Scratch directory: /tmp/ *** tstart() called on MBP-de-Bruno *** at Thu May 7 10:47:03 2020 => Loading Basis Set <= Name: CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1, 4 entry C line 138 file /Users/bsenjean/Git_repositories/psi4/objdir/stage/share/psi4/basis/cc-pvdz.gbs atoms 2-3, 5-6 entry H line 22 file /Users/bsenjean/Git_repositories/psi4/objdir/stage/share/psi4/basis/cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, 1907 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: Cs Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C 0.666993733459 0.000718074423 -0.000000000000 12.000000000000 H 1.239186342779 -0.929367737661 -0.000000000000 1.007825032230 H 1.239186342779 0.930803886507 -0.000000000000 1.007825032230 C -0.667006266541 0.000718074423 -0.000000000000 12.000000000000 H -1.239111728154 -0.009268063555 0.930085812084 1.007825032230 H -1.239111728154 -0.009268063555 -0.930085812084 1.007825032230 Running in c1 symmetry. Rotational constants: A = 4.83378 B = 0.90579 C = 0.90578 [cm^-1] Rotational constants: A = 144913.19053 B = 27154.77198 C = 27154.55981 [MHz] Nuclear repulsion = 33.222235997647125 Charge = 0 Multiplicity = 1 Electrons = 16 Nalpha = 8 Nbeta = 8 ==> 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: CC-PVDZ Blend: CC-PVDZ Number of shells: 24 Number of basis function: 48 Number of Cartesian functions: 50 Spherical Harmonics?: true Max angular momentum: 2 ==> Integral Setup <== Using in-core PK algorithm. Calculation information: Number of atoms: 6 Number of AO shells: 24 Number of primitives: 64 Number of atomic orbitals: 50 Number of basis functions: 48 Integral cutoff 1.00e-12 Number of threads: 1 Performing in-core PK Using 1384152 doubles for integral storage. We computed 45150 shell quartets total. Whereas there are 45150 unique shell quartets. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 1430 Schwarz Cutoff: 1E-12 OpenMP threads: 1 Minimum eigenvalue in the overlap matrix is 5.0253509869E-03. Reciprocal condition number of the overlap matrix is 1.0659069497E-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 48 48 ------------------------- Total 48 48 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @RHF iter SAD: -77.30551913574681 -7.73055e+01 0.00000e+00 @RHF iter 1: -77.74403429508929 -4.38515e-01 8.18195e-03 DIIS @RHF iter 2: -77.81524377776627 -7.12095e-02 3.52019e-03 DIIS @RHF iter 3: -77.83180692329717 -1.65631e-02 6.51873e-04 DIIS @RHF iter 4: -77.83315146625337 -1.34454e-03 1.77754e-04 DIIS @RHF iter 5: -77.83331087724662 -1.59411e-04 9.10493e-05 DIIS @RHF iter 6: -77.83334303383084 -3.21566e-05 1.32940e-05 DIIS @RHF iter 7: -77.83334408123143 -1.04740e-06 2.62115e-06 DIIS @RHF iter 8: -77.83334411807580 -3.68444e-08 6.03232e-07 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -11.370571 2A -11.118374 3A -1.046473 4A -0.799639 5A -0.657015 6A -0.574835 7A -0.525807 8A -0.224463 Virtual: 9A 0.021856 10A 0.185788 11A 0.237418 12A 0.245511 13A 0.291951 14A 0.430188 15A 0.582886 16A 0.687216 17A 0.707237 18A 0.748398 19A 0.778341 20A 0.793097 21A 0.801397 22A 0.854773 23A 0.929597 24A 0.947646 25A 1.055297 26A 1.106884 27A 1.194439 28A 1.299784 29A 1.562613 30A 1.624273 31A 1.636344 32A 1.691614 33A 1.770091 34A 1.811276 35A 1.904692 36A 1.951296 37A 1.963808 38A 1.979252 39A 2.135658 40A 2.356504 41A 2.372490 42A 2.396506 43A 2.472881 44A 2.641715 45A 2.757578 46A 2.899345 47A 2.901241 48A 2.975310 Final Occupation by Irrep: A DOCC [ 8 ] @RHF Final Energy: -77.83334411807580 => Energetics <= Nuclear Repulsion Energy = 33.2222359976471253 One-Electron Energy = -169.4768069394431791 Two-Electron Energy = 58.4212268237202608 Total Energy = -77.8333441180758001 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: 0.0001 Y: -0.0160 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 1.1270 Y: 0.0033 Z: 0.0000 Dipole Moment: [e a0] X: 1.1272 Y: -0.0127 Z: 0.0000 Total: 1.1272 Dipole Moment: [D] X: 2.8650 Y: -0.0322 Z: 0.0000 Total: 2.8652 *** tstop() called on MBP-de-Bruno at Thu May 7 10:47:04 2020 Module time: user time = 0.50 seconds = 0.01 minutes system time = 0.01 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 18.11 seconds = 0.30 minutes system time = 3.86 seconds = 0.06 minutes total time = 797 seconds = 13.28 minutes ==> Orthogonalize Orbitals Between Different Geometries <== 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: 6 Number of AO shells: 24 Number of SO shells: 24 Number of primitives: 64 Number of atomic orbitals: 50 Number of basis functions: 48 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 48 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 536810 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 = 2 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 = 26 REF SYM = AUTO IOPEN = NO EX ALLOW = 1 1 STATE AVERAGE = 0(0.50) 1(0.50) ==> CI Orbital and Space information <== ------------------------------------ Space Total A ------------------------------------ Nso 48 48 Nmo 48 48 Ndocc 8 8 Nsocc 0 0 ------------------------------------ MCSCF Spaces ------------------------------------ Frozen DOCC 2 2 Restricted DOCC 5 5 Active 2 2 Restricted UOCC 39 39 Frozen UOCC 0 0 ------------------------------------ ==> Setting up CI strings <== There are 2 alpha and 2 beta strings The CI space requires 4 (4.00E+00) determinants and 1 blocks ==> Setting up MCSCF integrals <== Using in-core PK algorithm. Calculation information: Number of atoms: 6 Number of AO shells: 24 Number of primitives: 64 Number of atomic orbitals: 50 Number of basis functions: 48 Integral cutoff 1.00e-12 Number of threads: 1 Performing in-core PK Using 1384152 doubles for integral storage. We computed 45150 shell quartets total. Whereas there are 45150 unique shell quartets. ==> DiskJK: Disk-Based J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Memory [MiB]: 1525 Schwarz Cutoff: 1E-12 OpenMP threads: 1 ==> Starting MCSCF iterations <== Iter Total Energy Delta E Orb RMS CI RMS NCI NORB (sem_iter): H0block_->H0b_diag[1][1] - H0block_->H0b_diag[2][1] = 0.707107 - -0.707107 = 1.414214 > 1.0E-8 @MCSCF 1: -75.941425123908 1.8919e+00 1.73e-01 1.44e-14 1 1 Initial CI Warning! Maxstep = 5.27, scaling to 0.50 @MCSCF 2: -76.129977314343 -1.8855e-01 1.59e-01 7.93e-15 1 1 TS Warning! Maxstep = 9.94, scaling to 0.50 @MCSCF 3: -76.219437328734 -8.9460e-02 1.50e-01 7.33e-15 2 1 TS Warning! Maxstep = 20.21, scaling to 0.50 @MCSCF 4: -76.475433628403 -2.5600e-01 1.43e-01 6.27e-15 2 1 TS Warning! Maxstep = 3.76, scaling to 0.50 @MCSCF 5: -76.812261705787 -3.3683e-01 1.27e-01 6.08e-15 1 1 TS Warning! Maxstep = 1.10, scaling to 0.50 @MCSCF 6: -77.331252288787 -5.1899e-01 7.70e-02 1.48e-14 2 1 TS Warning! Maxstep = 6.70, scaling to 0.50 @MCSCF 7: -77.379528378382 -4.8276e-02 7.28e-02 3.73e-14 1 1 TS Warning! Maxstep = 1.75, scaling to 0.50 @MCSCF 8: -77.568399870384 -1.8887e-01 5.55e-02 6.78e-15 1 1 TS @MCSCF 9: -77.783343891398 -2.1494e-01 2.30e-02 3.34e-14 2 1 TS @MCSCF 10: -77.847464348376 -6.4120e-02 1.21e-02 1.50e-14 2 1 TS @MCSCF 11: -77.866006824858 -1.8542e-02 7.01e-03 1.47e-14 1 1 TS, DIIS @MCSCF 12: -77.871270270018 -5.2634e-03 3.90e-03 1.51e-14 1 1 TS, DIIS @MCSCF 13: -77.873187213689 -1.9169e-03 3.00e-03 1.51e-14 1 1 TS, DIIS @MCSCF 14: -77.874138788101 -9.5157e-04 1.38e-03 1.50e-14 1 1 TS, DIIS @MCSCF 15: -77.874265887616 -1.2710e-04 5.45e-04 1.50e-14 1 1 TS, DIIS @MCSCF 16: -77.874317281436 -5.1394e-05 2.85e-04 1.48e-14 1 1 TS, DIIS @MCSCF 17: -77.874329866446 -1.2585e-05 1.16e-04 1.53e-14 1 1 TS, DIIS @MCSCF 18: -77.874333028218 -3.1618e-06 5.76e-05 1.51e-14 1 1 TS, DIIS @MCSCF 19: -77.874333431487 -4.0327e-07 2.34e-05 1.51e-14 1 1 TS, DIIS @MCSCF 20: -77.874333584231 -1.5274e-07 6.67e-06 1.49e-14 1 1 TS, DIIS @MCSCF 21: -77.874333590250 -6.0187e-09 3.09e-06 1.50e-14 1 1 TS, DIIS @MCSCF has converged! @MCSCF Final Energy: -77.874333590249790 Computing CI Semicanonical Orbitals ==> Energetics <== SCF energy = -77.833344118075800 Total MCSCF energy = -77.874333590249790 ==> MCSCF root 0 information <== MCSCF Root 0 energy = -77.927638452062354 Active Space Natural occupation numbers: A 1.000005 A 0.999995 The 4 most important determinants: * 1 -0.707107 ( 1, 0) 8AB 9AA * 2 -0.707107 ( 0, 1) 8AA 9AB * 3 -0.000005 ( 0, 0) 8AX * 4 0.000002 ( 1, 1) 9AX ==> MCSCF root 1 information <== MCSCF Root 1 energy = -77.821028728437227 Active Space Natural occupation numbers: A 1.998711 A 0.001289 The 4 most important determinants: * 1 -0.999678 ( 0, 0) 8AX * 2 0.025384 ( 1, 1) 9AX * 3 0.000004 ( 1, 0) 8AB 9AA * 4 0.000004 ( 0, 1) 8AA 9AB 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: 0.0001 Y: -0.0160 Z: 0.0000 Electronic Dipole Moment: [e a0] X: -0.5938 Y: 0.0124 Z: -0.0000 Dipole Moment: [e a0] X: -0.5936 Y: -0.0036 Z: -0.0000 Total: 0.5936 Dipole Moment: [D] X: -1.5088 Y: -0.0091 Z: -0.0001 Total: 1.5089