Threads set to 1 by Python driver. Memory set to 14.000 GiB by Python driver. Scratch directory: X:\psi4\Be5\scr/ Scratch directory: X:\psi4\Be5\scr/ gradient() will perform analytic gradient computation. *** tstart() called on GILESIII *** at Tue Oct 26 15:30:16 2021 => Loading Basis Set <= Name: AUG-CC-PVDZ Role: ORBITAL Keyword: BASIS atoms 1-5 entry BE line 107 file C:\Users\Chris\Anaconda3\envs\psi4\lib\share\psi4\basis\aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 1 Threads, -2048 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- BE -1.060080000000 -0.643440000000 -0.010800000000 9.012183065000 BE -0.027280000000 1.239760000000 0.011700000000 9.012183065000 BE 1.087320000000 -0.596340000000 -0.000900000000 9.012183065000 BE -0.007680000000 -0.016740000000 1.753700000000 9.012183065000 BE 0.007720000000 0.016760000000 -1.753700000000 9.012183065000 Running in c1 symmetry. Rotational constants: A = 0.40543 B = 0.22115 C = 0.22114 [cm^-1] Rotational constants: A = 12154.58878 B = 6629.77519 C = 6629.71120 [MHz] Nuclear repulsion = 37.890256065938544 Charge = 0 Multiplicity = 1 Electrons = 20 Nalpha = 10 Nbeta = 10 ==> Algorithm <== SCF Algorithm Type is DIRECT. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-10 Density threshold = 1.00e-10 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVDZ Blend: AUG-CC-PVDZ Number of shells: 45 Number of basis functions: 115 Number of Cartesian functions: 125 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (AUG-CC-PVDZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-5 entry BE line 96 file C:\Users\Chris\Anaconda3\envs\psi4\lib\share\psi4\basis\def2-universal-jkfit.gbs Starting with a DF guess... ==> Integral Setup <== DFHelper Memory: AOs need 0.028 GiB; user supplied 10.500 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]: 10752 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 0.0000 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVDZ AUX) Blend: DEF2-UNIVERSAL-JKFIT Number of shells: 85 Number of basis functions: 255 Number of Cartesian functions: 300 Spherical Harmonics?: true Max angular momentum: 3 Minimum eigenvalue in the overlap matrix is 7.9856068121E-05. Reciprocal condition number of the overlap matrix is 6.8536315803E-06. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 115 115 ------------------------- Total 115 115 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -72.06616810839047 -7.20662e+01 0.00000e+00 @DF-RHF iter 1: -72.68776164078810 -6.21594e-01 4.10915e-03 DIIS @DF-RHF iter 2: -72.87700036087537 -1.89239e-01 1.97393e-03 DIIS @DF-RHF iter 3: -72.93258366349149 -5.55833e-02 1.53511e-04 DIIS @DF-RHF iter 4: -72.93360773956738 -1.02408e-03 6.80789e-05 DIIS @DF-RHF iter 5: -72.93386859917109 -2.60860e-04 2.49803e-05 DIIS @DF-RHF iter 6: -72.93391464870362 -4.60495e-05 5.86219e-06 DIIS @DF-RHF iter 7: -72.93391714205077 -2.49335e-06 1.76152e-06 DIIS @DF-RHF iter 8: -72.93391735833096 -2.16280e-07 7.40984e-07 DIIS @DF-RHF iter 9: -72.93391740973532 -5.14044e-08 2.90983e-07 DIIS @DF-RHF iter 10: -72.93391741346761 -3.73230e-09 1.82125e-07 DIIS @DF-RHF iter 11: -72.93391741519670 -1.72909e-09 4.91185e-08 DIIS @DF-RHF iter 12: -72.93391741539824 -2.01538e-10 2.07541e-08 DIIS @DF-RHF iter 13: -72.93391741541552 -1.72804e-11 9.56997e-09 DIIS @DF-RHF iter 14: -72.93391741542173 -6.21014e-12 4.86489e-09 DIIS @DF-RHF iter 15: -72.93391741542443 -2.70006e-12 4.09600e-09 DIIS @DF-RHF iter 16: -72.93391741542992 -5.48539e-12 2.41279e-09 DIIS @DF-RHF iter 17: -72.93391741543272 -2.79954e-12 2.89557e-10 DIIS @DF-RHF iter 18: -72.93391741543336 -6.39488e-13 5.34550e-11 DIIS DF guess converged. ==> DirectJK: Integral-Direct J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Integrals threads: 1 Schwarz Cutoff: 1E-12 @RHF iter 19: -72.93400393649296 -7.29340e+01 3.29554e-06 DIIS @RHF iter 20: -72.93400406784859 -1.31356e-07 8.24099e-07 DIIS @RHF iter 21: -72.93400407858955 -1.07410e-08 2.85388e-07 DIIS @RHF iter 22: -72.93400408046132 -1.87177e-09 8.82584e-08 DIIS @RHF iter 23: -72.93400408093923 -4.77911e-10 4.09762e-08 DIIS @RHF iter 24: -72.93400408111238 -1.73145e-10 1.49447e-08 DIIS @RHF iter 25: -72.93400408113661 -2.42295e-11 3.49808e-09 DIIS @RHF iter 26: -72.93400408113750 -8.95284e-13 1.29454e-09 DIIS @RHF iter 27: -72.93400408113803 -5.25802e-13 2.81439e-10 DIIS @RHF iter 28: -72.93400408113779 2.41585e-13 5.38776e-11 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -4.740666 2A -4.740609 3A -4.710303 4A -4.709693 5A -4.709692 6A -0.609825 7A -0.385983 8A -0.302784 9A -0.302782 10A -0.218569 Virtual: 11A -0.013166 12A -0.013164 13A -0.000466 14A 0.000115 15A 0.016462 16A 0.016667 17A 0.016667 18A 0.025403 19A 0.025403 20A 0.029818 21A 0.033054 22A 0.040895 23A 0.040896 24A 0.046861 25A 0.046861 26A 0.048137 27A 0.048416 28A 0.048927 29A 0.048927 30A 0.050781 31A 0.050782 32A 0.082639 33A 0.085149 34A 0.085150 35A 0.102680 36A 0.109878 37A 0.145177 38A 0.145179 39A 0.183701 40A 0.189917 41A 0.189921 42A 0.215693 43A 0.220654 44A 0.220655 45A 0.225814 46A 0.238204 47A 0.238206 48A 0.251504 49A 0.282207 50A 0.282210 51A 0.283241 52A 0.283245 53A 0.285892 54A 0.301436 55A 0.301440 56A 0.306708 57A 0.306709 58A 0.308403 59A 0.334590 60A 0.336244 61A 0.336246 62A 0.343971 63A 0.348065 64A 0.353629 65A 0.353636 66A 0.356308 67A 0.399868 68A 0.399869 69A 0.406146 70A 0.406147 71A 0.475462 72A 0.502882 73A 0.507484 74A 0.507487 75A 0.531868 76A 0.543182 77A 0.543189 78A 0.549147 79A 0.561618 80A 0.561622 81A 0.592296 82A 0.601076 83A 0.601081 84A 0.616809 85A 0.616811 86A 0.672831 87A 0.681984 88A 0.681989 89A 0.771421 90A 0.792807 91A 0.792811 92A 0.915628 93A 0.915635 94A 0.916782 95A 0.916786 96A 0.934414 97A 0.965498 98A 0.966526 99A 0.966529 100A 1.039437 101A 1.039444 102A 1.042308 103A 1.042310 104A 1.084676 105A 1.114063 106A 1.192853 107A 1.219070 108A 1.220049 109A 1.220050 110A 1.227935 111A 1.227940 112A 1.232453 113A 1.232462 114A 1.386958 115A 3.157737 Final Occupation by Irrep: A DOCC [ 10 ] @RHF Final Energy: -72.93400408113779 => Energetics <= Nuclear Repulsion Energy = 37.8902560659385443 One-Electron Energy = -170.7867092796902000 Two-Electron Energy = 59.9624491326138838 Total Energy = -72.9340040811377861 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 GILESIII at Tue Oct 26 15:30:46 2021 Module time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 30 seconds = 0.50 minutes Total time: user time = nan seconds = nan minutes system time = nan seconds = nan minutes total time = 30 seconds = 0.50 minutes MINTS: Wrapper to libmints. by Justin Turney Calculation information: Number of threads: 1 Number of atoms: 5 Number of AO shells: 45 Number of SO shells: 45 Number of primitives: 140 Number of atomic orbitals: 125 Number of basis functions: 115 Number of irreps: 1 Integral cutoff 1.00e-12 Number of functions per irrep: [ 115 ] OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals stored in file 35. Computing two-electron integrals...done Computed 22078007 non-zero two-electron integrals. Stored in file 33. *** tstart() called on GILESIII *** at Tue Oct 26 15:30:50 2021 Wfn Parameters: -------------------- Wavefunction = CCSD Number of irreps = 1 Number of MOs = 115 Number of active MOs = 115 AO-Basis = NONE Semicanonical = false Reference = RHF Print Level = 1 IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR ----- ----- ------ ------ ------ ------ ------ A 115 0 10 0 105 0 Transforming integrals... IWL integrals will be deleted. (OO|OO)... Presorting SO-basis two-electron integrals. Sorting File: SO Ints (nn|nn) nbuckets = 1 Constructing frozen core operators Starting first half-transformation. Sorting half-transformed integrals. DPD File4 Cache Listing: Cache Label DPD File symm pq rs use acc clean pri lock size(kB) -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Total cached: 0.0 kB; MRU = 0; LRU = 1 #LRU deletions = 0; #Low-priority deletions = 0 Core max size: 18446744071562068.0 kB Core used: 0.0 kB Core available: 18446744071562068.0 kB Core cached: 0.0 kB Locked cached: 0.0 kB Most recent entry = 0 Least recent entry = 1 dpd_block_matrix: n = -20123 m = 6670 Error in: dpd_block_matrix: No memory left.