 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