From 68a55897ed63e5ba1664bba8668f937cffa10b0d Mon Sep 17 00:00:00 2001 From: Logan Ward Date: Mon, 4 Dec 2023 07:20:09 -0500 Subject: [PATCH] Move the exact answer to be the first dir Also remove some temporary files --- .../1_step_size.ipynb | 0 .../2_compare_steps.ipynb | 0 notebooks/3_exact_answer_sensitivity/ijk.dat | 14 - .../psi.20084.clean | 66 - .../psi.22456.clean | 53 - .../3_exact_answer_sensitivity/psi.6887.clean | 66 - .../3_exact_answer_sensitivity/psi4-calc.dat | 26503 ---------------- .../3_exact_answer_sensitivity/timer.dat | 1807 -- .../vib/cache.0x+.json | 1 - .../vib/cache.0x-.json | 1 - .../vib/cache.0y+.json | 1 - .../vib/cache.0y-.json | 1 - .../vib/cache.0z+.json | 1 - .../vib/cache.0z-.json | 1 - .../vib/cache.1x+.json | 1 - .../vib/cache.1x-.json | 1 - .../vib/cache.1y+.json | 1 - .../vib/cache.1y-.json | 1 - .../vib/cache.1z+.json | 1 - .../vib/cache.1z-.json | 1 - .../vib/cache.2x+.json | 1 - .../vib/cache.2x-.json | 1 - .../vib/cache.2y+.json | 1 - .../vib/cache.2y-.json | 1 - .../vib/cache.2z+.json | 1 - .../vib/cache.2z-.json | 1 - .../vib/cache.eq.json | 1 - 27 files changed, 28528 deletions(-) rename notebooks/{3_exact_answer_sensitivity => 0_exact-answer-sensitivity}/1_step_size.ipynb (100%) rename notebooks/{3_exact_answer_sensitivity => 0_exact-answer-sensitivity}/2_compare_steps.ipynb (100%) delete mode 100644 notebooks/3_exact_answer_sensitivity/ijk.dat delete mode 100644 notebooks/3_exact_answer_sensitivity/psi.20084.clean delete mode 100644 notebooks/3_exact_answer_sensitivity/psi.22456.clean delete mode 100644 notebooks/3_exact_answer_sensitivity/psi.6887.clean delete mode 100644 notebooks/3_exact_answer_sensitivity/psi4-calc.dat delete mode 100644 notebooks/3_exact_answer_sensitivity/timer.dat delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.0x+.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.0x-.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.0y+.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.0y-.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.0z+.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.0z-.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.1x+.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.1x-.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.1y+.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.1y-.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.1z+.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.1z-.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.2x+.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.2x-.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.2y+.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.2y-.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.2z+.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.2z-.json delete mode 100755 notebooks/3_exact_answer_sensitivity/vib/cache.eq.json diff --git a/notebooks/3_exact_answer_sensitivity/1_step_size.ipynb b/notebooks/0_exact-answer-sensitivity/1_step_size.ipynb similarity index 100% rename from notebooks/3_exact_answer_sensitivity/1_step_size.ipynb rename to notebooks/0_exact-answer-sensitivity/1_step_size.ipynb diff --git a/notebooks/3_exact_answer_sensitivity/2_compare_steps.ipynb b/notebooks/0_exact-answer-sensitivity/2_compare_steps.ipynb similarity index 100% rename from notebooks/3_exact_answer_sensitivity/2_compare_steps.ipynb rename to notebooks/0_exact-answer-sensitivity/2_compare_steps.ipynb diff --git a/notebooks/3_exact_answer_sensitivity/ijk.dat b/notebooks/3_exact_answer_sensitivity/ijk.dat deleted file mode 100644 index db2f785..0000000 --- a/notebooks/3_exact_answer_sensitivity/ijk.dat +++ /dev/null @@ -1,14 +0,0 @@ -Total number of IJK combinations =: 35 -Num. of IJK with (Gi,Gj,Gk)=(0,0,0) =: 35 - thread 0: first_ijk=0, last_ijk=2 - thread 1: first_ijk=3, last_ijk=5 - thread 2: first_ijk=6, last_ijk=8 - thread 3: first_ijk=9, last_ijk=11 - thread 4: first_ijk=12, last_ijk=14 - thread 5: first_ijk=15, last_ijk=17 - thread 6: first_ijk=18, last_ijk=20 - thread 7: first_ijk=21, last_ijk=23 - thread 8: first_ijk=24, last_ijk=26 - thread 9: first_ijk=27, last_ijk=29 - thread 10: first_ijk=30, last_ijk=32 - thread 11: first_ijk=33, last_ijk=34 diff --git a/notebooks/3_exact_answer_sensitivity/psi.20084.clean b/notebooks/3_exact_answer_sensitivity/psi.20084.clean deleted file mode 100644 index 9d9ec4b..0000000 --- a/notebooks/3_exact_answer_sensitivity/psi.20084.clean +++ /dev/null @@ -1,66 +0,0 @@ -/tmp/psi.20084.100 -/tmp/psi.20084.101 -/tmp/psi.20084.102 -/tmp/psi.20084.103 -/tmp/psi.20084.104 -/tmp/psi.20084.105 -/tmp/psi.20084.106 -/tmp/psi.20084.107 -/tmp/psi.20084.108 -/tmp/psi.20084.109 -/tmp/psi.20084.110 -/tmp/psi.20084.111 -/tmp/psi.20084.112 -/tmp/psi.20084.113 -/tmp/psi.20084.114 -/tmp/psi.20084.115 -/tmp/psi.20084.116 -/tmp/psi.20084.117 -/tmp/psi.20084.118 -/tmp/psi.20084.119 -/tmp/psi.20084.120 -/tmp/psi.20084.121 -/tmp/psi.20084.122 -/tmp/psi.20084.123 -/tmp/psi.20084.124 -/tmp/psi.20084.125 -/tmp/psi.20084.126 -/tmp/psi.20084.127 -/tmp/psi.20084.128 -/tmp/psi.20084.129 -/tmp/psi.20084.130 -/tmp/psi.20084.131 -/tmp/psi.20084.132 -/tmp/psi.20084.133 -/tmp/psi.20084.134 -/tmp/psi.20084.135 -/tmp/psi.20084.136 -/tmp/psi.20084.137 -/tmp/psi.20084.138 -/tmp/psi.20084.139 -/tmp/psi.20084.140 -/tmp/psi.20084.141 -/tmp/psi.20084.142 -/tmp/psi.20084.143 -/tmp/psi.20084.144 -/tmp/psi.20084.145 -/tmp/psi.20084.146 -/tmp/psi.20084.147 -/tmp/psi.20084.148 -/tmp/psi.20084.149 -/tmp/psi.20084.150 -/tmp/psi.20084.151 -/tmp/psi.20084.152 -/tmp/psi.20084.153 -/tmp/psi.20084.154 -/tmp/psi.20084.155 -/tmp/psi.20084.156 -/tmp/psi.20084.157 -/tmp/psi.20084.158 -/tmp/psi.20084.159 -/tmp/psi.20084.160 -/tmp/psi.20084.161 -/tmp/psi.20084.162 -/tmp/psi.20084.163 -/tmp/psi.20084.164 -/tmp/psi.20084.35 diff --git a/notebooks/3_exact_answer_sensitivity/psi.22456.clean b/notebooks/3_exact_answer_sensitivity/psi.22456.clean deleted file mode 100644 index ff1c09d..0000000 --- a/notebooks/3_exact_answer_sensitivity/psi.22456.clean +++ /dev/null @@ -1,53 +0,0 @@ -/tmp/psi.22456.100 -/tmp/psi.22456.101 -/tmp/psi.22456.102 -/tmp/psi.22456.103 -/tmp/psi.22456.104 -/tmp/psi.22456.105 -/tmp/psi.22456.106 -/tmp/psi.22456.107 -/tmp/psi.22456.108 -/tmp/psi.22456.109 -/tmp/psi.22456.110 -/tmp/psi.22456.111 -/tmp/psi.22456.112 -/tmp/psi.22456.113 -/tmp/psi.22456.114 -/tmp/psi.22456.115 -/tmp/psi.22456.116 -/tmp/psi.22456.117 -/tmp/psi.22456.118 -/tmp/psi.22456.119 -/tmp/psi.22456.120 -/tmp/psi.22456.121 -/tmp/psi.22456.122 -/tmp/psi.22456.123 -/tmp/psi.22456.124 -/tmp/psi.22456.125 -/tmp/psi.22456.126 -/tmp/psi.22456.140 -/tmp/psi.22456.141 -/tmp/psi.22456.142 -/tmp/psi.22456.143 -/tmp/psi.22456.144 -/tmp/psi.22456.145 -/tmp/psi.22456.146 -/tmp/psi.22456.147 -/tmp/psi.22456.148 -/tmp/psi.22456.149 -/tmp/psi.22456.150 -/tmp/psi.22456.151 -/tmp/psi.22456.152 -/tmp/psi.22456.153 -/tmp/psi.22456.154 -/tmp/psi.22456.155 -/tmp/psi.22456.156 -/tmp/psi.22456.157 -/tmp/psi.22456.158 -/tmp/psi.22456.159 -/tmp/psi.22456.160 -/tmp/psi.22456.161 -/tmp/psi.22456.162 -/tmp/psi.22456.163 -/tmp/psi.22456.164 -/tmp/psi.22456.35 diff --git a/notebooks/3_exact_answer_sensitivity/psi.6887.clean b/notebooks/3_exact_answer_sensitivity/psi.6887.clean deleted file mode 100644 index 6e68050..0000000 --- a/notebooks/3_exact_answer_sensitivity/psi.6887.clean +++ /dev/null @@ -1,66 +0,0 @@ -/tmp/psi.6887.100 -/tmp/psi.6887.101 -/tmp/psi.6887.102 -/tmp/psi.6887.103 -/tmp/psi.6887.104 -/tmp/psi.6887.105 -/tmp/psi.6887.106 -/tmp/psi.6887.107 -/tmp/psi.6887.108 -/tmp/psi.6887.109 -/tmp/psi.6887.110 -/tmp/psi.6887.111 -/tmp/psi.6887.112 -/tmp/psi.6887.113 -/tmp/psi.6887.114 -/tmp/psi.6887.115 -/tmp/psi.6887.116 -/tmp/psi.6887.117 -/tmp/psi.6887.118 -/tmp/psi.6887.119 -/tmp/psi.6887.120 -/tmp/psi.6887.121 -/tmp/psi.6887.122 -/tmp/psi.6887.123 -/tmp/psi.6887.124 -/tmp/psi.6887.125 -/tmp/psi.6887.126 -/tmp/psi.6887.127 -/tmp/psi.6887.128 -/tmp/psi.6887.129 -/tmp/psi.6887.130 -/tmp/psi.6887.131 -/tmp/psi.6887.132 -/tmp/psi.6887.133 -/tmp/psi.6887.134 -/tmp/psi.6887.135 -/tmp/psi.6887.136 -/tmp/psi.6887.137 -/tmp/psi.6887.138 -/tmp/psi.6887.139 -/tmp/psi.6887.140 -/tmp/psi.6887.141 -/tmp/psi.6887.142 -/tmp/psi.6887.143 -/tmp/psi.6887.144 -/tmp/psi.6887.145 -/tmp/psi.6887.146 -/tmp/psi.6887.147 -/tmp/psi.6887.148 -/tmp/psi.6887.149 -/tmp/psi.6887.150 -/tmp/psi.6887.151 -/tmp/psi.6887.152 -/tmp/psi.6887.153 -/tmp/psi.6887.154 -/tmp/psi.6887.155 -/tmp/psi.6887.156 -/tmp/psi.6887.157 -/tmp/psi.6887.158 -/tmp/psi.6887.159 -/tmp/psi.6887.160 -/tmp/psi.6887.161 -/tmp/psi.6887.162 -/tmp/psi.6887.163 -/tmp/psi.6887.164 -/tmp/psi.6887.35 diff --git a/notebooks/3_exact_answer_sensitivity/psi4-calc.dat b/notebooks/3_exact_answer_sensitivity/psi4-calc.dat deleted file mode 100644 index 76e4786..0000000 --- a/notebooks/3_exact_answer_sensitivity/psi4-calc.dat +++ /dev/null @@ -1,26503 +0,0 @@ - -Scratch directory: /tmp/ - - ---------------------------------------------------------- - FINDIF - R. A. King and Jonathon Misiewicz - ---------------------------------------------------------- - - Using finite-differences of energies to determine gradients. - Generating geometries for use with 3-point formula. - Displacement size will be 5.00e-03. - Number of atoms is 3. - Number of symmetric SALCs is 3. - Translations projected? 1. Rotations projected? 1. - Number of geometries (including reference) is 7. - 7 displacements needed ... - - //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// - // FiniteDifference Computations // - //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-08, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-10, - 'SCF__E_CONVERGENCE': 1e-10, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [2.3955938468489535e-05, -0.1286167964673729, 0.0, 1.417441028166314, 1.0208772696959882, 0.0, - -1.4178212262941554, 1.0203646248283749, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:34:56 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O 0.000023955938 -0.128616796467 0.000000000000 15.994914619570 - H 1.417441028166 1.020877269696 0.000000000000 1.007825032230 - H -1.417821226294 1.020364624828 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 25.46272 B = 14.86116 C = 9.38415 [cm^-1] - Rotational constants: A = 763353.01209 B = 445526.25447 C = 281329.83808 [MHz] - Nuclear repulsion = 9.120086901313162 - - 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-10 - Density threshold = 1.00e-10 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 3.4429283488E-02. - Reciprocal condition number of the overlap matrix is 9.2739393525E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.50281439314186 -7.55028e+01 0.00000e+00 - @RHF iter 1: -75.95250372878483 -4.49689e-01 1.74242e-02 ADIIS/DIIS - @RHF iter 2: -76.00612556609752 -5.36218e-02 1.00825e-02 ADIIS/DIIS - @RHF iter 3: -76.02567403253026 -1.95485e-02 1.07730e-03 ADIIS/DIIS - @RHF iter 4: -76.02613757834662 -4.63546e-04 2.15932e-04 ADIIS/DIIS - @RHF iter 5: -76.02615810369670 -2.05254e-05 3.90917e-05 DIIS - @RHF iter 6: -76.02615903354351 -9.29847e-07 5.87998e-06 DIIS - @RHF iter 7: -76.02615905587577 -2.23323e-08 7.17538e-07 DIIS - @RHF iter 8: -76.02615905620527 -3.29507e-10 1.67530e-07 DIIS - @RHF iter 9: -76.02615905622827 -2.29932e-11 3.45410e-08 DIIS - @RHF iter 10: -76.02615905622920 -9.37916e-13 2.89199e-09 DIIS - @RHF iter 11: -76.02615905622923 -2.84217e-14 4.98446e-10 DIIS - @RHF iter 12: -76.02615905622915 8.52651e-14 2.80354e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.553325 2A -1.334478 3A -0.689881 - 4A -0.570285 5A -0.493489 - - Virtual: - - 6A 0.183600 7A 0.255267 8A 0.774812 - 9A 0.857766 10A 1.166407 11A 1.199562 - 12A 1.256562 13A 1.421719 14A 1.482709 - 15A 1.658651 16A 1.863679 17A 1.940738 - 18A 2.426868 19A 2.474186 20A 3.291253 - 21A 3.320948 22A 3.507364 23A 3.839342 - 24A 4.151835 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -76.02615905622915 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1200869013131616 - One-Electron Energy = -123.0095740076642414 - Two-Electron Energy = 37.8633280501219360 - Total Energy = -76.0261590562291474 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0000358 -0.0001886 -0.0001527 - Dipole Y : -0.1848698 1.0123075 0.8274377 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.8274377 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:34:57 2023 -Module time: - user time = 4.65 seconds = 0.08 minutes - system time = 0.37 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 5922.38 seconds = 98.71 minutes - system time = 455.21 seconds = 7.59 minutes - total time = 2019 seconds = 33.65 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 22139 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:34:57 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 9.12008690131316 - SCF energy = -76.02615905622915 - One-electron energy = -123.00957400737192 - Two-electron energy = 37.86332804982953 - Reference energy = -76.02615905622923 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:34:57 2023 -Module time: - user time = 1.38 seconds = 0.02 minutes - system time = 0.18 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 5924.83 seconds = 98.75 minutes - system time = 455.51 seconds = 7.59 minutes - total time = 2019 seconds = 33.65 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.120086901313162 - SCF energy (wfn) = -76.026159056229147 - Reference energy (file100) = -76.026159056229233 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-08 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2048266386302176 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.204826638630218 0.000e+00 0.000000 0.000000 0.000000 0.110555 - 1 -0.209642046041028 2.695e-02 0.004126 0.008810 0.008810 0.117502 - 2 -0.213668115040331 9.587e-03 0.004869 0.010147 0.010147 0.122999 - 3 -0.214102017141365 2.533e-03 0.005321 0.010958 0.010958 0.124293 - 4 -0.214113008033187 5.768e-04 0.005362 0.011165 0.011165 0.124502 - 5 -0.214125067195502 1.715e-04 0.005385 0.011278 0.011278 0.124540 - 6 -0.214123156193108 5.652e-05 0.005393 0.011324 0.011324 0.124533 - 7 -0.214122923771478 1.525e-05 0.005397 0.011339 0.011339 0.124531 - 8 -0.214122798247431 2.678e-06 0.005397 0.011340 0.011340 0.124531 - 9 -0.214122747999556 6.620e-07 0.005397 0.011341 0.011341 0.124531 - 10 -0.214122763532576 1.348e-07 0.005397 0.011341 0.011341 0.124531 - 11 -0.214122762089467 2.872e-08 0.005397 0.011341 0.011341 0.124531 - 12 -0.214122762394478 4.788e-09 0.005397 0.011341 0.011341 0.124531 - - Iterations converged. - - - Largest TIA Amplitudes: - 3 0 0.0076865031 - 2 12 0.0074694112 - 2 1 -0.0060403713 - 3 13 0.0051770160 - 2 6 0.0048869570 - 1 4 0.0043041914 - 1 0 -0.0036015123 - 4 9 -0.0033883142 - 4 5 -0.0032205497 - 3 3 -0.0031179136 - - Largest TIjAb Amplitudes: - 4 4 5 5 -0.0514074788 - 2 2 2 2 -0.0363897917 - 3 3 4 4 -0.0343854692 - 2 2 1 1 -0.0306520569 - 3 4 4 5 0.0281039825 - 4 3 5 4 0.0281039825 - 2 2 3 3 -0.0275043287 - 3 3 2 2 -0.0259081125 - 2 4 6 5 -0.0229687442 - 4 2 5 6 -0.0229687442 - - SCF energy (wfn) = -76.026159056229147 - Reference energy (file100) = -76.026159056229233 - - Opposite-spin MP2 correlation energy = -0.153133739504390 - Same-spin MP2 correlation energy = -0.051692899125827 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.204826638630218 - * MP2 total energy = -76.230985694859456 - - Opposite-spin CCSD correlation energy = -0.168039050282844 - Same-spin CCSD correlation energy = -0.046083712111634 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.214122762394478 - * CCSD total energy = -76.240281818623714 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.120086901313162 - SCF energy (wfn) = -76.026159056229147 - Reference energy (file100) = -76.026159056229233 - CCSD energy (file100) = -0.214122762394478 - Total CCSD energy (file100) = -76.240281818623714 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.003123129436460 - * CCSD(T) total energy = -76.243404948060174 - - - Psi4 stopped on: Friday, 13 October 2023 01:34PM - Psi4 wall time for execution: 0:00:01.43 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-08, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-10, - 'SCF__E_CONVERGENCE': 1e-10, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-0.0003083929239315727, -0.1286167603382389, 0.0, 1.4200779504063332, 1.023014982517659, 0.0, - -1.4151835309090917, 1.0182263386111297, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:34:58 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000308392924 -0.128616760338 0.000000000000 15.994914619570 - H 1.420077950406 1.023014982518 0.000000000000 1.007825032230 - H -1.415183530909 1.018226338611 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 25.46361 B = 14.86077 C = 9.38412 [cm^-1] - Rotational constants: A = 763379.69832 B = 445514.81146 C = 281328.89977 [MHz] - Nuclear repulsion = 9.120124086266019 - - 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-10 - Density threshold = 1.00e-10 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 3.4428474906E-02. - Reciprocal condition number of the overlap matrix is 9.2737247402E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.50281134844538 -7.55028e+01 0.00000e+00 - @RHF iter 1: -75.95249474630538 -4.49683e-01 1.74243e-02 ADIIS/DIIS - @RHF iter 2: -76.00611772024253 -5.36230e-02 1.00827e-02 ADIIS/DIIS - @RHF iter 3: -76.02566672381596 -1.95490e-02 1.07731e-03 ADIIS/DIIS - @RHF iter 4: -76.02613030168152 -4.63578e-04 2.15943e-04 ADIIS/DIIS - @RHF iter 5: -76.02615083050907 -2.05288e-05 3.90975e-05 DIIS - @RHF iter 6: -76.02615176074207 -9.30233e-07 5.88186e-06 DIIS - @RHF iter 7: -76.02615178309385 -2.23518e-08 7.18265e-07 DIIS - @RHF iter 8: -76.02615178342414 -3.30289e-10 1.67734e-07 DIIS - @RHF iter 9: -76.02615178344719 -2.30500e-11 3.45678e-08 DIIS - @RHF iter 10: -76.02615178344821 -1.02318e-12 2.90318e-09 DIIS - @RHF iter 11: -76.02615178344821 0.00000e+00 5.07603e-10 DIIS - @RHF iter 12: -76.02615178344817 4.26326e-14 4.26128e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.553325 2A -1.334482 3A -0.689883 - 4A -0.570284 5A -0.493490 - - Virtual: - - 6A 0.183597 7A 0.255268 8A 0.774782 - 9A 0.857805 10A 1.166401 11A 1.199559 - 12A 1.256570 13A 1.421722 14A 1.482714 - 15A 1.658653 16A 1.863679 17A 1.940738 - 18A 2.426422 19A 2.474653 20A 3.291125 - 21A 3.321081 22A 3.507371 23A 3.839325 - 24A 4.151857 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -76.02615178344817 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1201240862660189 - One-Electron Energy = -123.0096253956775740 - Two-Electron Energy = 37.8633495259633861 - Total Energy = -76.0261517834481708 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0014977 0.0024273 0.0009296 - Dipole Y : -0.1848700 1.0123072 0.8274372 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.8274377 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:34:58 2023 -Module time: - user time = 5.01 seconds = 0.08 minutes - system time = 0.36 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 5938.14 seconds = 98.97 minutes - system time = 456.84 seconds = 7.61 minutes - total time = 2020 seconds = 33.67 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 22139 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:34:58 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 9.12012408626602 - SCF energy = -76.02615178344817 - One-electron energy = -123.00962539589730 - Two-electron energy = 37.86334952618316 - Reference energy = -76.02615178344813 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:34:59 2023 -Module time: - user time = 1.59 seconds = 0.03 minutes - system time = 0.22 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 5940.81 seconds = 99.01 minutes - system time = 457.19 seconds = 7.62 minutes - total time = 2021 seconds = 33.68 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.120124086266019 - SCF energy (wfn) = -76.026151783448171 - Reference energy (file100) = -76.026151783448128 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-08 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2048265278121758 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.204826527812176 0.000e+00 0.000000 0.000000 0.000000 0.110560 - 1 -0.209641968276813 2.695e-02 0.004126 0.008810 0.008810 0.117508 - 2 -0.213668083575728 9.587e-03 0.004869 0.010150 0.010150 0.123008 - 3 -0.214101988933385 2.533e-03 0.005321 0.010987 0.010987 0.124303 - 4 -0.214112979004230 5.769e-04 0.005362 0.011171 0.011171 0.124512 - 5 -0.214125037754912 1.715e-04 0.005385 0.011282 0.011282 0.124550 - 6 -0.214123126625432 5.652e-05 0.005394 0.011327 0.011327 0.124543 - 7 -0.214122894183641 1.525e-05 0.005397 0.011342 0.011342 0.124541 - 8 -0.214122768685412 2.678e-06 0.005397 0.011343 0.011343 0.124541 - 9 -0.214122718433881 6.621e-07 0.005397 0.011344 0.011344 0.124541 - 10 -0.214122733970052 1.348e-07 0.005397 0.011344 0.011344 0.124541 - 11 -0.214122732527015 2.873e-08 0.005397 0.011344 0.011344 0.124541 - 12 -0.214122732832183 4.793e-09 0.005397 0.011344 0.011344 0.124541 - - Iterations converged. - - - Largest TIA Amplitudes: - 3 0 0.0076864600 - 2 12 0.0074349179 - 2 1 0.0060403157 - 3 13 0.0051475858 - 2 6 -0.0048871187 - 1 4 0.0043038372 - 1 0 -0.0036012639 - 4 9 -0.0033882386 - 4 5 -0.0032206098 - 3 3 -0.0031165873 - - Largest TIjAb Amplitudes: - 4 4 5 5 -0.0514067836 - 2 2 2 2 -0.0363823214 - 3 3 4 4 -0.0343818323 - 2 2 1 1 -0.0306496623 - 3 4 4 5 0.0281018795 - 4 3 5 4 0.0281018795 - 2 2 3 3 -0.0275098231 - 3 3 2 2 -0.0259114893 - 2 4 6 5 0.0229664617 - 4 2 5 6 0.0229664617 - - SCF energy (wfn) = -76.026151783448171 - Reference energy (file100) = -76.026151783448128 - - Opposite-spin MP2 correlation energy = -0.153133696814284 - Same-spin MP2 correlation energy = -0.051692830997892 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.204826527812176 - * MP2 total energy = -76.230978311260301 - - Opposite-spin CCSD correlation energy = -0.168039082278689 - Same-spin CCSD correlation energy = -0.046083650553495 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.214122732832183 - * CCSD total energy = -76.240274516280309 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.120124086266019 - SCF energy (wfn) = -76.026151783448171 - Reference energy (file100) = -76.026151783448128 - CCSD energy (file100) = -0.214122732832183 - Total CCSD energy (file100) = -76.240274516280309 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.003123138603118 - * CCSD(T) total energy = -76.243397654883424 - - - Psi4 stopped on: Friday, 13 October 2023 01:34PM - Psi4 wall time for execution: 0:00:01.49 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-08, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-10, - 'SCF__E_CONVERGENCE': 1e-10, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [0.00035630480086855176, -0.12861683259650689, 0.0, 1.4148041059262946, 1.0187395568743174, - 0.0, -1.4204589216792192, 1.02250291104562, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:34:59 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O 0.000356304801 -0.128616832597 0.000000000000 15.994914619570 - H 1.414804105926 1.018739556874 0.000000000000 1.007825032230 - H -1.420458921679 1.022502911046 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 25.46353 B = 14.86077 C = 9.38411 [cm^-1] - Rotational constants: A = 763377.53450 B = 445514.75572 C = 281328.58366 [MHz] - Nuclear repulsion = 9.120119066671057 - - 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-10 - Density threshold = 1.00e-10 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 3.4428499871E-02. - Reciprocal condition number of the overlap matrix is 9.2737327589E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.50281063255791 -7.55028e+01 0.00000e+00 - @RHF iter 1: -75.95249459512672 -4.49684e-01 1.74243e-02 ADIIS/DIIS - @RHF iter 2: -76.00611759008454 -5.36230e-02 1.00827e-02 ADIIS/DIIS - @RHF iter 3: -76.02566663113654 -1.95490e-02 1.07731e-03 ADIIS/DIIS - @RHF iter 4: -76.02613021013114 -4.63579e-04 2.15943e-04 ADIIS/DIIS - @RHF iter 5: -76.02615073907651 -2.05289e-05 3.90976e-05 DIIS - @RHF iter 6: -76.02615166931416 -9.30238e-07 5.88187e-06 DIIS - @RHF iter 7: -76.02615169166587 -2.23517e-08 7.18265e-07 DIIS - @RHF iter 8: -76.02615169199646 -3.30587e-10 1.67734e-07 DIIS - @RHF iter 9: -76.02615169201927 -2.28084e-11 3.45680e-08 DIIS - @RHF iter 10: -76.02615169202028 -1.00897e-12 2.90326e-09 DIIS - @RHF iter 11: -76.02615169202031 -2.84217e-14 5.07652e-10 DIIS - @RHF iter 12: -76.02615169202022 8.52651e-14 4.26794e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.553325 2A -1.334481 3A -0.689883 - 4A -0.570284 5A -0.493490 - - Virtual: - - 6A 0.183597 7A 0.255268 8A 0.774781 - 9A 0.857805 10A 1.166402 11A 1.199559 - 12A 1.256570 13A 1.421721 14A 1.482714 - 15A 1.658652 16A 1.863679 17A 1.940738 - 18A 2.426418 19A 2.474654 20A 3.291124 - 21A 3.321081 22A 3.507371 23A 3.839324 - 24A 4.151857 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -76.02615169202022 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1201190666710570 - One-Electron Energy = -123.0096160820328066 - Two-Electron Energy = 37.8633453233415267 - Total Energy = -76.0261516920202212 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0015694 -0.0028044 -0.0012350 - Dipole Y : -0.1848703 1.0123078 0.8274375 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.8274384 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:00 2023 -Module time: - user time = 4.88 seconds = 0.08 minutes - system time = 0.38 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 5954.01 seconds = 99.23 minutes - system time = 458.55 seconds = 7.64 minutes - total time = 2022 seconds = 33.70 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 22139 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:00 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 9.12011906667106 - SCF energy = -76.02615169202022 - One-electron energy = -123.00961608225506 - Two-electron energy = 37.86334532356373 - Reference energy = -76.02615169202029 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:00 2023 -Module time: - user time = 1.36 seconds = 0.02 minutes - system time = 0.17 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 5956.46 seconds = 99.27 minutes - system time = 458.83 seconds = 7.65 minutes - total time = 2022 seconds = 33.70 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.120119066671057 - SCF energy (wfn) = -76.026151692020221 - Reference energy (file100) = -76.026151692020292 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-08 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2048265770868718 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.204826577086872 0.000e+00 0.000000 0.000000 0.000000 0.110560 - 1 -0.209642009598651 2.695e-02 0.004126 0.008810 0.008810 0.117508 - 2 -0.213668130774474 9.587e-03 0.004869 0.010150 0.010150 0.123008 - 3 -0.214102037716575 2.533e-03 0.005321 0.010987 0.010987 0.124303 - 4 -0.214113027797040 5.769e-04 0.005362 0.011171 0.011171 0.124512 - 5 -0.214125086588852 1.715e-04 0.005385 0.011282 0.011282 0.124550 - 6 -0.214123175448948 5.652e-05 0.005394 0.011327 0.011327 0.124543 - 7 -0.214122943006438 1.525e-05 0.005397 0.011342 0.011342 0.124541 - 8 -0.214122817507611 2.678e-06 0.005397 0.011343 0.011343 0.124541 - 9 -0.214122767255945 6.621e-07 0.005397 0.011344 0.011344 0.124541 - 10 -0.214122782792179 1.348e-07 0.005397 0.011344 0.011344 0.124541 - 11 -0.214122781349132 2.873e-08 0.005397 0.011344 0.011344 0.124541 - 12 -0.214122781654303 4.793e-09 0.005397 0.011344 0.011344 0.124541 - - Iterations converged. - - - Largest TIA Amplitudes: - 3 0 0.0076864839 - 2 12 0.0074347480 - 2 1 0.0060403182 - 3 13 0.0051474432 - 2 6 -0.0048871388 - 1 4 0.0043038403 - 1 0 -0.0036012473 - 4 9 -0.0033882434 - 4 5 -0.0032206195 - 3 3 -0.0031165903 - - Largest TIjAb Amplitudes: - 4 4 5 5 -0.0514067816 - 2 2 2 2 -0.0363822963 - 3 3 4 4 -0.0343817816 - 2 2 1 1 -0.0306497295 - 3 4 4 5 0.0281018525 - 4 3 5 4 0.0281018525 - 2 2 3 3 -0.0275098298 - 3 3 2 2 -0.0259115170 - 2 4 6 5 0.0229664541 - 4 2 5 6 0.0229664541 - - SCF energy (wfn) = -76.026151692020221 - Reference energy (file100) = -76.026151692020292 - - Opposite-spin MP2 correlation energy = -0.153133737255581 - Same-spin MP2 correlation energy = -0.051692839831291 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.204826577086872 - * MP2 total energy = -76.230978269107169 - - Opposite-spin CCSD correlation energy = -0.168039129818177 - Same-spin CCSD correlation energy = -0.046083651836126 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.214122781654303 - * CCSD total energy = -76.240274473674589 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.120119066671057 - SCF energy (wfn) = -76.026151692020221 - Reference energy (file100) = -76.026151692020292 - CCSD energy (file100) = -0.214122781654303 - Total CCSD energy (file100) = -76.240274473674589 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.003123142350063 - * CCSD(T) total energy = -76.243397616024652 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.51 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-08, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-10, - 'SCF__E_CONVERGENCE': 1e-10, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [2.3955938468489535e-05, -0.12903503393904941, 0.0, 1.4174410280757042, 1.024196636918623, - 0.0, -1.4178212262035457, 1.0236829897876534, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:01 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O 0.000023955938 -0.129035033939 0.000000000000 15.994914619570 - H 1.417441028076 1.024196636919 0.000000000000 1.007825032230 - H -1.417821226204 1.023682989788 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 25.29792 B = 14.86116 C = 9.36168 [cm^-1] - Rotational constants: A = 758412.56444 B = 445526.25448 C = 280656.04653 [MHz] - Nuclear repulsion = 9.108784245398359 - - 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-10 - Density threshold = 1.00e-10 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 3.4493118799E-02. - Reciprocal condition number of the overlap matrix is 9.2939491535E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.50129395687904 -7.55013e+01 0.00000e+00 - @RHF iter 1: -75.95227655637220 -4.50983e-01 1.74250e-02 ADIIS/DIIS - @RHF iter 2: -76.00593071927943 -5.36542e-02 1.01005e-02 ADIIS/DIIS - @RHF iter 3: -76.02555440205853 -1.96237e-02 1.07899e-03 ADIIS/DIIS - @RHF iter 4: -76.02602003087966 -4.65629e-04 2.17008e-04 ADIIS/DIIS - @RHF iter 5: -76.02604077215702 -2.07413e-05 3.92376e-05 DIIS - @RHF iter 6: -76.02604170784062 -9.35684e-07 5.87745e-06 DIIS - @RHF iter 7: -76.02604173003695 -2.21963e-08 7.10170e-07 DIIS - @RHF iter 8: -76.02604173035668 -3.19730e-10 1.65570e-07 DIIS - @RHF iter 9: -76.02604173037906 -2.23821e-11 3.46644e-08 DIIS - @RHF iter 10: -76.02604173038006 -9.94760e-13 2.91680e-09 DIIS - @RHF iter 11: -76.02604173038009 -2.84217e-14 5.01417e-10 DIIS - @RHF iter 12: -76.02604173038006 2.84217e-14 2.80889e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.553644 2A -1.334000 3A -0.688882 - 4A -0.570426 5A -0.493471 - - Virtual: - - 6A 0.183350 7A 0.255091 8A 0.773377 - 9A 0.857373 10A 1.166673 11A 1.199481 - 12A 1.256845 13A 1.420164 14A 1.483008 - 15A 1.657424 16A 1.863592 17A 1.940424 - 18A 2.423637 19A 2.471444 20A 3.291014 - 21A 3.319075 22A 3.505973 23A 3.837086 - 24A 4.151295 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -76.02604173038006 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1087842453983594 - One-Electron Energy = -122.9888052181858029 - Two-Electron Energy = 37.8539792424073909 - Total Energy = -76.0260417303800580 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0000358 -0.0001886 -0.0001527 - Dipole Y : -0.1866311 1.0155994 0.8289683 - Dipole Z : -0.0000000 0.0000000 -0.0000000 - Magnitude : 0.8289683 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:01 2023 -Module time: - user time = 4.96 seconds = 0.08 minutes - system time = 0.37 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 5970.67 seconds = 99.51 minutes - system time = 460.23 seconds = 7.67 minutes - total time = 2023 seconds = 33.72 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 22139 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:01 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 9.10878424539836 - SCF energy = -76.02604173038006 - One-electron energy = -122.98880521789370 - Two-electron energy = 37.85397924211531 - Reference energy = -76.02604173038004 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:02 2023 -Module time: - user time = 1.36 seconds = 0.02 minutes - system time = 0.18 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 5973.12 seconds = 99.55 minutes - system time = 460.53 seconds = 7.68 minutes - total time = 2024 seconds = 33.73 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.108784245398359 - SCF energy (wfn) = -76.026041730380058 - Reference energy (file100) = -76.026041730380044 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-08 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2049346592406275 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.204934659240628 0.000e+00 0.000000 0.000000 0.000000 0.110696 - 1 -0.209732422788857 2.701e-02 0.004141 0.008836 0.008836 0.117651 - 2 -0.213770713343393 9.621e-03 0.004885 0.010180 0.010180 0.123174 - 3 -0.214208021441069 2.548e-03 0.005340 0.010996 0.010996 0.124480 - 4 -0.214219043054198 5.803e-04 0.005382 0.011209 0.011209 0.124691 - 5 -0.214231196315719 1.728e-04 0.005405 0.011323 0.011323 0.124729 - 6 -0.214229264156490 5.695e-05 0.005414 0.011369 0.011369 0.124722 - 7 -0.214229030425045 1.535e-05 0.005417 0.011384 0.011384 0.124720 - 8 -0.214228903299559 2.698e-06 0.005417 0.011386 0.011386 0.124720 - 9 -0.214228852804603 6.682e-07 0.005417 0.011386 0.011386 0.124720 - 10 -0.214228868435028 1.360e-07 0.005417 0.011386 0.011386 0.124720 - 11 -0.214228866969491 2.901e-08 0.005417 0.011386 0.011386 0.124720 - 12 -0.214228867278066 4.838e-09 0.005417 0.011386 0.011386 0.124720 - - Iterations converged. - - - Largest TIA Amplitudes: - 3 0 0.0077387034 - 2 12 0.0074889138 - 2 1 -0.0060464788 - 3 13 0.0051997213 - 2 6 0.0049287296 - 1 4 0.0043149434 - 1 0 -0.0035685642 - 4 9 -0.0033993188 - 4 5 -0.0032409052 - 3 3 -0.0031395154 - - Largest TIjAb Amplitudes: - 4 4 5 5 -0.0514110017 - 2 2 2 2 -0.0364212507 - 3 3 4 4 -0.0343185436 - 2 2 1 1 -0.0308255899 - 3 4 4 5 0.0280701537 - 4 3 5 4 0.0280701537 - 2 2 3 3 -0.0274561662 - 3 3 2 2 -0.0259284855 - 2 4 6 5 -0.0229785538 - 4 2 5 6 -0.0229785538 - - SCF energy (wfn) = -76.026041730380058 - Reference energy (file100) = -76.026041730380044 - - Opposite-spin MP2 correlation energy = -0.153221846497113 - Same-spin MP2 correlation energy = -0.051712812743515 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.204934659240628 - * MP2 total energy = -76.230976389620665 - - Opposite-spin CCSD correlation energy = -0.168141697760604 - Same-spin CCSD correlation energy = -0.046087169517462 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.214228867278066 - * CCSD total energy = -76.240270597658110 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.108784245398359 - SCF energy (wfn) = -76.026041730380058 - Reference energy (file100) = -76.026041730380044 - CCSD energy (file100) = -0.214228867278066 - Total CCSD energy (file100) = -76.240270597658110 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.003131142262502 - * CCSD(T) total energy = -76.243401739920614 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.43 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-08, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-10, - 'SCF__E_CONVERGENCE': 1e-10, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [2.3955938468489535e-05, -0.12819855899569638, 0.0, 1.4174410282569236, 1.0175579024733534, - 0.0, -1.4178212263847652, 1.0170462598690964, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:02 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O 0.000023955938 -0.128198558996 0.000000000000 15.994914619570 - H 1.417441028257 1.017557902473 0.000000000000 1.007825032230 - H -1.417821226385 1.017046259869 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 25.62913 B = 14.86116 C = 9.40666 [cm^-1] - Rotational constants: A = 768341.89201 B = 445526.25447 C = 282004.66936 [MHz] - Nuclear repulsion = 9.131396531906416 - - 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-10 - Density threshold = 1.00e-10 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 3.4365801533E-02. - Reciprocal condition number of the overlap matrix is 9.2540462602E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.50432919707822 -7.55043e+01 0.00000e+00 - @RHF iter 1: -75.95272272082627 -4.48394e-01 1.74234e-02 ADIIS/DIIS - @RHF iter 2: -76.00631249521963 -5.35898e-02 1.00648e-02 ADIIS/DIIS - @RHF iter 3: -76.02578652895964 -1.94740e-02 1.07561e-03 ADIIS/DIIS - @RHF iter 4: -76.02624800607380 -4.61477e-04 2.14861e-04 ADIIS/DIIS - @RHF iter 5: -76.02626831783668 -2.03118e-05 3.89469e-05 DIIS - @RHF iter 6: -76.02626924193683 -9.24100e-07 5.88270e-06 DIIS - @RHF iter 7: -76.02626926440746 -2.24706e-08 7.24784e-07 DIIS - @RHF iter 8: -76.02626926474670 -3.39242e-10 1.69377e-07 DIIS - @RHF iter 9: -76.02626926477019 -2.34905e-11 3.44000e-08 DIIS - @RHF iter 10: -76.02626926477124 -1.05160e-12 2.86770e-09 DIIS - @RHF iter 11: -76.02626926477120 4.26326e-14 4.95456e-10 DIIS - @RHF iter 12: -76.02626926477117 2.84217e-14 2.79873e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.553007 2A -1.334955 3A -0.690882 - 4A -0.570143 5A -0.493508 - - Virtual: - - 6A 0.183848 7A 0.255441 8A 0.776255 - 9A 0.858153 10A 1.166143 11A 1.199641 - 12A 1.256281 13A 1.423275 14A 1.482410 - 15A 1.659884 16A 1.863773 17A 1.941046 - 18A 2.430115 19A 2.476928 20A 3.291481 - 21A 3.322825 22A 3.508710 23A 3.841642 - 24A 4.152356 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -76.02626926477117 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1313965319064163 - One-Electron Energy = -123.0303413373814010 - Two-Electron Energy = 37.8726755407038098 - Total Energy = -76.0262692647711731 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0000359 -0.0001886 -0.0001527 - Dipole Y : -0.1831127 1.0090157 0.8259030 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.8259030 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:03 2023 -Module time: - user time = 4.97 seconds = 0.08 minutes - system time = 0.36 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 5986.35 seconds = 99.77 minutes - system time = 461.85 seconds = 7.70 minutes - total time = 2025 seconds = 33.75 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 22139 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:03 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 9.13139653190642 - SCF energy = -76.02626926477117 - One-electron energy = -123.03034133708893 - Two-electron energy = 37.87267554041127 - Reference energy = -76.02626926477124 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:03 2023 -Module time: - user time = 1.60 seconds = 0.03 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 5989.03 seconds = 99.82 minutes - system time = 462.18 seconds = 7.70 minutes - total time = 2025 seconds = 33.75 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.131396531906416 - SCF energy (wfn) = -76.026269264771173 - Reference energy (file100) = -76.026269264771244 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-08 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2047190786827198 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.204719078682720 0.000e+00 0.000000 0.000000 0.000000 0.110414 - 1 -0.209551975263082 2.689e-02 0.004112 0.008783 0.008783 0.117352 - 2 -0.213565892908324 9.553e-03 0.004853 0.010115 0.010115 0.122825 - 3 -0.213996426807442 2.518e-03 0.005301 0.010921 0.010921 0.124107 - 4 -0.214007386968314 5.733e-04 0.005342 0.011122 0.011122 0.124314 - 5 -0.214019352837299 1.701e-04 0.005365 0.011233 0.011233 0.124351 - 6 -0.214017463097582 5.608e-05 0.005373 0.011278 0.011278 0.124345 - 7 -0.214017232044473 1.516e-05 0.005376 0.011293 0.011293 0.124343 - 8 -0.214017108113731 2.658e-06 0.005377 0.011295 0.011295 0.124342 - 9 -0.214017058113301 6.560e-07 0.005377 0.011295 0.011295 0.124342 - 10 -0.214017073549203 1.335e-07 0.005377 0.011295 0.011295 0.124342 - 11 -0.214017072128198 2.843e-08 0.005377 0.011295 0.011295 0.124342 - 12 -0.214017072429641 4.738e-09 0.005377 0.011295 0.011295 0.124342 - - Iterations converged. - - - Largest TIA Amplitudes: - 3 0 0.0076342228 - 2 12 0.0074498056 - 2 1 -0.0060345169 - 3 13 0.0051543759 - 2 6 0.0048453073 - 1 4 0.0042933682 - 1 0 -0.0036342399 - 4 9 -0.0033772243 - 4 5 -0.0032002966 - 3 3 -0.0030961209 - - Largest TIjAb Amplitudes: - 4 4 5 5 -0.0514036566 - 2 2 2 2 -0.0363576243 - 3 3 4 4 -0.0344523745 - 2 2 1 1 -0.0304797205 - 3 4 4 5 0.0281376764 - 4 3 5 4 0.0281376764 - 2 2 3 3 -0.0275524574 - 3 3 2 2 -0.0258873639 - 2 4 6 5 -0.0229588678 - 4 2 5 6 -0.0229588678 - - SCF energy (wfn) = -76.026269264771173 - Reference energy (file100) = -76.026269264771244 - - Opposite-spin MP2 correlation energy = -0.153045977292555 - Same-spin MP2 correlation energy = -0.051673101390164 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.204719078682720 - * MP2 total energy = -76.230988343453959 - - Opposite-spin CCSD correlation energy = -0.167936793187390 - Same-spin CCSD correlation energy = -0.046080279242252 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.214017072429641 - * CCSD total energy = -76.240286337200885 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.131396531906416 - SCF energy (wfn) = -76.026269264771173 - Reference energy (file100) = -76.026269264771244 - CCSD energy (file100) = -0.214017072429641 - Total CCSD energy (file100) = -76.240286337200885 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.003115165198943 - * CCSD(T) total energy = -76.243401502399834 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.49 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-08, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-10, - 'SCF__E_CONVERGENCE': 1e-10, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [2.3955938468489535e-05, -0.1286167964673729, 0.0, 1.4139192464953314, 1.0208766329212788, - 0.0, -1.414299444623173, 1.0203652616030843, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:04 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O 0.000023955938 -0.128616796467 0.000000000000 15.994914619570 - H 1.413919246495 1.020876632921 0.000000000000 1.007825032230 - H -1.414299444623 1.020365261603 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 25.46272 B = 14.93527 C = 9.41365 [cm^-1] - Rotational constants: A = 763353.01209 B = 447748.14774 C = 282214.16061 [MHz] - Nuclear repulsion = 9.134121565162166 - - 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-10 - Density threshold = 1.00e-10 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 3.4310379622E-02. - Reciprocal condition number of the overlap matrix is 9.2314146259E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.50500652875175 -7.55050e+01 0.00000e+00 - @RHF iter 1: -75.95265632646066 -4.47650e-01 1.74267e-02 ADIIS/DIIS - @RHF iter 2: -76.00627735256793 -5.36210e-02 1.00689e-02 ADIIS/DIIS - @RHF iter 3: -76.02576510323104 -1.94878e-02 1.07550e-03 ADIIS/DIIS - @RHF iter 4: -76.02622600076096 -4.60898e-04 2.14916e-04 ADIIS/DIIS - @RHF iter 5: -76.02624629312680 -2.02924e-05 3.89206e-05 DIIS - @RHF iter 6: -76.02624721291170 -9.19785e-07 5.84987e-06 DIIS - @RHF iter 7: -76.02624723493199 -2.20203e-08 7.04662e-07 DIIS - @RHF iter 8: -76.02624723524563 -3.13648e-10 1.63251e-07 DIIS - @RHF iter 9: -76.02624723526735 -2.17142e-11 3.41652e-08 DIIS - @RHF iter 10: -76.02624723526817 -8.24230e-13 2.86776e-09 DIIS - @RHF iter 11: -76.02624723526822 -4.26326e-14 4.94747e-10 DIIS - @RHF iter 12: -76.02624723526826 -4.26326e-14 2.79085e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.553142 2A -1.335317 3A -0.690362 - 4A -0.570844 5A -0.493638 - - Virtual: - - 6A 0.183810 7A 0.255507 8A 0.775369 - 9A 0.859737 10A 1.166478 11A 1.199561 - 12A 1.256607 13A 1.420127 14A 1.483581 - 15A 1.658062 16A 1.863073 17A 1.943193 - 18A 2.429915 19A 2.478092 20A 3.293269 - 21A 3.321816 22A 3.509529 23A 3.840000 - 24A 4.154260 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -76.02624723526826 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1341215651621663 - One-Electron Energy = -123.0341331387326420 - Two-Electron Energy = 37.8737643383022231 - Total Energy = -76.0262472352682579 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0000358 -0.0001886 -0.0001528 - Dipole Y : -0.1846051 1.0123075 0.8277024 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.8277024 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:04 2023 -Module time: - user time = 4.86 seconds = 0.08 minutes - system time = 0.36 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6002.36 seconds = 100.04 minutes - system time = 463.49 seconds = 7.72 minutes - total time = 2026 seconds = 33.77 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 22139 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:04 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 9.13412156516217 - SCF energy = -76.02624723526826 - One-electron energy = -123.03413313844240 - Two-electron energy = 37.87376433801199 - Reference energy = -76.02624723526824 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:05 2023 -Module time: - user time = 1.41 seconds = 0.02 minutes - system time = 0.17 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6005.13 seconds = 100.09 minutes - system time = 463.81 seconds = 7.73 minutes - total time = 2027 seconds = 33.78 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.134121565162166 - SCF energy (wfn) = -76.026247235268258 - Reference energy (file100) = -76.026247235268244 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-08 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2047416584822422 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.204741658482242 0.000e+00 0.000000 0.000000 0.000000 0.110432 - 1 -0.209569710912329 2.689e-02 0.004116 0.008794 0.008794 0.117364 - 2 -0.213582857441033 9.552e-03 0.004855 0.010128 0.010128 0.122837 - 3 -0.214014150006256 2.519e-03 0.005303 0.010937 0.010937 0.124122 - 4 -0.214025030330241 5.726e-04 0.005343 0.011106 0.011106 0.124330 - 5 -0.214037009612059 1.694e-04 0.005366 0.011216 0.011216 0.124367 - 6 -0.214035142361975 5.573e-05 0.005375 0.011261 0.011261 0.124361 - 7 -0.214034914646839 1.510e-05 0.005378 0.011276 0.011276 0.124359 - 8 -0.214034791382059 2.652e-06 0.005378 0.011277 0.011277 0.124359 - 9 -0.214034741403677 6.553e-07 0.005378 0.011278 0.011278 0.124358 - 10 -0.214034756838527 1.334e-07 0.005378 0.011278 0.011278 0.124358 - 11 -0.214034755425544 2.838e-08 0.005378 0.011278 0.011278 0.124358 - 12 -0.214034755729842 4.720e-09 0.005378 0.011278 0.011278 0.124358 - - Iterations converged. - - - Largest TIA Amplitudes: - 3 0 0.0076224557 - 2 12 0.0074490063 - 2 1 -0.0060533462 - 3 13 0.0051615492 - 2 6 0.0048593559 - 1 4 0.0042882720 - 1 0 -0.0036104492 - 4 9 -0.0033856873 - 4 5 -0.0032074712 - 3 3 -0.0030972365 - - Largest TIjAb Amplitudes: - 4 4 5 5 -0.0514007869 - 2 2 2 2 -0.0363687857 - 3 3 4 4 -0.0343113132 - 2 2 1 1 -0.0305312818 - 3 4 4 5 0.0280687661 - 4 3 5 4 0.0280687661 - 2 2 3 3 -0.0274138802 - 3 3 2 2 -0.0259150309 - 2 4 6 5 -0.0229876322 - 4 2 5 6 -0.0229876322 - - SCF energy (wfn) = -76.026247235268258 - Reference energy (file100) = -76.026247235268244 - - Opposite-spin MP2 correlation energy = -0.153059686929371 - Same-spin MP2 correlation energy = -0.051681971552872 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.204741658482242 - * MP2 total energy = -76.230988893750492 - - Opposite-spin CCSD correlation energy = -0.167946585290963 - Same-spin CCSD correlation energy = -0.046088170438879 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.214034755729842 - * CCSD total energy = -76.240281990998085 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.134121565162166 - SCF energy (wfn) = -76.026247235268258 - Reference energy (file100) = -76.026247235268244 - CCSD energy (file100) = -0.214034755729842 - Total CCSD energy (file100) = -76.240281990998085 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.003117783182112 - * CCSD(T) total energy = -76.243399774180205 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.44 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-08, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-10, - 'SCF__E_CONVERGENCE': 1e-10, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [2.3955938468489535e-05, -0.1286167964673729, 0.0, 1.4209628098372964, 1.0208779064706976, - 0.0, -1.421343007965138, 1.0203639880536655, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:05 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O 0.000023955938 -0.128616796467 0.000000000000 15.994914619570 - H 1.420962809837 1.020877906471 0.000000000000 1.007825032230 - H -1.421343007965 1.020363988054 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 25.46272 B = 14.78759 C = 9.35477 [cm^-1] - Rotational constants: A = 763353.01209 B = 443320.85905 C = 280448.86127 [MHz] - Nuclear repulsion = 9.106083047572135 - - 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-10 - Density threshold = 1.00e-10 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 3.4549149173E-02. - Reciprocal condition number of the overlap matrix is 9.3168133511E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.50061909801177 -7.55006e+01 0.00000e+00 - @RHF iter 1: -75.95233981461810 -4.51721e-01 1.74218e-02 ADIIS/DIIS - @RHF iter 2: -76.00596297407583 -5.36232e-02 1.00963e-02 ADIIS/DIIS - @RHF iter 3: -76.02557274997513 -1.96098e-02 1.07910e-03 ADIIS/DIIS - @RHF iter 4: -76.02603896613704 -4.66216e-04 2.16953e-04 ADIIS/DIIS - @RHF iter 5: -76.02605972707551 -2.07609e-05 3.92642e-05 DIIS - @RHF iter 6: -76.02606066712443 -9.40049e-07 5.91069e-06 DIIS - @RHF iter 7: -76.02606068977792 -2.26535e-08 7.30722e-07 DIIS - @RHF iter 8: -76.02606069012408 -3.46162e-10 1.71827e-07 DIIS - @RHF iter 9: -76.02606069014834 -2.42579e-11 3.49020e-08 DIIS - @RHF iter 10: -76.02606069014932 -9.80549e-13 2.91657e-09 DIIS - @RHF iter 11: -76.02606069014934 -1.42109e-14 5.02151e-10 DIIS - @RHF iter 12: -76.02606069014942 -8.52651e-14 2.81658e-11 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.553508 2A -1.333642 3A -0.689399 - 4A -0.569728 5A -0.493342 - - Virtual: - - 6A 0.183387 7A 0.255026 8A 0.774256 - 9A 0.855802 10A 1.166341 11A 1.199561 - 12A 1.256518 13A 1.423309 14A 1.481844 - 15A 1.659234 16A 1.864289 17A 1.938294 - 18A 2.423824 19A 2.470296 20A 3.289244 - 21A 3.320077 22A 3.505176 23A 3.838691 - 24A 4.149414 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -76.02606069014942 - - => Energetics <= - - Nuclear Repulsion Energy = 9.1060830475721346 - One-Electron Energy = -122.9850512202601607 - Two-Electron Energy = 37.8529074825385976 - Total Energy = -76.0260606901494214 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0000359 -0.0001886 -0.0001527 - Dipole Y : -0.1851358 1.0123075 0.8271717 - Dipole Z : -0.0000000 0.0000000 -0.0000000 - Magnitude : 0.8271717 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:06 2023 -Module time: - user time = 4.98 seconds = 0.08 minutes - system time = 0.34 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6018.25 seconds = 100.30 minutes - system time = 465.13 seconds = 7.75 minutes - total time = 2028 seconds = 33.80 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 22139 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:06 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 9.10608304757213 - SCF energy = -76.02606069014942 - One-electron energy = -122.98505121996544 - Two-electron energy = 37.85290748224394 - Reference energy = -76.02606069014936 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:06 2023 -Module time: - user time = 1.34 seconds = 0.02 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6020.70 seconds = 100.34 minutes - system time = 465.44 seconds = 7.76 minutes - total time = 2028 seconds = 33.80 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 9.106083047572135 - SCF energy (wfn) = -76.026060690149421 - Reference energy (file100) = -76.026060690149365 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-08 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.2049118624075180 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.204911862407518 0.000e+00 0.000000 0.000000 0.000000 0.110679 - 1 -0.209714535097973 2.701e-02 0.004137 0.008825 0.008825 0.117640 - 2 -0.213753594574117 9.622e-03 0.004883 0.010167 0.010167 0.123162 - 3 -0.214190133684819 2.547e-03 0.005338 0.011008 0.011008 0.124465 - 4 -0.214201235718364 5.811e-04 0.005380 0.011226 0.011226 0.124675 - 5 -0.214213375446077 1.736e-04 0.005404 0.011340 0.011340 0.124713 - 6 -0.214211419986122 5.731e-05 0.005413 0.011387 0.011387 0.124706 - 7 -0.214211182839899 1.541e-05 0.005416 0.011402 0.011402 0.124704 - 8 -0.214211055031971 2.704e-06 0.005416 0.011404 0.011404 0.124704 - 9 -0.214211004515215 6.689e-07 0.005416 0.011404 0.011404 0.124704 - 10 -0.214211020145922 1.361e-07 0.005416 0.011404 0.011404 0.124704 - 11 -0.214211018672264 2.907e-08 0.005416 0.011404 0.011404 0.124704 - 12 -0.214211018977888 4.857e-09 0.005416 0.011404 0.011404 0.124704 - - Iterations converged. - - - Largest TIA Amplitudes: - 3 0 0.0077510702 - 2 12 0.0074897927 - 2 1 -0.0060273499 - 3 13 0.0051923780 - 2 6 0.0049145732 - 1 4 0.0043200565 - 1 0 -0.0035925126 - 4 9 -0.0033909426 - 4 5 -0.0032336389 - 3 3 -0.0031389474 - - Largest TIjAb Amplitudes: - 4 4 5 5 -0.0514137702 - 2 2 2 2 -0.0364104301 - 3 3 4 4 -0.0344582148 - 2 2 1 1 -0.0307735160 - 3 4 4 5 0.0281384403 - 4 3 5 4 0.0281384403 - 2 2 3 3 -0.0275936996 - 3 3 2 2 -0.0259008547 - 2 4 6 5 -0.0229496756 - 4 2 5 6 -0.0229496756 - - SCF energy (wfn) = -76.026060690149421 - Reference energy (file100) = -76.026060690149365 - - Opposite-spin MP2 correlation energy = -0.153207982022809 - Same-spin MP2 correlation energy = -0.051703880384709 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.204911862407518 - * MP2 total energy = -76.230972552556878 - - Opposite-spin CCSD correlation energy = -0.168131768590249 - Same-spin CCSD correlation energy = -0.046079250387638 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.214211018977888 - * CCSD total energy = -76.240271709127256 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 9.106083047572135 - SCF energy (wfn) = -76.026060690149421 - Reference energy (file100) = -76.026060690149365 - CCSD energy (file100) = -0.214211018977888 - Total CCSD energy (file100) = -76.240271709127256 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.003128514833442 - * CCSD(T) total energy = -76.243400223960691 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.41 - - - //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// - // FiniteDifference Results // - //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// - // FiniteDifference Computations // - //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0147723549478593, 0.5202536763291923, - 0.0, -1.0146045311813028, 0.5202536763291923, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:07 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 - H 1.014772354948 0.520253676329 0.000000000000 1.007825032230 - H -1.014604531181 0.520253676329 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99488 B = 29.00772 C = 22.38228 [cm^-1] - Rotational constants: A = 2937812.55784 B = 869629.70166 C = 671004.01899 [MHz] - Nuclear repulsion = 14.148676419353466 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2965634232E-02. - Reciprocal condition number of the overlap matrix is 2.9964433405E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49064073504690 -7.54906e+01 0.00000e+00 - @RHF iter 1: -75.38421185117591 1.06429e-01 2.22320e-02 ADIIS/DIIS - @RHF iter 2: -75.45956449661141 -7.53526e-02 9.28012e-03 ADIIS/DIIS - @RHF iter 3: -75.47382750180270 -1.42630e-02 8.89596e-04 ADIIS/DIIS - @RHF iter 4: -75.47407611544450 -2.48614e-04 8.75738e-05 DIIS - @RHF iter 5: -75.47407834986360 -2.23442e-06 1.11160e-05 DIIS - @RHF iter 6: -75.47407840050774 -5.06441e-08 2.05424e-06 DIIS - @RHF iter 7: -75.47407840253422 -2.02648e-09 2.94944e-07 DIIS - @RHF iter 8: -75.47407840258208 -4.78622e-11 4.48988e-08 DIIS - @RHF iter 9: -75.47407840258333 -1.25056e-12 5.49492e-09 DIIS - @RHF iter 10: -75.47407840258330 2.84217e-14 8.95769e-10 DIIS - @RHF iter 11: -75.47407840258342 -1.13687e-13 5.86121e-11 DIIS - @RHF iter 12: -75.47407840258333 8.52651e-14 8.28945e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490014 2A -1.562284 3A -0.980326 - 4A -0.599457 5A -0.534162 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055500 - 9A 1.090888 10A 1.137143 11A 1.219713 - 12A 1.320461 13A 1.546543 14A 1.559885 - 15A 2.048674 16A 2.053000 17A 2.285673 - 18A 3.339165 19A 3.453109 20A 3.462682 - 21A 3.816173 22A 3.832312 23A 4.816738 - 24A 5.425779 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47407840258333 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1486764193534658 - One-Electron Energy = -130.9130246557361943 - Two-Electron Energy = 41.2902698337993996 - Total Energy = -75.4740784025833307 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000200 0.0000832 0.0000633 - Dipole Y : 0.0689544 0.5160160 0.5849704 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.5849704 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:07 2023 -Module time: - user time = 4.65 seconds = 0.08 minutes - system time = 0.32 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6035.65 seconds = 100.59 minutes - system time = 466.82 seconds = 7.78 minutes - total time = 2029 seconds = 33.82 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 21821 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:08 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14867641935347 - SCF energy = -75.47407840258333 - One-electron energy = -130.91302465570249 - Two-electron energy = 41.29026983376571 - Reference energy = -75.47407840258332 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:08 2023 -Module time: - user time = 1.33 seconds = 0.02 minutes - system time = 0.18 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6038.07 seconds = 100.63 minutes - system time = 467.12 seconds = 7.79 minutes - total time = 2030 seconds = 33.83 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148676419353466 - SCF energy (wfn) = -75.474078402583331 - Reference energy (file100) = -75.474078402583316 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809411786504768 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941178650477 0.000e+00 0.000000 0.000000 0.000000 0.089163 - 1 -0.187760192702822 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189820916084042 4.990e-03 0.003429 0.007390 0.007390 0.096648 - 3 -0.189956339572902 1.029e-03 0.003635 0.007848 0.007848 0.096994 - 4 -0.189951514459907 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953171323517 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189952902550958 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189952820388583 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189952835026006 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189952830622736 7.150e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189952831721344 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189952831840795 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189952831901172 4.624e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189952831898320 7.661e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067426656 - 1 0 -0.0058200003 - 3 2 -0.0033015876 - 2 14 0.0028009891 - 3 5 0.0025474098 - 4 3 -0.0022300137 - 1 5 -0.0018485171 - 2 17 0.0018063763 - 3 0 0.0017524284 - 3 7 0.0016779127 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438089596 - 3 3 2 2 -0.0371729571 - 3 4 2 3 -0.0281862947 - 4 3 3 2 -0.0281862947 - 2 2 6 6 -0.0258840184 - 2 2 5 5 -0.0226427065 - 2 4 6 3 -0.0185476925 - 4 2 3 6 -0.0185476925 - 3 3 9 9 -0.0182046364 - 2 3 6 2 -0.0177310559 - - SCF energy (wfn) = -75.474078402583331 - Reference energy (file100) = -75.474078402583316 - - Opposite-spin MP2 correlation energy = -0.133509021996386 - Same-spin MP2 correlation energy = -0.047432156654091 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941178650477 - * MP2 total energy = -75.655019581233788 - - Opposite-spin CCSD correlation energy = -0.145094986238925 - Same-spin CCSD correlation energy = -0.044857845659395 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189952831898320 - * CCSD total energy = -75.664031234481641 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148676419353466 - SCF energy (wfn) = -75.474078402583331 - Reference energy (file100) = -75.474078402583316 - CCSD energy (file100) = -0.189952831898320 - Total CCSD energy (file100) = -75.664031234481641 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988122207638 - * CCSD(T) total energy = -75.666019356689276 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.44 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-0.00042881189890486013, -0.06556142256273442, 0.0, 1.018091221072416, 0.5202536763291923, - 0.0, -1.011285665056746, 0.5202536763291923, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:08 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000428811899 -0.065561422563 0.000000000000 15.994914619570 - H 1.018091221072 0.520253676329 0.000000000000 1.007825032230 - H -1.011285665057 0.520253676329 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99664 B = 29.00720 C = 22.38207 [cm^-1] - Rotational constants: A = 2937865.37061 B = 869614.06869 C = 670997.46668 [MHz] - Nuclear repulsion = 14.148767642869618 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2964377488E-02. - Reciprocal condition number of the overlap matrix is 2.9961543427E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49058190957075 -7.54906e+01 0.00000e+00 - @RHF iter 1: -75.38415232223365 1.06430e-01 2.22323e-02 ADIIS/DIIS - @RHF iter 2: -75.45950718576768 -7.53549e-02 9.28028e-03 ADIIS/DIIS - @RHF iter 3: -75.47377070163787 -1.42635e-02 8.89615e-04 ADIIS/DIIS - @RHF iter 4: -75.47401932661477 -2.48625e-04 8.75779e-05 DIIS - @RHF iter 5: -75.47402156137602 -2.23476e-06 1.11183e-05 DIIS - @RHF iter 6: -75.47402161204599 -5.06700e-08 2.05479e-06 DIIS - @RHF iter 7: -75.47402161407402 -2.02803e-09 2.95004e-07 DIIS - @RHF iter 8: -75.47402161412191 -4.78906e-11 4.48984e-08 DIIS - @RHF iter 9: -75.47402161412320 -1.29319e-12 5.49737e-09 DIIS - @RHF iter 10: -75.47402161412315 5.68434e-14 8.97434e-10 DIIS - @RHF iter 11: -75.47402161412317 -2.84217e-14 6.22749e-11 DIIS - @RHF iter 12: -75.47402161412313 4.26326e-14 1.02362e-11 DIIS - @RHF iter 13: -75.47402161412306 7.10543e-14 2.52194e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490018 2A -1.562289 3A -0.980320 - 4A -0.599458 5A -0.534162 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055486 - 9A 1.090883 10A 1.137141 11A 1.219676 - 12A 1.320499 13A 1.546550 14A 1.559888 - 15A 2.048675 16A 2.053006 17A 2.285678 - 18A 3.339082 19A 3.453102 20A 3.462735 - 21A 3.816181 22A 3.832305 23A 4.816502 - 24A 5.426219 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47402161412306 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1487676428696183 - One-Electron Energy = -130.9130845483700796 - Two-Electron Energy = 41.2902952913774044 - Total Energy = -75.4740216141230604 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0008096 0.0033751 0.0025655 - Dipole Y : 0.0689574 0.5160160 0.5849734 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.5849790 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:09 2023 -Module time: - user time = 4.98 seconds = 0.08 minutes - system time = 0.35 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6051.59 seconds = 100.86 minutes - system time = 468.47 seconds = 7.81 minutes - total time = 2031 seconds = 33.85 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 21821 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:09 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14876764286962 - SCF energy = -75.47402161412306 - One-electron energy = -130.91308454833882 - Two-electron energy = 41.29029529134610 - Reference energy = -75.47402161412310 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:09 2023 -Module time: - user time = 1.83 seconds = 0.03 minutes - system time = 0.24 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6054.49 seconds = 100.91 minutes - system time = 468.84 seconds = 7.81 minutes - total time = 2031 seconds = 33.85 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148767642869618 - SCF energy (wfn) = -75.474021614123060 - Reference energy (file100) = -75.474021614123103 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809410303360003 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941030336000 0.000e+00 0.000000 0.000000 0.000000 0.089163 - 1 -0.187760038272877 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189820781486316 4.990e-03 0.003430 0.007391 0.007391 0.096648 - 3 -0.189956209379456 1.029e-03 0.003635 0.007848 0.007848 0.096994 - 4 -0.189951384353735 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953041270612 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189952772521979 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189952690349436 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189952704986308 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189952700582662 7.151e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189952701681249 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189952701800755 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189952701861163 4.626e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189952701858313 7.665e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067425064 - 1 0 -0.0058198187 - 3 2 -0.0033016104 - 2 14 -0.0027997998 - 3 5 0.0025469490 - 4 3 -0.0022301402 - 1 5 -0.0018475167 - 2 17 0.0018056975 - 3 0 0.0017524012 - 3 7 0.0016778350 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438089262 - 3 3 2 2 -0.0371704167 - 3 4 2 3 -0.0281846568 - 4 3 3 2 -0.0281846568 - 2 2 6 6 -0.0258797507 - 2 2 5 5 -0.0226464271 - 2 4 6 3 -0.0185412223 - 4 2 3 6 -0.0185412223 - 3 3 9 9 -0.0182042918 - 2 3 6 2 -0.0177215277 - - SCF energy (wfn) = -75.474021614123060 - Reference energy (file100) = -75.474021614123103 - - Opposite-spin MP2 correlation energy = -0.133508932844437 - Same-spin MP2 correlation energy = -0.047432097491563 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941030336000 - * MP2 total energy = -75.654962644459104 - - Opposite-spin CCSD correlation energy = -0.145094922670315 - Same-spin CCSD correlation energy = -0.044857779187997 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189952701858313 - * CCSD total energy = -75.663974315981420 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148767642869618 - SCF energy (wfn) = -75.474021614123060 - Reference energy (file100) = -75.474021614123103 - CCSD energy (file100) = -0.189952701858313 - Total CCSD energy (file100) = -75.663974315981420 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988133505729 - * CCSD(T) total energy = -75.665962449487139 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.57 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [0.0004076630529166099, -0.06556142256273442, 0.0, 1.0114534888233027, 0.5202536763291923, - 0.0, -1.0179233973058595, 0.5202536763291923, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:10 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O 0.000407663053 -0.065561422563 0.000000000000 15.994914619570 - H 1.011453488823 0.520253676329 0.000000000000 1.007825032230 - H -1.017923397306 0.520253676329 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99647 B = 29.00725 C = 22.38209 [cm^-1] - Rotational constants: A = 2937860.28660 B = 869615.57357 C = 670998.09743 [MHz] - Nuclear repulsion = 14.148758861199836 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2964498452E-02. - Reciprocal condition number of the overlap matrix is 2.9961821592E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49058757244914 -7.54906e+01 0.00000e+00 - @RHF iter 1: -75.38415805283483 1.06430e-01 2.22323e-02 ADIIS/DIIS - @RHF iter 2: -75.45951270284321 -7.53547e-02 9.28026e-03 ADIIS/DIIS - @RHF iter 3: -75.47377616955249 -1.42635e-02 8.89613e-04 ADIIS/DIIS - @RHF iter 4: -75.47402479343809 -2.48624e-04 8.75775e-05 DIIS - @RHF iter 5: -75.47402702816638 -2.23473e-06 1.11180e-05 DIIS - @RHF iter 6: -75.47402707883396 -5.06676e-08 2.05474e-06 DIIS - @RHF iter 7: -75.47402708086180 -2.02785e-09 2.94998e-07 DIIS - @RHF iter 8: -75.47402708090956 -4.77627e-11 4.48985e-08 DIIS - @RHF iter 9: -75.47402708091084 -1.27898e-12 5.49713e-09 DIIS - @RHF iter 10: -75.47402708091082 2.84217e-14 8.97275e-10 DIIS - @RHF iter 11: -75.47402708091087 -5.68434e-14 6.19294e-11 DIIS - @RHF iter 12: -75.47402708091086 1.42109e-14 1.00917e-11 DIIS - @RHF iter 13: -75.47402708091086 0.00000e+00 2.47624e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490018 2A -1.562288 3A -0.980321 - 4A -0.599458 5A -0.534162 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055487 - 9A 1.090883 10A 1.137141 11A 1.219680 - 12A 1.320496 13A 1.546549 14A 1.559888 - 15A 2.048675 16A 2.053005 17A 2.285677 - 18A 3.339090 19A 3.453103 20A 3.462730 - 21A 3.816180 22A 3.832305 23A 4.816525 - 24A 5.426177 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47402708091086 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1487588611998358 - One-Electron Energy = -130.9130787828265170 - Two-Electron Energy = 41.2902928407158214 - Total Energy = -75.4740270809108580 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0007697 -0.0032086 -0.0024389 - Dipole Y : 0.0689571 0.5160160 0.5849731 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.5849782 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:10 2023 -Module time: - user time = 4.85 seconds = 0.08 minutes - system time = 0.36 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6068.52 seconds = 101.14 minutes - system time = 470.33 seconds = 7.84 minutes - total time = 2032 seconds = 33.87 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 21821 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:11 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14875886119984 - SCF energy = -75.47402708091086 - One-electron energy = -130.91307878279636 - Two-electron energy = 41.29029284068564 - Reference energy = -75.47402708091089 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:11 2023 -Module time: - user time = 1.34 seconds = 0.02 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6070.96 seconds = 101.18 minutes - system time = 470.64 seconds = 7.84 minutes - total time = 2033 seconds = 33.88 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148758861199836 - SCF energy (wfn) = -75.474027080910858 - Reference energy (file100) = -75.474027080910886 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809410446130146 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941044613015 0.000e+00 0.000000 0.000000 0.000000 0.089163 - 1 -0.187760053138596 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189820794442869 4.990e-03 0.003430 0.007391 0.007391 0.096648 - 3 -0.189956221912028 1.029e-03 0.003635 0.007848 0.007848 0.096994 - 4 -0.189951396877905 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953053789654 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189952785038718 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189952702867153 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189952717504079 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189952713100469 7.151e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189952714199058 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189952714318559 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189952714378963 4.625e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189952714376113 7.665e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067425217 - 1 0 -0.0058198362 - 3 2 -0.0033016082 - 2 14 -0.0027999142 - 3 5 0.0025469933 - 4 3 -0.0022301280 - 1 5 -0.0018476130 - 2 17 0.0018057627 - 3 0 0.0017524039 - 3 7 0.0016778425 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438089294 - 3 3 2 2 -0.0371706612 - 3 4 2 3 -0.0281848144 - 4 3 3 2 -0.0281848144 - 2 2 6 6 -0.0258801612 - 2 2 5 5 -0.0226460693 - 2 4 6 3 -0.0185418447 - 4 2 3 6 -0.0185418447 - 3 3 9 9 -0.0182043250 - 2 3 6 2 -0.0177224443 - - SCF energy (wfn) = -75.474027080910858 - Reference energy (file100) = -75.474027080910886 - - Opposite-spin MP2 correlation energy = -0.133508941426275 - Same-spin MP2 correlation energy = -0.047432103186740 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941044613015 - * MP2 total energy = -75.654968125523908 - - Opposite-spin CCSD correlation energy = -0.145094928789326 - Same-spin CCSD correlation energy = -0.044857785586787 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189952714376113 - * CCSD total energy = -75.663979795287005 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148758861199836 - SCF energy (wfn) = -75.474027080910858 - Reference energy (file100) = -75.474027080910886 - CCSD energy (file100) = -0.189952714376113 - Total CCSD energy (file100) = -75.663979795287005 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988132418109 - * CCSD(T) total energy = -75.665967927705111 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.51 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06597966003864515, 0.0, 1.0147723549478593, 0.523572542453749, - 0.0, -1.0146045311813028, 0.523572542453749, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:12 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065979660039 0.000000000000 15.994914619570 - H 1.014772354948 0.523572542454 0.000000000000 1.007825032230 - H -1.014604531181 0.523572542454 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 96.75646 B = 29.00772 C = 22.31704 [cm^-1] - Rotational constants: A = 2900685.69183 B = 869629.70160 C = 669048.12182 [MHz] - Nuclear repulsion = 14.126881239778101 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.3058241429E-02. - Reciprocal condition number of the overlap matrix is 3.0182248891E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49426918395267 -7.54943e+01 0.00000e+00 - @RHF iter 1: -75.38946151085361 1.04808e-01 2.22029e-02 ADIIS/DIIS - @RHF iter 2: -75.46464035566655 -7.51788e-02 9.27370e-03 ADIIS/DIIS - @RHF iter 3: -75.47889142599779 -1.42511e-02 8.89569e-04 ADIIS/DIIS - @RHF iter 4: -75.47913971102774 -2.48285e-04 8.72997e-05 DIIS - @RHF iter 5: -75.47914192795889 -2.21693e-06 1.11265e-05 DIIS - @RHF iter 6: -75.47914197866847 -5.07096e-08 2.05581e-06 DIIS - @RHF iter 7: -75.47914198069621 -2.02775e-09 2.94156e-07 DIIS - @RHF iter 8: -75.47914198074369 -4.74785e-11 4.46750e-08 DIIS - @RHF iter 9: -75.47914198074494 -1.25056e-12 5.47763e-09 DIIS - @RHF iter 10: -75.47914198074494 0.00000e+00 8.94611e-10 DIIS - @RHF iter 11: -75.47914198074491 2.84217e-14 5.86655e-11 DIIS - @RHF iter 12: -75.47914198074491 0.00000e+00 8.21637e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490095 2A -1.561913 3A -0.978475 - 4A -0.599877 5A -0.534014 - - Virtual: - - 6A 0.228616 7A 0.275757 8A 1.055730 - 9A 1.091416 10A 1.135323 11A 1.220601 - 12A 1.319666 13A 1.545571 14A 1.560406 - 15A 2.045180 16A 2.048960 17A 2.286158 - 18A 3.339601 19A 3.455735 20A 3.457782 - 21A 3.813110 22A 3.833387 23A 4.812683 - 24A 5.409132 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47914198074491 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1268812397781005 - One-Electron Energy = -130.8832996148761367 - Two-Electron Energy = 41.2772763943531160 - Total Energy = -75.4791419807449131 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000200 0.0000832 0.0000632 - Dipole Y : 0.0678365 0.5193078 0.5871443 - Dipole Z : -0.0000000 0.0000000 -0.0000000 - Magnitude : 0.5871443 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:12 2023 -Module time: - user time = 4.89 seconds = 0.08 minutes - system time = 0.37 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6085.14 seconds = 101.42 minutes - system time = 472.09 seconds = 7.87 minutes - total time = 2034 seconds = 33.90 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 21821 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:12 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.12688123977810 - SCF energy = -75.47914198074491 - One-electron energy = -130.88329961484166 - Two-electron energy = 41.27727639431865 - Reference energy = -75.47914198074491 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:12 2023 -Module time: - user time = 1.46 seconds = 0.02 minutes - system time = 0.18 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6087.73 seconds = 101.46 minutes - system time = 472.39 seconds = 7.87 minutes - total time = 2034 seconds = 33.90 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.126881239778101 - SCF energy (wfn) = -75.479141980744913 - Reference energy (file100) = -75.479141980744913 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1810118085169406 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.181011808516941 0.000e+00 0.000000 0.000000 0.000000 0.089185 - 1 -0.187829766091049 1.806e-02 0.002943 0.006537 0.006537 0.094452 - 2 -0.189893677512576 4.994e-03 0.003428 0.007393 0.007393 0.096668 - 3 -0.190029282071468 1.030e-03 0.003634 0.007851 0.007851 0.097015 - 4 -0.190024484532048 2.309e-04 0.003654 0.007868 0.007868 0.097061 - 5 -0.190026155647577 5.995e-05 0.003659 0.007876 0.007876 0.097064 - 6 -0.190025884581756 1.918e-05 0.003660 0.007875 0.007875 0.097063 - 7 -0.190025802413711 3.529e-06 0.003660 0.007875 0.007875 0.097063 - 8 -0.190025817116511 4.684e-07 0.003660 0.007875 0.007875 0.097063 - 9 -0.190025812670348 7.160e-08 0.003660 0.007875 0.007875 0.097063 - 10 -0.190025813776024 1.301e-08 0.003660 0.007875 0.007875 0.097063 - 11 -0.190025813895496 2.576e-09 0.003660 0.007875 0.007875 0.097063 - 12 -0.190025813955981 4.631e-10 0.003660 0.007875 0.007875 0.097063 - 13 -0.190025813953111 7.683e-11 0.003660 0.007875 0.007875 0.097063 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067465196 - 1 0 -0.0058161880 - 3 2 -0.0032962749 - 2 14 0.0028195750 - 3 5 0.0025421519 - 4 3 -0.0022217188 - 1 5 -0.0018415566 - 2 17 0.0018046135 - 3 0 0.0017466486 - 3 7 0.0016869092 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438185954 - 3 3 2 2 -0.0371217195 - 3 4 2 3 -0.0281661723 - 4 3 3 2 -0.0281661723 - 2 2 6 6 -0.0259139092 - 2 2 5 5 -0.0226359140 - 2 4 6 3 -0.0186249538 - 4 2 3 6 -0.0186249538 - 3 3 9 9 -0.0182230276 - 2 3 6 2 -0.0177867817 - - SCF energy (wfn) = -75.479141980744913 - Reference energy (file100) = -75.479141980744913 - - Opposite-spin MP2 correlation energy = -0.133567071522721 - Same-spin MP2 correlation energy = -0.047444736994220 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.181011808516941 - * MP2 total energy = -75.660153789261855 - - Opposite-spin CCSD correlation energy = -0.145161512247204 - Same-spin CCSD correlation energy = -0.044864301705907 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.190025813953111 - * CCSD total energy = -75.669167794698026 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.126881239778101 - SCF energy (wfn) = -75.479141980744913 - Reference energy (file100) = -75.479141980744913 - CCSD energy (file100) = -0.190025813953111 - Total CCSD energy (file100) = -75.669167794698026 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001990498481031 - * CCSD(T) total energy = -75.671158293179062 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.50 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.0651431850868237, 0.0, 1.0147723549478593, 0.5169348102046356, - 0.0, -1.0146045311813028, 0.5169348102046356, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:13 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065143185087 0.000000000000 15.994914619570 - H 1.014772354948 0.516934810205 0.000000000000 1.007825032230 - H -1.014604531181 0.516934810205 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 99.25723 B = 29.00772 C = 22.44749 [cm^-1] - Rotational constants: A = 2975656.81157 B = 869629.70171 C = 672958.83844 [MHz] - Nuclear repulsion = 14.170436861737826 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2873150701E-02. - Reciprocal condition number of the overlap matrix is 2.9746987003E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.48699043799424 -7.54870e+01 0.00000e+00 - @RHF iter 1: -75.37894503526003 1.08045e-01 2.22611e-02 ADIIS/DIIS - @RHF iter 2: -75.45447151710057 -7.55265e-02 9.28657e-03 ADIIS/DIIS - @RHF iter 3: -75.46874658511989 -1.42751e-02 8.89618e-04 ADIIS/DIIS - @RHF iter 4: -75.46899552732927 -2.48942e-04 8.78512e-05 DIIS - @RHF iter 5: -75.46899777936602 -2.25204e-06 1.11049e-05 DIIS - @RHF iter 6: -75.46899782993739 -5.05714e-08 2.05223e-06 DIIS - @RHF iter 7: -75.46899783196176 -2.02436e-09 2.95731e-07 DIIS - @RHF iter 8: -75.46899783201007 -4.83169e-11 4.51229e-08 DIIS - @RHF iter 9: -75.46899783201142 -1.35003e-12 5.51152e-09 DIIS - @RHF iter 10: -75.46899783201137 5.68434e-14 8.96767e-10 DIIS - @RHF iter 11: -75.46899783201134 2.84217e-14 5.85629e-11 DIIS - @RHF iter 12: -75.46899783201135 -1.42109e-14 8.36013e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.489936 2A -1.562649 3A -0.982175 - 4A -0.599036 5A -0.534310 - - Virtual: - - 6A 0.228948 7A 0.275615 8A 1.055271 - 9A 1.090362 10A 1.138952 11A 1.218822 - 12A 1.321268 13A 1.547496 14A 1.559364 - 15A 2.052195 16A 2.057048 17A 2.285182 - 18A 3.338683 19A 3.450455 20A 3.467590 - 21A 3.819236 22A 3.831204 23A 4.820822 - 24A 5.442514 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.46899783201135 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1704368617378265 - One-Electron Energy = -130.9426571683239899 - Two-Electron Energy = 41.3032224745748096 - Total Energy = -75.4689978320113539 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000199 0.0000832 0.0000633 - Dipole Y : 0.0700607 0.5127241 0.5827848 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.5827848 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:14 2023 -Module time: - user time = 4.84 seconds = 0.08 minutes - system time = 0.37 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6101.60 seconds = 101.69 minutes - system time = 473.77 seconds = 7.90 minutes - total time = 2036 seconds = 33.93 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 21821 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:14 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.17043686173783 - SCF energy = -75.46899783201135 - One-electron energy = -130.94265716829128 - Two-electron energy = 41.30322247454213 - Reference energy = -75.46899783201131 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:14 2023 -Module time: - user time = 1.40 seconds = 0.02 minutes - system time = 0.20 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6104.10 seconds = 101.73 minutes - system time = 474.10 seconds = 7.90 minutes - total time = 2036 seconds = 33.93 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.170436861737826 - SCF energy (wfn) = -75.468997832011354 - Reference energy (file100) = -75.468997832011311 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1808711525253082 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180871152525308 0.000e+00 0.000000 0.000000 0.000000 0.089142 - 1 -0.187691171795538 1.804e-02 0.002945 0.006532 0.006532 0.094414 - 2 -0.189748729100818 4.985e-03 0.003431 0.007388 0.007388 0.096628 - 3 -0.189883975161346 1.029e-03 0.003636 0.007845 0.007845 0.096974 - 4 -0.189879123015136 2.304e-04 0.003656 0.007862 0.007862 0.097021 - 5 -0.189880765780808 5.990e-05 0.003661 0.007870 0.007870 0.097023 - 6 -0.189880499333263 1.917e-05 0.003663 0.007869 0.007869 0.097022 - 7 -0.189880417177454 3.513e-06 0.003663 0.007869 0.007869 0.097022 - 8 -0.189880431748916 4.659e-07 0.003663 0.007869 0.007869 0.097022 - 9 -0.189880427388048 7.141e-08 0.003663 0.007868 0.007868 0.097022 - 10 -0.189880428479731 1.302e-08 0.003663 0.007868 0.007868 0.097022 - 11 -0.189880428599159 2.575e-09 0.003663 0.007868 0.007868 0.097022 - 12 -0.189880428659428 4.617e-10 0.003663 0.007868 0.007868 0.097022 - 13 -0.189880428656592 7.639e-11 0.003663 0.007868 0.007868 0.097022 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067387832 - 1 0 -0.0058237715 - 3 2 -0.0033068750 - 2 14 0.0027824201 - 3 5 0.0025524428 - 4 3 -0.0022383381 - 1 5 -0.0018555904 - 2 17 0.0018080434 - 3 0 0.0017578726 - 3 7 0.0016689341 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0437994245 - 3 3 2 2 -0.0372241141 - 3 4 2 3 -0.0282064021 - 4 3 3 2 -0.0282064021 - 2 2 6 6 -0.0258521273 - 2 2 5 5 -0.0226490846 - 2 4 6 3 -0.0184688957 - 4 2 3 6 -0.0184688957 - 3 3 9 9 -0.0181855247 - 2 3 6 2 -0.0176738988 - - SCF energy (wfn) = -75.468997832011354 - Reference energy (file100) = -75.468997832011311 - - Opposite-spin MP2 correlation energy = -0.133451409812868 - Same-spin MP2 correlation energy = -0.047419742712441 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180871152525308 - * MP2 total energy = -75.649868984536624 - - Opposite-spin CCSD correlation energy = -0.145028931621425 - Same-spin CCSD correlation energy = -0.044851497035167 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189880428656592 - * CCSD total energy = -75.658878260667905 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.170436861737826 - SCF energy (wfn) = -75.468997832011354 - Reference energy (file100) = -75.468997832011311 - CCSD energy (file100) = -0.189880428656592 - Total CCSD energy (file100) = -75.658878260667905 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001985772268256 - * CCSD(T) total energy = -75.660864032936161 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.45 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, -0.00041823747591073504, 1.0147723549478593, - 0.5202536763291923, 0.0033188661245566312, -1.0146045311813028, 0.5202536763291923, - 0.0033188661245566312], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:15 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 -0.000418237476 15.994914619570 - H 1.014772354948 0.520253676329 0.003318866125 1.007825032230 - H -1.014604531181 0.520253676329 0.003318866125 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99089 B = 29.00772 C = 22.38208 [cm^-1] - Rotational constants: A = 2937693.00619 B = 869629.70166 C = 670997.78205 [MHz] - Nuclear repulsion = 14.148606955422354 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2965929425E-02. - Reciprocal condition number of the overlap matrix is 2.9965127585E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49065234338278 -7.54907e+01 0.00000e+00 - @RHF iter 1: -75.38422862313880 1.06424e-01 2.22319e-02 ADIIS/DIIS - @RHF iter 2: -75.45958071414827 -7.53521e-02 9.28010e-03 ADIIS/DIIS - @RHF iter 3: -75.47384368106694 -1.42630e-02 8.89596e-04 ADIIS/DIIS - @RHF iter 4: -75.47409229366059 -2.48613e-04 8.75730e-05 DIIS - @RHF iter 5: -75.47409452802367 -2.23436e-06 1.11161e-05 DIIS - @RHF iter 6: -75.47409457866813 -5.06445e-08 2.05425e-06 DIIS - @RHF iter 7: -75.47409458069458 -2.02645e-09 2.94942e-07 DIIS - @RHF iter 8: -75.47409458074249 -4.79048e-11 4.48981e-08 DIIS - @RHF iter 9: -75.47409458074371 -1.22213e-12 5.49487e-09 DIIS - @RHF iter 10: -75.47409458074378 -7.10543e-14 8.95767e-10 DIIS - @RHF iter 11: -75.47409458074372 5.68434e-14 5.86123e-11 DIIS - @RHF iter 12: -75.47409458074372 0.00000e+00 8.28845e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490014 2A -1.562283 3A -0.980320 - 4A -0.599458 5A -0.534161 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055501 - 9A 1.090889 10A 1.137137 11A 1.219716 - 12A 1.320459 13A 1.546540 14A 1.559887 - 15A 2.048663 16A 2.052987 17A 2.285674 - 18A 3.339167 19A 3.453117 20A 3.462667 - 21A 3.816163 22A 3.832315 23A 4.816725 - 24A 5.425726 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47409458074372 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1486069554223537 - One-Electron Energy = -130.9129299902704702 - Two-Electron Energy = 41.2902284541043940 - Total Energy = -75.4740945807437242 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000200 0.0000832 0.0000633 - Dipole Y : 0.0689494 0.5160160 0.5849654 - Dipole Z : 0.0004399 0.0032918 0.0037317 - Magnitude : 0.5849773 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:15 2023 -Module time: - user time = 4.78 seconds = 0.08 minutes - system time = 0.36 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6117.43 seconds = 101.96 minutes - system time = 475.45 seconds = 7.92 minutes - total time = 2037 seconds = 33.95 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39330 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:15 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14860695542235 - SCF energy = -75.47409458074372 - One-electron energy = -130.91292999023705 - Two-electron energy = 41.29022845407091 - Reference energy = -75.47409458074378 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:15 2023 -Module time: - user time = 1.34 seconds = 0.02 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6119.86 seconds = 102.00 minutes - system time = 475.76 seconds = 7.93 minutes - total time = 2037 seconds = 33.95 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148606955422354 - SCF energy (wfn) = -75.474094580743724 - Reference energy (file100) = -75.474094580743781 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809414029753009 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941402975301 0.000e+00 0.000000 0.000000 0.000000 0.089163 - 1 -0.187760413739620 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821147254486 4.990e-03 0.003429 0.007390 0.007390 0.096648 - 3 -0.189956571315078 1.029e-03 0.003635 0.007848 0.007848 0.096994 - 4 -0.189951746289175 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953403197997 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953134418072 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189953052255678 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189953066893311 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189953062489905 7.150e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189953063588535 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189953063707986 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189953063768363 4.624e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189953063765511 7.661e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067426779 - 1 0 -0.0058199882 - 3 2 -0.0033015707 - 2 14 0.0028010483 - 3 5 0.0025473934 - 4 3 -0.0022299872 - 1 5 -0.0018484947 - 2 17 0.0018063708 - 3 0 0.0017524105 - 3 7 0.0016779414 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438089902 - 3 3 2 2 -0.0371727938 - 3 4 2 3 -0.0281862306 - 4 3 3 2 -0.0281862306 - 2 2 6 6 -0.0258841169 - 2 2 5 5 -0.0226426855 - 2 4 6 3 -0.0185479413 - 4 2 3 6 -0.0185479413 - 3 3 9 9 -0.0182046962 - 2 3 6 2 -0.0177312359 - - SCF energy (wfn) = -75.474094580743724 - Reference energy (file100) = -75.474094580743781 - - Opposite-spin MP2 correlation energy = -0.133509206458814 - Same-spin MP2 correlation energy = -0.047432196516487 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941402975301 - * MP2 total energy = -75.655035983719088 - - Opposite-spin CCSD correlation energy = -0.145095197684163 - Same-spin CCSD correlation energy = -0.044857866081348 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189953063765511 - * CCSD total energy = -75.664047644509296 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148606955422354 - SCF energy (wfn) = -75.474094580743724 - Reference energy (file100) = -75.474094580743781 - CCSD energy (file100) = -0.189953063765511 - Total CCSD energy (file100) = -75.664047644509296 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988129745142 - * CCSD(T) total energy = -75.666035774254439 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.50 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.00041823747591073504, 1.0147723549478593, - 0.5202536763291923, -0.0033188661245566312, -1.0146045311813028, 0.5202536763291923, - -0.0033188661245566312], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:16 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000418237476 15.994914619570 - H 1.014772354948 0.520253676329 -0.003318866125 1.007825032230 - H -1.014604531181 0.520253676329 -0.003318866125 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99089 B = 29.00772 C = 22.38208 [cm^-1] - Rotational constants: A = 2937693.00619 B = 869629.70166 C = 670997.78205 [MHz] - Nuclear repulsion = 14.148606955422354 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2965929425E-02. - Reciprocal condition number of the overlap matrix is 2.9965127585E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49065234338275 -7.54907e+01 0.00000e+00 - @RHF iter 1: -75.38422862313877 1.06424e-01 2.22319e-02 ADIIS/DIIS - @RHF iter 2: -75.45958071414826 -7.53521e-02 9.28010e-03 ADIIS/DIIS - @RHF iter 3: -75.47384368106692 -1.42630e-02 8.89596e-04 ADIIS/DIIS - @RHF iter 4: -75.47409229366060 -2.48613e-04 8.75730e-05 DIIS - @RHF iter 5: -75.47409452802363 -2.23436e-06 1.11161e-05 DIIS - @RHF iter 6: -75.47409457866813 -5.06445e-08 2.05425e-06 DIIS - @RHF iter 7: -75.47409458069460 -2.02647e-09 2.94942e-07 DIIS - @RHF iter 8: -75.47409458074245 -4.78479e-11 4.48981e-08 DIIS - @RHF iter 9: -75.47409458074370 -1.25056e-12 5.49487e-09 DIIS - @RHF iter 10: -75.47409458074368 1.42109e-14 8.95767e-10 DIIS - @RHF iter 11: -75.47409458074371 -2.84217e-14 5.86128e-11 DIIS - @RHF iter 12: -75.47409458074374 -2.84217e-14 8.28889e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490014 2A -1.562283 3A -0.980320 - 4A -0.599458 5A -0.534161 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055501 - 9A 1.090889 10A 1.137137 11A 1.219716 - 12A 1.320459 13A 1.546540 14A 1.559887 - 15A 2.048663 16A 2.052987 17A 2.285674 - 18A 3.339167 19A 3.453117 20A 3.462667 - 21A 3.816163 22A 3.832315 23A 4.816725 - 24A 5.425726 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47409458074374 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1486069554223537 - One-Electron Energy = -130.9129299902705270 - Two-Electron Energy = 41.2902284541044509 - Total Energy = -75.4740945807437242 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000200 0.0000832 0.0000633 - Dipole Y : 0.0689494 0.5160160 0.5849654 - Dipole Z : -0.0004399 -0.0032918 -0.0037317 - Magnitude : 0.5849773 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:17 2023 -Module time: - user time = 4.83 seconds = 0.08 minutes - system time = 0.37 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6133.92 seconds = 102.23 minutes - system time = 477.21 seconds = 7.95 minutes - total time = 2039 seconds = 33.98 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39330 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:17 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14860695542235 - SCF energy = -75.47409458074374 - One-electron energy = -130.91292999023682 - Two-electron energy = 41.29022845407078 - Reference energy = -75.47409458074368 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:17 2023 -Module time: - user time = 1.39 seconds = 0.02 minutes - system time = 0.17 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6136.44 seconds = 102.27 minutes - system time = 477.50 seconds = 7.96 minutes - total time = 2039 seconds = 33.98 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148606955422354 - SCF energy (wfn) = -75.474094580743738 - Reference energy (file100) = -75.474094580743682 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809414029753003 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941402975300 0.000e+00 0.000000 0.000000 0.000000 0.089163 - 1 -0.187760413739619 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821147254485 4.990e-03 0.003429 0.007390 0.007390 0.096648 - 3 -0.189956571315077 1.029e-03 0.003635 0.007848 0.007848 0.096994 - 4 -0.189951746289174 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953403197996 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953134418072 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189953052255677 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189953066893310 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189953062489904 7.150e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189953063588534 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189953063707986 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189953063768362 4.624e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189953063765510 7.661e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067426779 - 1 0 -0.0058199882 - 3 2 -0.0033015707 - 2 14 0.0028010483 - 3 5 0.0025473934 - 4 3 -0.0022299872 - 1 5 -0.0018484947 - 2 17 0.0018063708 - 3 0 0.0017524105 - 3 7 0.0016779414 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438089902 - 3 3 2 2 -0.0371727938 - 3 4 2 3 -0.0281862306 - 4 3 3 2 -0.0281862306 - 2 2 6 6 -0.0258841169 - 2 2 5 5 -0.0226426855 - 2 4 6 3 -0.0185479413 - 4 2 3 6 -0.0185479413 - 3 3 9 9 -0.0182046962 - 2 3 6 2 -0.0177312359 - - SCF energy (wfn) = -75.474094580743738 - Reference energy (file100) = -75.474094580743682 - - Opposite-spin MP2 correlation energy = -0.133509206458814 - Same-spin MP2 correlation energy = -0.047432196516487 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941402975300 - * MP2 total energy = -75.655035983718989 - - Opposite-spin CCSD correlation energy = -0.145095197684162 - Same-spin CCSD correlation energy = -0.044857866081348 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189953063765510 - * CCSD total energy = -75.664047644509196 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148606955422354 - SCF energy (wfn) = -75.474094580743738 - Reference energy (file100) = -75.474094580743682 - CCSD energy (file100) = -0.189953063765510 - Total CCSD energy (file100) = -75.664047644509196 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988129745142 - * CCSD(T) total energy = -75.666035774254340 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.46 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0112505732193091, 0.5202536763291923, - 0.0, -1.0110827494527526, 0.5202536763291923, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:18 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 - H 1.011250573219 0.520253676329 0.000000000000 1.007825032230 - H -1.011082749453 0.520253676329 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99488 B = 29.21014 C = 22.50260 [cm^-1] - Rotational constants: A = 2937812.55816 B = 875697.89890 C = 674611.04762 [MHz] - Nuclear repulsion = 14.186018083809584 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2884248642E-02. - Reciprocal condition number of the overlap matrix is 2.9748958316E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.48519873522724 -7.54852e+01 0.00000e+00 - @RHF iter 1: -75.37556789287574 1.09631e-01 2.22831e-02 ADIIS/DIIS - @RHF iter 2: -75.45123665217092 -7.56688e-02 9.28996e-03 ADIIS/DIIS - @RHF iter 3: -75.46551490452846 -1.42783e-02 8.90310e-04 ADIIS/DIIS - @RHF iter 4: -75.46576396798351 -2.49063e-04 8.76348e-05 DIIS - @RHF iter 5: -75.46576620797258 -2.23999e-06 1.11228e-05 DIIS - @RHF iter 6: -75.46576625889081 -5.09182e-08 2.06928e-06 DIIS - @RHF iter 7: -75.46576626096332 -2.07251e-09 2.98285e-07 DIIS - @RHF iter 8: -75.46576626101255 -4.92264e-11 4.51484e-08 DIIS - @RHF iter 9: -75.46576626101374 -1.19371e-12 5.51558e-09 DIIS - @RHF iter 10: -75.46576626101381 -7.10543e-14 8.98302e-10 DIIS - @RHF iter 11: -75.46576626101374 7.10543e-14 5.82757e-11 DIIS - @RHF iter 12: -75.46576626101383 -8.52651e-14 8.35105e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490016 2A -1.563988 3A -0.981270 - 4A -0.600130 5A -0.534489 - - Virtual: - - 6A 0.228830 7A 0.275755 8A 1.054494 - 9A 1.089827 10A 1.136689 11A 1.223648 - 12A 1.321919 13A 1.546417 14A 1.561361 - 15A 2.049386 16A 2.054188 17A 2.289190 - 18A 3.342755 19A 3.456452 20A 3.464156 - 21A 3.817384 22A 3.835861 23A 4.828676 - 24A 5.442007 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.46576626101383 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1860180838095840 - One-Electron Energy = -130.9637848127839561 - Two-Electron Energy = 41.3120004679605444 - Total Energy = -75.4657662610138260 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000201 0.0000832 0.0000632 - Dipole Y : 0.0695957 0.5160160 0.5856116 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.5856116 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:18 2023 -Module time: - user time = 4.94 seconds = 0.08 minutes - system time = 0.33 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6150.00 seconds = 102.50 minutes - system time = 478.82 seconds = 7.98 minutes - total time = 2040 seconds = 34.00 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 21821 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:18 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.18601808380958 - SCF energy = -75.46576626101383 - One-electron energy = -130.96378481275121 - Two-electron energy = 41.31200046792777 - Reference energy = -75.46576626101387 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:18 2023 -Module time: - user time = 1.37 seconds = 0.02 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6152.47 seconds = 102.54 minutes - system time = 479.14 seconds = 7.99 minutes - total time = 2040 seconds = 34.00 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.186018083809584 - SCF energy (wfn) = -75.465766261013826 - Reference energy (file100) = -75.465766261013869 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1808147287943992 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180814728794399 0.000e+00 0.000000 0.000000 0.000000 0.089120 - 1 -0.187635931200734 1.804e-02 0.002948 0.006539 0.006539 0.094393 - 2 -0.189691858758841 4.981e-03 0.003433 0.007396 0.007396 0.096605 - 3 -0.189827041131928 1.028e-03 0.003639 0.007853 0.007853 0.096951 - 4 -0.189822156228112 2.305e-04 0.003659 0.007870 0.007870 0.096997 - 5 -0.189823794155602 5.996e-05 0.003664 0.007878 0.007878 0.097000 - 6 -0.189823528209260 1.914e-05 0.003665 0.007877 0.007877 0.096999 - 7 -0.189823445941245 3.502e-06 0.003665 0.007877 0.007877 0.096999 - 8 -0.189823460412646 4.640e-07 0.003665 0.007877 0.007877 0.096999 - 9 -0.189823456052884 7.114e-08 0.003665 0.007877 0.007877 0.096999 - 10 -0.189823457139607 1.296e-08 0.003665 0.007877 0.007877 0.096999 - 11 -0.189823457258841 2.565e-09 0.003665 0.007877 0.007877 0.096999 - 12 -0.189823457319025 4.604e-10 0.003665 0.007877 0.007877 0.096999 - 13 -0.189823457316208 7.612e-11 0.003665 0.007877 0.007877 0.096999 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067474620 - 1 0 -0.0058162120 - 3 2 -0.0033296970 - 2 14 0.0027892288 - 3 5 0.0025441527 - 4 3 -0.0022419339 - 1 5 -0.0018309864 - 2 17 0.0018074085 - 3 0 0.0017721504 - 3 7 0.0016730903 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0437623871 - 3 3 2 2 -0.0371308885 - 3 4 2 3 -0.0281512024 - 4 3 3 2 -0.0281512024 - 2 2 6 6 -0.0258620841 - 2 2 5 5 -0.0225827843 - 2 4 6 3 -0.0184685907 - 4 2 3 6 -0.0184685907 - 3 3 9 9 -0.0182514729 - 2 3 6 2 -0.0176600704 - - SCF energy (wfn) = -75.465766261013826 - Reference energy (file100) = -75.465766261013869 - - Opposite-spin MP2 correlation energy = -0.133409183429176 - Same-spin MP2 correlation energy = -0.047405545365224 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180814728794399 - * MP2 total energy = -75.646580989808271 - - Opposite-spin CCSD correlation energy = -0.144981418409090 - Same-spin CCSD correlation energy = -0.044842038907118 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189823457316208 - * CCSD total energy = -75.655589718330077 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.186018083809584 - SCF energy (wfn) = -75.465766261013826 - Reference energy (file100) = -75.465766261013869 - CCSD energy (file100) = -0.189823457316208 - Total CCSD energy (file100) = -75.655589718330077 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001985709188288 - * CCSD(T) total energy = -75.657575427518367 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.50 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0182941366764096, 0.5202536763291923, - 0.0, -1.018126312909853, 0.5202536763291923, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:19 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 - H 1.018294136676 0.520253676329 0.000000000000 1.007825032230 - H -1.018126312910 0.520253676329 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99488 B = 28.80741 C = 22.26284 [cm^-1] - Rotational constants: A = 2937812.55752 B = 863624.36143 C = 667423.01611 [MHz] - Nuclear repulsion = 14.111500856736948 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.3047300844E-02. - Reciprocal condition number of the overlap matrix is 3.0181023987E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49598141558415 -7.54960e+01 0.00000e+00 - @RHF iter 1: -75.39275631207624 1.03225e-01 2.21812e-02 ADIIS/DIIS - @RHF iter 2: -75.46779486212493 -7.50386e-02 9.27034e-03 ADIIS/DIIS - @RHF iter 3: -75.48204281703764 -1.42480e-02 8.88890e-04 ADIIS/DIIS - @RHF iter 4: -75.48229098563642 -2.48169e-04 8.75174e-05 DIIS - @RHF iter 5: -75.48229321482538 -2.22919e-06 1.11102e-05 DIIS - @RHF iter 6: -75.48229326520737 -5.03820e-08 2.03893e-06 DIIS - @RHF iter 7: -75.48229326718746 -1.98008e-09 2.91467e-07 DIIS - @RHF iter 8: -75.48229326723393 -4.64695e-11 4.46279e-08 DIIS - @RHF iter 9: -75.48229326723511 -1.17950e-12 5.47245e-09 DIIS - @RHF iter 10: -75.48229326723512 -1.42109e-14 8.92772e-10 DIIS - @RHF iter 11: -75.48229326723512 0.00000e+00 5.89681e-11 DIIS - @RHF iter 12: -75.48229326723514 -1.42109e-14 8.22546e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490019 2A -1.560585 3A -0.979375 - 4A -0.598786 5A -0.533836 - - Virtual: - - 6A 0.228733 7A 0.275616 8A 1.056499 - 9A 1.091947 10A 1.137585 11A 1.215790 - 12A 1.319012 13A 1.546675 14A 1.558416 - 15A 2.047962 16A 2.051810 17A 2.282160 - 18A 3.335572 19A 3.449777 20A 3.461170 - 21A 3.814956 22A 3.828720 23A 4.804933 - 24A 5.409774 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.48229326723514 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1115008567369475 - One-Electron Energy = -130.8623862074463204 - Two-Electron Energy = 41.2685920834742319 - Total Energy = -75.4822932672351357 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000199 0.0000832 0.0000634 - Dipole Y : 0.0683175 0.5160160 0.5843335 - Dipole Z : -0.0000000 0.0000000 -0.0000000 - Magnitude : 0.5843335 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:20 2023 -Module time: - user time = 4.91 seconds = 0.08 minutes - system time = 0.36 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6166.35 seconds = 102.77 minutes - system time = 480.57 seconds = 8.01 minutes - total time = 2042 seconds = 34.03 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 21821 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:20 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.11150085673695 - SCF energy = -75.48229326723514 - One-electron energy = -130.86238620741219 - Two-electron energy = 41.26859208344008 - Reference energy = -75.48229326723516 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:20 2023 -Module time: - user time = 1.34 seconds = 0.02 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6168.78 seconds = 102.81 minutes - system time = 480.88 seconds = 8.01 minutes - total time = 2042 seconds = 34.03 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.111500856736948 - SCF energy (wfn) = -75.482293267235136 - Reference energy (file100) = -75.482293267235164 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1810673939048311 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.181067393904831 0.000e+00 0.000000 0.000000 0.000000 0.089207 - 1 -0.187884163984825 1.806e-02 0.002941 0.006530 0.006530 0.094473 - 2 -0.189949720394532 4.998e-03 0.003426 0.007385 0.007385 0.096691 - 3 -0.190085389540904 1.031e-03 0.003631 0.007842 0.007842 0.097038 - 4 -0.190080624502497 2.308e-04 0.003651 0.007859 0.007859 0.097084 - 5 -0.190082300420837 5.989e-05 0.003656 0.007867 0.007867 0.097087 - 6 -0.190082028857380 1.921e-05 0.003658 0.007867 0.007867 0.097086 - 7 -0.190081946804727 3.541e-06 0.003658 0.007866 0.007866 0.097086 - 8 -0.190081961607395 4.703e-07 0.003658 0.007866 0.007866 0.097086 - 9 -0.190081957159903 7.187e-08 0.003658 0.007866 0.007866 0.097086 - 10 -0.190081958270629 1.308e-08 0.003658 0.007866 0.007866 0.097086 - 11 -0.190081958390299 2.587e-09 0.003658 0.007866 0.007866 0.097086 - 12 -0.190081958450869 4.644e-10 0.003658 0.007866 0.007866 0.097086 - 13 -0.190081958447978 7.711e-11 0.003658 0.007866 0.007866 0.097086 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067379062 - 1 0 -0.0058238270 - 3 2 -0.0032730971 - 2 14 0.0028128589 - 3 5 0.0025510498 - 4 3 -0.0022181278 - 1 5 -0.0018659678 - 2 17 0.0018051951 - 3 0 0.0017327697 - 3 7 0.0016825984 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438557199 - 3 3 2 2 -0.0372134857 - 3 4 2 3 -0.0282209071 - 4 3 3 2 -0.0282209071 - 2 2 6 6 -0.0259049427 - 2 2 5 5 -0.0227014864 - 2 4 6 3 -0.0186269972 - 4 2 3 6 -0.0186269972 - 3 3 9 9 -0.0181573224 - 2 3 6 2 -0.0178017148 - - SCF energy (wfn) = -75.482293267235136 - Reference energy (file100) = -75.482293267235164 - - Opposite-spin MP2 correlation energy = -0.133608705679304 - Same-spin MP2 correlation energy = -0.047458688225527 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.181067393904831 - * MP2 total energy = -75.663360661139990 - - Opposite-spin CCSD correlation energy = -0.145208419887179 - Same-spin CCSD correlation energy = -0.044873538560799 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.190081958447978 - * CCSD total energy = -75.672375225683140 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.111500856736948 - SCF energy (wfn) = -75.482293267235136 - Reference energy (file100) = -75.482293267235164 - CCSD energy (file100) = -0.190081958447978 - Total CCSD energy (file100) = -75.672375225683140 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001990548025550 - * CCSD(T) total energy = -75.674365773708686 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.47 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0147723549478593, 0.5167318946006422, - 0.0, -1.0146045311813028, 0.5237754580577424, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:21 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 - H 1.014772354948 0.516731894601 0.000000000000 1.007825032230 - H -1.014604531181 0.523775458058 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99640 B = 29.00724 C = 22.38208 [cm^-1] - Rotational constants: A = 2937858.15633 B = 869615.23050 C = 670997.78205 [MHz] - Nuclear repulsion = 14.148653726637079 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2965375225E-02. - Reciprocal condition number of the overlap matrix is 2.9963883230E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49063193980975 -7.54906e+01 0.00000e+00 - @RHF iter 1: -75.38420704800291 1.06425e-01 2.22320e-02 ADIIS/DIIS - @RHF iter 2: -75.45955986236254 -7.53528e-02 9.28015e-03 ADIIS/DIIS - @RHF iter 3: -75.47382298205699 -1.42631e-02 8.89600e-04 ADIIS/DIIS - @RHF iter 4: -75.47407159810064 -2.48616e-04 8.75750e-05 DIIS - @RHF iter 5: -75.47407383261282 -2.23451e-06 1.11166e-05 DIIS - @RHF iter 6: -75.47407388326305 -5.06502e-08 2.05435e-06 DIIS - @RHF iter 7: -75.47407388528995 -2.02691e-09 2.94954e-07 DIIS - @RHF iter 8: -75.47407388533784 -4.78906e-11 4.48985e-08 DIIS - @RHF iter 9: -75.47407388533898 -1.13687e-12 5.49553e-09 DIIS - @RHF iter 10: -75.47407388533904 -5.68434e-14 8.96192e-10 DIIS - @RHF iter 11: -75.47407388533907 -2.84217e-14 5.95661e-11 DIIS - @RHF iter 12: -75.47407388533902 4.26326e-14 8.90223e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490015 2A -1.562282 3A -0.980324 - 4A -0.599456 5A -0.534162 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055498 - 9A 1.090888 10A 1.137145 11A 1.219696 - 12A 1.320469 13A 1.546546 14A 1.559883 - 15A 2.048676 16A 2.053003 17A 2.285667 - 18A 3.339137 19A 3.453099 20A 3.462697 - 21A 3.816175 22A 3.832303 23A 4.816660 - 24A 5.425878 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47407388533902 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1486537266370789 - One-Electron Energy = -130.9129773972167925 - Two-Electron Energy = 41.2902497852406896 - Total Energy = -75.4740738853390241 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0006490 0.0000832 0.0007322 - Dipole Y : 0.0689532 0.5160160 0.5849691 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.5849696 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:21 2023 -Module time: - user time = 4.92 seconds = 0.08 minutes - system time = 0.38 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6182.43 seconds = 103.04 minutes - system time = 482.29 seconds = 8.04 minutes - total time = 2043 seconds = 34.05 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 22139 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:21 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14865372663708 - SCF energy = -75.47407388533902 - One-electron energy = -130.91297739720758 - Two-electron energy = 41.29024978523154 - Reference energy = -75.47407388533897 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:21 2023 -Module time: - user time = 1.81 seconds = 0.03 minutes - system time = 0.23 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6185.32 seconds = 103.09 minutes - system time = 482.64 seconds = 8.04 minutes - total time = 2043 seconds = 34.05 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148653726637079 - SCF energy (wfn) = -75.474073885339024 - Reference energy (file100) = -75.474073885338967 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809412997505034 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941299750503 0.000e+00 0.000000 0.000000 0.000000 0.089163 - 1 -0.187760309276749 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821043360641 4.990e-03 0.003429 0.007390 0.007390 0.096648 - 3 -0.189956468243994 1.029e-03 0.003635 0.007848 0.007848 0.096994 - 4 -0.189951643233926 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953300131974 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953031362634 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189952949197852 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189952963835366 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189952959431960 7.151e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189952960530577 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189952960650043 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189952960710428 4.624e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189952960707576 7.662e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067426133 - 1 0 -0.0058199637 - 3 2 -0.0033015488 - 2 14 -0.0028006895 - 3 5 0.0025473024 - 4 3 -0.0022300325 - 1 5 -0.0018482977 - 2 17 0.0018062022 - 3 0 0.0017523921 - 3 7 0.0016778934 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438090238 - 3 3 2 2 -0.0371724233 - 3 4 2 3 -0.0281859538 - 4 3 3 2 -0.0281859538 - 2 2 6 6 -0.0258829378 - 2 2 5 5 -0.0226437668 - 2 4 6 3 -0.0185461086 - 4 2 3 6 -0.0185461086 - 3 3 9 9 -0.0182044506 - 2 3 6 2 -0.0177286940 - - SCF energy (wfn) = -75.474073885339024 - Reference energy (file100) = -75.474073885338967 - - Opposite-spin MP2 correlation energy = -0.133509122808052 - Same-spin MP2 correlation energy = -0.047432176942451 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941299750503 - * MP2 total energy = -75.655015185089468 - - Opposite-spin CCSD correlation energy = -0.145095110187850 - Same-spin CCSD correlation energy = -0.044857850519726 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189952960707576 - * CCSD total energy = -75.664026846046539 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148653726637079 - SCF energy (wfn) = -75.474073885339024 - Reference energy (file100) = -75.474073885338967 - CCSD energy (file100) = -0.189952960707576 - Total CCSD energy (file100) = -75.664026846046539 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988127270004 - * CCSD(T) total energy = -75.666014973316550 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.55 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0147723549478593, 0.5237754580577424, - 0.0, -1.0146045311813028, 0.5167318946006422, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:22 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 - H 1.014772354948 0.523775458058 0.000000000000 1.007825032230 - H -1.014604531181 0.516731894601 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99671 B = 29.00721 C = 22.38208 [cm^-1] - Rotational constants: A = 2937867.50089 B = 869614.41175 C = 670997.78205 [MHz] - Nuclear repulsion = 14.148662326583167 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2965293157E-02. - Reciprocal condition number of the overlap matrix is 2.9963693663E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49062822012326 -7.54906e+01 0.00000e+00 - @RHF iter 1: -75.38420300735058 1.06425e-01 2.22321e-02 ADIIS/DIIS - @RHF iter 2: -75.45955596838927 -7.53530e-02 9.28016e-03 ADIIS/DIIS - @RHF iter 3: -75.47381911693635 -1.42631e-02 8.89601e-04 ADIIS/DIIS - @RHF iter 4: -75.47406773363130 -2.48617e-04 8.75753e-05 DIIS - @RHF iter 5: -75.47406996816449 -2.23453e-06 1.11167e-05 DIIS - @RHF iter 6: -75.47407001881615 -5.06517e-08 2.05438e-06 DIIS - @RHF iter 7: -75.47407002084307 -2.02692e-09 2.94957e-07 DIIS - @RHF iter 8: -75.47407002089095 -4.78764e-11 4.48985e-08 DIIS - @RHF iter 9: -75.47407002089217 -1.22213e-12 5.49566e-09 DIIS - @RHF iter 10: -75.47407002089210 7.10543e-14 8.96280e-10 DIIS - @RHF iter 11: -75.47407002089211 -1.42109e-14 5.97606e-11 DIIS - @RHF iter 12: -75.47407002089220 -8.52651e-14 9.01517e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490015 2A -1.562283 3A -0.980324 - 4A -0.599456 5A -0.534162 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055497 - 9A 1.090888 10A 1.137145 11A 1.219694 - 12A 1.320471 13A 1.546546 14A 1.559883 - 15A 2.048677 16A 2.053004 17A 2.285668 - 18A 3.339133 19A 3.453098 20A 3.462701 - 21A 3.816176 22A 3.832302 23A 4.816649 - 24A 5.425904 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47407002089220 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1486623265831675 - One-Electron Energy = -130.9129857429120420 - Two-Electron Energy = 41.2902533954366717 - Total Energy = -75.4740700208922135 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0006889 0.0000832 -0.0006057 - Dipole Y : 0.0689534 0.5160160 0.5849693 - Dipole Z : -0.0000000 0.0000000 -0.0000000 - Magnitude : 0.5849697 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:23 2023 -Module time: - user time = 4.89 seconds = 0.08 minutes - system time = 0.36 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6199.07 seconds = 103.32 minutes - system time = 484.02 seconds = 8.07 minutes - total time = 2045 seconds = 34.08 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 22139 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:23 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14866232658317 - SCF energy = -75.47407002089220 - One-electron energy = -130.91298574290727 - Two-electron energy = 41.29025339543192 - Reference energy = -75.47407002089219 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:23 2023 -Module time: - user time = 1.38 seconds = 0.02 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6201.53 seconds = 103.36 minutes - system time = 484.32 seconds = 8.07 minutes - total time = 2045 seconds = 34.08 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148662326583167 - SCF energy (wfn) = -75.474070020892199 - Reference energy (file100) = -75.474070020892185 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809412796395141 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941279639514 0.000e+00 0.000000 0.000000 0.000000 0.089163 - 1 -0.187760289026347 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821023591351 4.990e-03 0.003429 0.007390 0.007390 0.096648 - 3 -0.189956448673921 1.029e-03 0.003635 0.007848 0.007848 0.096994 - 4 -0.189951623663632 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953280561982 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953011794301 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189952929628987 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189952944266461 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189952939863043 7.151e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189952940961658 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189952941081126 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189952941141513 4.624e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189952941138661 7.662e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067426043 - 1 0 -0.0058199549 - 3 2 -0.0033015510 - 2 14 -0.0028006239 - 3 5 0.0025472791 - 4 3 -0.0022300406 - 1 5 -0.0018482465 - 2 17 0.0018061669 - 3 0 0.0017523917 - 3 7 0.0016778878 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438090204 - 3 3 2 2 -0.0371722992 - 3 4 2 3 -0.0281858715 - 4 3 3 2 -0.0281858715 - 2 2 6 6 -0.0258827087 - 2 2 5 5 -0.0226439629 - 2 4 6 3 -0.0185457559 - 4 2 3 6 -0.0185457559 - 3 3 9 9 -0.0182044292 - 2 3 6 2 -0.0177281850 - - SCF energy (wfn) = -75.474070020892199 - Reference energy (file100) = -75.474070020892185 - - Opposite-spin MP2 correlation energy = -0.133509107988998 - Same-spin MP2 correlation energy = -0.047432171650516 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941279639514 - * MP2 total energy = -75.655011300531697 - - Opposite-spin CCSD correlation energy = -0.145095095224002 - Same-spin CCSD correlation energy = -0.044857845914660 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189952941138661 - * CCSD total energy = -75.664022962030842 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148662326583167 - SCF energy (wfn) = -75.474070020892199 - Reference energy (file100) = -75.474070020892185 - CCSD energy (file100) = -0.189952941138661 - Total CCSD energy (file100) = -75.664022962030842 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988127447005 - * CCSD(T) total energy = -75.666011089477848 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.45 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0147723549478593, 0.5202536763291923, - -0.00352178172855016, -1.0146045311813028, 0.5202536763291923, 0.003521781728550162], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:24 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 - H 1.014772354948 0.520253676329 -0.003521781729 1.007825032230 - H -1.014604531181 0.520253676329 0.003521781729 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99488 B = 29.00738 C = 22.38208 [cm^-1] - Rotational constants: A = 2937812.55783 B = 869619.22582 C = 670997.78205 [MHz] - Nuclear repulsion = 14.148611761424117 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2965775711E-02. - Reciprocal condition number of the overlap matrix is 2.9964808305E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49065009071609 -7.54907e+01 0.00000e+00 - @RHF iter 1: -75.38422676513132 1.06423e-01 2.22319e-02 ADIIS/DIIS - @RHF iter 2: -75.45957886373849 -7.53521e-02 9.28010e-03 ADIIS/DIIS - @RHF iter 3: -75.47384184264050 -1.42630e-02 8.89595e-04 ADIIS/DIIS - @RHF iter 4: -75.47409045550577 -2.48613e-04 8.75737e-05 DIIS - @RHF iter 5: -75.47409268991552 -2.23441e-06 1.11160e-05 DIIS - @RHF iter 6: -75.47409274055914 -5.06436e-08 2.05422e-06 DIIS - @RHF iter 7: -75.47409274258557 -2.02643e-09 2.94938e-07 DIIS - @RHF iter 8: -75.47409274263345 -4.78764e-11 4.48984e-08 DIIS - @RHF iter 9: -75.47409274263480 -1.35003e-12 5.49489e-09 DIIS - @RHF iter 10: -75.47409274263477 2.84217e-14 8.95765e-10 DIIS - @RHF iter 11: -75.47409274263475 1.42109e-14 5.86127e-11 DIIS - @RHF iter 12: -75.47409274263475 0.00000e+00 8.28905e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490014 2A -1.562281 3A -0.980324 - 4A -0.599456 5A -0.534161 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055502 - 9A 1.090890 10A 1.137144 11A 1.219706 - 12A 1.320459 13A 1.546543 14A 1.559882 - 15A 2.048673 16A 2.052998 17A 2.285667 - 18A 3.339159 19A 3.453103 20A 3.462680 - 21A 3.816170 22A 3.832306 23A 4.816717 - 24A 5.425751 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47409274263475 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1486117614241174 - One-Electron Energy = -130.9129366725383647 - Two-Electron Energy = 41.2902321684794913 - Total Energy = -75.4740927426347525 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000200 0.0000832 0.0000633 - Dipole Y : 0.0689533 0.5160160 0.5849693 - Dipole Z : 0.0000001 0.0000000 0.0000001 - Magnitude : 0.5849693 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:24 2023 -Module time: - user time = 4.82 seconds = 0.08 minutes - system time = 0.36 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6214.92 seconds = 103.58 minutes - system time = 485.66 seconds = 8.09 minutes - total time = 2046 seconds = 34.10 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39411 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:24 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14861176142412 - SCF energy = -75.47409274263475 - One-electron energy = -130.91293667250480 - Two-electron energy = 41.29023216844593 - Reference energy = -75.47409274263475 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:24 2023 -Module time: - user time = 1.39 seconds = 0.02 minutes - system time = 0.18 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6217.40 seconds = 103.62 minutes - system time = 485.95 seconds = 8.10 minutes - total time = 2046 seconds = 34.10 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148611761424117 - SCF energy (wfn) = -75.474092742634753 - Reference energy (file100) = -75.474092742634753 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809413978872113 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941397887211 0.000e+00 0.000000 0.000000 0.000000 0.089163 - 1 -0.187760408093730 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821139829927 4.990e-03 0.003429 0.007390 0.007390 0.096648 - 3 -0.189956563741161 1.029e-03 0.003635 0.007848 0.007848 0.096994 - 4 -0.189951738732173 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953395628747 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953126851314 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189953044689126 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189953059326837 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189953054923491 7.150e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189953056022119 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189953056141571 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189953056201948 4.624e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189953056199096 7.661e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067426573 - 1 0 -0.0058200069 - 3 2 -0.0033015385 - 2 14 -0.0028010096 - 3 5 0.0025474158 - 4 3 -0.0022299930 - 1 5 -0.0018485474 - 2 17 -0.0018063744 - 3 0 0.0017523943 - 3 7 0.0016779209 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438090406 - 3 3 2 2 -0.0371730289 - 3 4 2 3 -0.0281863552 - 4 3 3 2 -0.0281863552 - 2 2 6 6 -0.0258840556 - 2 2 5 5 -0.0226428095 - 2 4 6 3 -0.0185478299 - 4 2 3 6 -0.0185478299 - 3 3 9 9 -0.0182045547 - 2 3 6 2 -0.0177311788 - - SCF energy (wfn) = -75.474092742634753 - Reference energy (file100) = -75.474092742634753 - - Opposite-spin MP2 correlation energy = -0.133509195121397 - Same-spin MP2 correlation energy = -0.047432202765814 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941397887211 - * MP2 total energy = -75.655034140521963 - - Opposite-spin CCSD correlation energy = -0.145095183207775 - Same-spin CCSD correlation energy = -0.044857872991321 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189953056199096 - * CCSD total energy = -75.664045798833854 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148611761424117 - SCF energy (wfn) = -75.474092742634753 - Reference energy (file100) = -75.474092742634753 - CCSD energy (file100) = -0.189953056199096 - Total CCSD energy (file100) = -75.664045798833854 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988126406301 - * CCSD(T) total energy = -75.666033925240143 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.58 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0147723549478593, 0.5202536763291923, - 0.00352178172855016, -1.0146045311813028, 0.5202536763291923, -0.003521781728550162], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:25 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 - H 1.014772354948 0.520253676329 0.003521781729 1.007825032230 - H -1.014604531181 0.520253676329 -0.003521781729 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99488 B = 29.00738 C = 22.38208 [cm^-1] - Rotational constants: A = 2937812.55783 B = 869619.22582 C = 670997.78205 [MHz] - Nuclear repulsion = 14.148611761424117 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2965775711E-02. - Reciprocal condition number of the overlap matrix is 2.9964808305E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49065009071604 -7.54907e+01 0.00000e+00 - @RHF iter 1: -75.38422676513130 1.06423e-01 2.22319e-02 ADIIS/DIIS - @RHF iter 2: -75.45957886373840 -7.53521e-02 9.28010e-03 ADIIS/DIIS - @RHF iter 3: -75.47384184264045 -1.42630e-02 8.89595e-04 ADIIS/DIIS - @RHF iter 4: -75.47409045550576 -2.48613e-04 8.75737e-05 DIIS - @RHF iter 5: -75.47409268991554 -2.23441e-06 1.11160e-05 DIIS - @RHF iter 6: -75.47409274055910 -5.06436e-08 2.05422e-06 DIIS - @RHF iter 7: -75.47409274258553 -2.02643e-09 2.94938e-07 DIIS - @RHF iter 8: -75.47409274263345 -4.79190e-11 4.48984e-08 DIIS - @RHF iter 9: -75.47409274263474 -1.29319e-12 5.49489e-09 DIIS - @RHF iter 10: -75.47409274263472 1.42109e-14 8.95765e-10 DIIS - @RHF iter 11: -75.47409274263474 -1.42109e-14 5.86126e-11 DIIS - @RHF iter 12: -75.47409274263477 -2.84217e-14 8.28938e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490014 2A -1.562281 3A -0.980324 - 4A -0.599456 5A -0.534161 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055502 - 9A 1.090890 10A 1.137144 11A 1.219706 - 12A 1.320459 13A 1.546543 14A 1.559882 - 15A 2.048673 16A 2.052998 17A 2.285667 - 18A 3.339159 19A 3.453103 20A 3.462680 - 21A 3.816170 22A 3.832306 23A 4.816717 - 24A 5.425751 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47409274263477 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1486117614241174 - One-Electron Energy = -130.9129366725383647 - Two-Electron Energy = 41.2902321684794771 - Total Energy = -75.4740927426347668 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000200 0.0000832 0.0000633 - Dipole Y : 0.0689533 0.5160160 0.5849693 - Dipole Z : -0.0000001 -0.0000000 -0.0000001 - Magnitude : 0.5849693 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:26 2023 -Module time: - user time = 4.95 seconds = 0.08 minutes - system time = 0.40 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6232.37 seconds = 103.87 minutes - system time = 487.53 seconds = 8.13 minutes - total time = 2048 seconds = 34.13 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39411 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:26 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14861176142412 - SCF energy = -75.47409274263477 - One-electron energy = -130.91293667250466 - Two-electron energy = 41.29023216844582 - Reference energy = -75.47409274263472 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:26 2023 -Module time: - user time = 1.44 seconds = 0.02 minutes - system time = 0.18 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6234.91 seconds = 103.92 minutes - system time = 487.85 seconds = 8.13 minutes - total time = 2048 seconds = 34.13 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148611761424117 - SCF energy (wfn) = -75.474092742634767 - Reference energy (file100) = -75.474092742634724 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809413978872109 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941397887211 0.000e+00 0.000000 0.000000 0.000000 0.089163 - 1 -0.187760408093730 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821139829926 4.990e-03 0.003429 0.007390 0.007390 0.096648 - 3 -0.189956563741161 1.029e-03 0.003635 0.007848 0.007848 0.096994 - 4 -0.189951738732173 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953395628747 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953126851314 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189953044689125 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189953059326837 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189953054923491 7.150e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189953056022119 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189953056141570 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189953056201948 4.624e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189953056199096 7.661e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067426573 - 1 0 -0.0058200069 - 3 2 -0.0033015385 - 2 14 0.0028010096 - 3 5 0.0025474158 - 4 3 -0.0022299930 - 1 5 -0.0018485474 - 2 17 0.0018063744 - 3 0 0.0017523943 - 3 7 0.0016779209 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438090406 - 3 3 2 2 -0.0371730289 - 3 4 2 3 -0.0281863552 - 4 3 3 2 -0.0281863552 - 2 2 6 6 -0.0258840556 - 2 2 5 5 -0.0226428095 - 2 4 6 3 -0.0185478299 - 4 2 3 6 -0.0185478299 - 3 3 9 9 -0.0182045547 - 2 3 6 2 -0.0177311788 - - SCF energy (wfn) = -75.474092742634767 - Reference energy (file100) = -75.474092742634724 - - Opposite-spin MP2 correlation energy = -0.133509195121397 - Same-spin MP2 correlation energy = -0.047432202765814 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941397887211 - * MP2 total energy = -75.655034140521934 - - Opposite-spin CCSD correlation energy = -0.145095183207775 - Same-spin CCSD correlation energy = -0.044857872991321 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189953056199096 - * CCSD total energy = -75.664045798833826 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148611761424117 - SCF energy (wfn) = -75.474092742634767 - Reference energy (file100) = -75.474092742634724 - CCSD energy (file100) = -0.189953056199096 - Total CCSD energy (file100) = -75.664045798833826 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988126406301 - * CCSD(T) total energy = -75.666033925240114 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.51 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [0.0004076630529166099, -0.0651431850868237, 0.0, 1.0114534888233027, 0.5169348102046356, 0.0, - -1.0179233973058595, 0.5169348102046356, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:27 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O 0.000407663053 -0.065143185087 0.000000000000 15.994914619570 - H 1.011453488823 0.516934810205 0.000000000000 1.007825032230 - H -1.017923397306 0.516934810205 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 99.25883 B = 29.00726 C = 22.44729 [cm^-1] - Rotational constants: A = 2975704.89803 B = 869615.64876 C = 672952.88233 [MHz] - Nuclear repulsion = 14.170520173897998 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2872019000E-02. - Reciprocal condition number of the overlap matrix is 2.9744384849E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.48693671053667 -7.54869e+01 0.00000e+00 - @RHF iter 1: -75.37889066582468 1.08046e-01 2.22613e-02 ADIIS/DIIS - @RHF iter 2: -75.45441916368358 -7.55285e-02 9.28671e-03 ADIIS/DIIS - @RHF iter 3: -75.46869469508779 -1.42755e-02 8.89635e-04 ADIIS/DIIS - @RHF iter 4: -75.46894364752846 -2.48952e-04 8.78548e-05 DIIS - @RHF iter 5: -75.46894589987386 -2.25235e-06 1.11069e-05 DIIS - @RHF iter 6: -75.46894595046855 -5.05947e-08 2.05273e-06 DIIS - @RHF iter 7: -75.46894595249432 -2.02577e-09 2.95785e-07 DIIS - @RHF iter 8: -75.46894595254261 -4.82885e-11 4.51226e-08 DIIS - @RHF iter 9: -75.46894595254386 -1.25056e-12 5.51372e-09 DIIS - @RHF iter 10: -75.46894595254386 0.00000e+00 8.98277e-10 DIIS - @RHF iter 11: -75.46894595254381 5.68434e-14 6.18563e-11 DIIS - @RHF iter 12: -75.46894595254385 -4.26326e-14 1.01617e-11 DIIS - @RHF iter 13: -75.46894595254379 5.68434e-14 2.48578e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.489940 2A -1.562653 3A -0.982170 - 4A -0.599037 5A -0.534310 - - Virtual: - - 6A 0.228947 7A 0.275615 8A 1.055259 - 9A 1.090358 10A 1.138949 11A 1.218789 - 12A 1.321302 13A 1.547503 14A 1.559366 - 15A 2.052196 16A 2.057054 17A 2.285187 - 18A 3.338612 19A 3.450449 20A 3.467634 - 21A 3.819243 22A 3.831197 23A 4.820610 - 24A 5.442912 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.46894595254379 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1705201738979980 - One-Electron Energy = -130.9427118306128079 - Two-Electron Energy = 41.3032457041710046 - Total Energy = -75.4689459525438053 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0007686 -0.0032086 -0.0024400 - Dipole Y : 0.0700634 0.5127241 0.5827875 - Dipole Z : -0.0000000 0.0000000 -0.0000000 - Magnitude : 0.5827926 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:27 2023 -Module time: - user time = 4.90 seconds = 0.08 minutes - system time = 0.37 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6248.74 seconds = 104.15 minutes - system time = 489.24 seconds = 8.15 minutes - total time = 2049 seconds = 34.15 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 21821 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:27 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.17052017389800 - SCF energy = -75.46894595254379 - One-electron energy = -130.94271183058294 - Two-electron energy = 41.30324570414103 - Reference energy = -75.46894595254390 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:27 2023 -Module time: - user time = 1.41 seconds = 0.02 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6251.25 seconds = 104.19 minutes - system time = 489.56 seconds = 8.16 minutes - total time = 2049 seconds = 34.15 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.170520173897998 - SCF energy (wfn) = -75.468945952543791 - Reference energy (file100) = -75.468945952543905 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1808710175363008 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180871017536301 0.000e+00 0.000000 0.000000 0.000000 0.089142 - 1 -0.187691031242301 1.804e-02 0.002945 0.006532 0.006532 0.094414 - 2 -0.189748606476126 4.985e-03 0.003431 0.007388 0.007388 0.096628 - 3 -0.189883856533219 1.029e-03 0.003636 0.007845 0.007845 0.096974 - 4 -0.189879004466539 2.304e-04 0.003656 0.007862 0.007862 0.097021 - 5 -0.189880647280406 5.990e-05 0.003662 0.007870 0.007870 0.097023 - 6 -0.189880380854250 1.917e-05 0.003663 0.007869 0.007869 0.097022 - 7 -0.189880298689259 3.513e-06 0.003663 0.007869 0.007869 0.097022 - 8 -0.189880313260216 4.659e-07 0.003663 0.007869 0.007869 0.097022 - 9 -0.189880308899012 7.141e-08 0.003663 0.007869 0.007869 0.097022 - 10 -0.189880309990675 1.302e-08 0.003663 0.007869 0.007869 0.097022 - 11 -0.189880310110154 2.575e-09 0.003663 0.007869 0.007869 0.097022 - 12 -0.189880310170450 4.618e-10 0.003663 0.007869 0.007869 0.097022 - 13 -0.189880310167616 7.643e-11 0.003663 0.007869 0.007869 0.097022 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067386389 - 1 0 -0.0058236067 - 3 2 -0.0033069032 - 2 14 -0.0027814485 - 3 5 0.0025520336 - 4 3 -0.0022384528 - 1 5 -0.0018546956 - 2 17 0.0018074417 - 3 0 0.0017578487 - 3 7 0.0016688639 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0437993946 - 3 3 2 2 -0.0372219255 - 3 4 2 3 -0.0282050017 - 4 3 3 2 -0.0282050017 - 2 2 6 6 -0.0258483338 - 2 2 5 5 -0.0226523977 - 2 4 6 3 -0.0184631959 - 4 2 3 6 -0.0184631959 - 3 3 9 9 -0.0181852072 - 2 3 6 2 -0.0176655781 - - SCF energy (wfn) = -75.468945952543791 - Reference energy (file100) = -75.468945952543905 - - Opposite-spin MP2 correlation energy = -0.133451328520495 - Same-spin MP2 correlation energy = -0.047419689015805 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180871017536301 - * MP2 total energy = -75.649816970080209 - - Opposite-spin CCSD correlation energy = -0.145028873420595 - Same-spin CCSD correlation energy = -0.044851436747021 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189880310167616 - * CCSD total energy = -75.658826262711514 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.170520173897998 - SCF energy (wfn) = -75.468945952543791 - Reference energy (file100) = -75.468945952543905 - CCSD energy (file100) = -0.189880310167616 - Total CCSD energy (file100) = -75.658826262711514 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001985782510469 - * CCSD(T) total energy = -75.660812045221988 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.49 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-0.00042881189890486013, -0.06597966003864515, 0.0, 1.018091221072416, 0.523572542453749, - 0.0, -1.011285665056746, 0.523572542453749, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:28 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000428811899 -0.065979660039 0.000000000000 15.994914619570 - H 1.018091221072 0.523572542454 0.000000000000 1.007825032230 - H -1.011285665057 0.523572542454 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 96.75821 B = 29.00720 C = 22.31683 [cm^-1] - Rotational constants: A = 2900738.11932 B = 869613.98405 C = 669041.60765 [MHz] - Nuclear repulsion = 14.126971505981128 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.3056980332E-02. - Reciprocal condition number of the overlap matrix is 3.0179348592E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49421097927515 -7.54942e+01 0.00000e+00 - @RHF iter 1: -75.38940260936603 1.04808e-01 2.22032e-02 ADIIS/DIIS - @RHF iter 2: -75.46458365963905 -7.51811e-02 9.27386e-03 ADIIS/DIIS - @RHF iter 3: -75.47883523860030 -1.42516e-02 8.89588e-04 ADIIS/DIIS - @RHF iter 4: -75.47908353497940 -2.48296e-04 8.73038e-05 DIIS - @RHF iter 5: -75.47908575225343 -2.21727e-06 1.11287e-05 DIIS - @RHF iter 6: -75.47908580298882 -5.07354e-08 2.05636e-06 DIIS - @RHF iter 7: -75.47908580501810 -2.02928e-09 2.94216e-07 DIIS - @RHF iter 8: -75.47908580506557 -4.74643e-11 4.46745e-08 DIIS - @RHF iter 9: -75.47908580506679 -1.22213e-12 5.48007e-09 DIIS - @RHF iter 10: -75.47908580506680 -1.42109e-14 8.96270e-10 DIIS - @RHF iter 11: -75.47908580506677 2.84217e-14 6.23545e-11 DIIS - @RHF iter 12: -75.47908580506686 -8.52651e-14 1.01632e-11 DIIS - @RHF iter 13: -75.47908580506680 5.68434e-14 2.51122e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490099 2A -1.561918 3A -0.978470 - 4A -0.599878 5A -0.534014 - - Virtual: - - 6A 0.228615 7A 0.275757 8A 1.055715 - 9A 1.091411 10A 1.135321 11A 1.220564 - 12A 1.319705 13A 1.545579 14A 1.560409 - 15A 2.045181 16A 2.048967 17A 2.286163 - 18A 3.339513 19A 3.455728 20A 3.457839 - 21A 3.813118 22A 3.833380 23A 4.812447 - 24A 5.409571 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47908580506680 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1269715059811283 - One-Electron Energy = -130.8833589173331404 - Two-Electron Energy = 41.2773016062851923 - Total Energy = -75.4790858050668163 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0008108 0.0033751 0.0025643 - Dipole Y : 0.0678395 0.5193078 0.5871473 - Dipole Z : -0.0000000 0.0000000 -0.0000000 - Magnitude : 0.5871529 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:29 2023 -Module time: - user time = 4.89 seconds = 0.08 minutes - system time = 0.39 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6264.96 seconds = 104.42 minutes - system time = 491.01 seconds = 8.18 minutes - total time = 2051 seconds = 34.18 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 21821 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:29 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.12697150598113 - SCF energy = -75.47908580506680 - One-electron energy = -130.88335891730182 - Two-electron energy = 41.27730160625389 - Reference energy = -75.47908580506679 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:29 2023 -Module time: - user time = 1.60 seconds = 0.03 minutes - system time = 0.22 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6267.75 seconds = 104.46 minutes - system time = 491.37 seconds = 8.19 minutes - total time = 2051 seconds = 34.18 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.126971505981128 - SCF energy (wfn) = -75.479085805066802 - Reference energy (file100) = -75.479085805066788 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1810116612863406 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.181011661286341 0.000e+00 0.000000 0.000000 0.000000 0.089185 - 1 -0.187829612783842 1.806e-02 0.002944 0.006538 0.006538 0.094452 - 2 -0.189893544032184 4.994e-03 0.003428 0.007393 0.007393 0.096668 - 3 -0.190029152977601 1.030e-03 0.003634 0.007851 0.007851 0.097015 - 4 -0.190024355524702 2.309e-04 0.003654 0.007868 0.007868 0.097061 - 5 -0.190026026693436 5.995e-05 0.003659 0.007876 0.007876 0.097064 - 6 -0.190025755651799 1.918e-05 0.003660 0.007875 0.007875 0.097063 - 7 -0.190025673473578 3.530e-06 0.003660 0.007875 0.007875 0.097063 - 8 -0.190025688175835 4.684e-07 0.003660 0.007875 0.007875 0.097063 - 9 -0.190025683729292 7.161e-08 0.003660 0.007875 0.007875 0.097063 - 10 -0.190025684834948 1.302e-08 0.003660 0.007875 0.007875 0.097063 - 11 -0.190025684954475 2.577e-09 0.003660 0.007875 0.007875 0.097063 - 12 -0.190025685014990 4.633e-10 0.003660 0.007875 0.007875 0.097063 - 13 -0.190025685012123 7.688e-11 0.003660 0.007875 0.007875 0.097063 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067463608 - 1 0 -0.0058160071 - 3 2 -0.0032962888 - 2 14 -0.0028182568 - 3 5 0.0025416826 - 4 3 -0.0022218449 - 1 5 -0.0018405455 - 2 17 0.0018039210 - 3 0 0.0017466207 - 3 7 0.0016868315 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438185617 - 3 3 2 2 -0.0371190504 - 3 4 2 3 -0.0281644381 - 4 3 3 2 -0.0281644381 - 2 2 6 6 -0.0259095703 - 2 2 5 5 -0.0226396912 - 2 4 6 3 -0.0186183158 - 4 2 3 6 -0.0186183158 - 3 3 9 9 -0.0182226894 - 2 3 6 2 -0.0177769155 - - SCF energy (wfn) = -75.479085805066802 - Reference energy (file100) = -75.479085805066788 - - Opposite-spin MP2 correlation energy = -0.133566983192222 - Same-spin MP2 correlation energy = -0.047444678094118 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.181011661286341 - * MP2 total energy = -75.660097466353122 - - Opposite-spin CCSD correlation energy = -0.145161449532707 - Same-spin CCSD correlation energy = -0.044864235479416 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.190025685012123 - * CCSD total energy = -75.669111490078905 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.126971505981128 - SCF energy (wfn) = -75.479085805066802 - Reference energy (file100) = -75.479085805066788 - CCSD energy (file100) = -0.190025685012123 - Total CCSD energy (file100) = -75.669111490078905 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001990509744742 - * CCSD(T) total energy = -75.671101999823648 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.57 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [0.0004076630529166099, -0.06556142256273442, 0.00041823747591073504, 1.0114534888233027, - 0.5202536763291923, -0.0033188661245566312, -1.0179233973058595, 0.5202536763291923, - -0.0033188661245566312], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:30 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O 0.000407663053 -0.065561422563 0.000418237476 15.994914619570 - H 1.011453488823 0.520253676329 -0.003318866125 1.007825032230 - H -1.017923397306 0.520253676329 -0.003318866125 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99248 B = 29.00725 C = 22.38188 [cm^-1] - Rotational constants: A = 2937740.73383 B = 869615.57332 C = 670991.86061 [MHz] - Nuclear repulsion = 14.148689394500977 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2964793632E-02. - Reciprocal condition number of the overlap matrix is 2.9962515743E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49059918258038 -7.54906e+01 0.00000e+00 - @RHF iter 1: -75.38417482661268 1.06424e-01 2.22322e-02 ADIIS/DIIS - @RHF iter 2: -75.45952892215854 -7.53541e-02 9.28024e-03 ADIIS/DIIS - @RHF iter 3: -75.47379235058925 -1.42634e-02 8.89613e-04 ADIIS/DIIS - @RHF iter 4: -75.47404097342675 -2.48623e-04 8.75766e-05 DIIS - @RHF iter 5: -75.47404320809912 -2.23467e-06 1.11181e-05 DIIS - @RHF iter 6: -75.47404325876687 -5.06678e-08 2.05474e-06 DIIS - @RHF iter 7: -75.47404326079467 -2.02780e-09 2.94996e-07 DIIS - @RHF iter 8: -75.47404326084263 -4.79616e-11 4.48977e-08 DIIS - @RHF iter 9: -75.47404326084369 -1.05160e-12 5.49708e-09 DIIS - @RHF iter 10: -75.47404326084383 -1.42109e-13 8.97271e-10 DIIS - @RHF iter 11: -75.47404326084379 4.26326e-14 6.19295e-11 DIIS - @RHF iter 12: -75.47404326084384 -5.68434e-14 1.00907e-11 DIIS - @RHF iter 13: -75.47404326084380 4.26326e-14 2.47717e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490018 2A -1.562287 3A -0.980315 - 4A -0.599459 5A -0.534162 - - Virtual: - - 6A 0.228781 7A 0.275686 8A 1.055488 - 9A 1.090885 10A 1.137135 11A 1.219683 - 12A 1.320493 13A 1.546546 14A 1.559889 - 15A 2.048664 16A 2.052993 17A 2.285679 - 18A 3.339091 19A 3.453111 20A 3.462714 - 21A 3.816170 22A 3.832309 23A 4.816512 - 24A 5.426124 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47404326084380 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1486893945009768 - One-Electron Energy = -130.9129841156564282 - Two-Electron Energy = 41.2902514603116515 - Total Energy = -75.4740432608437999 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0007697 -0.0032086 -0.0024389 - Dipole Y : 0.0689521 0.5160160 0.5849681 - Dipole Z : -0.0004399 -0.0032918 -0.0037317 - Magnitude : 0.5849851 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:30 2023 -Module time: - user time = 5.23 seconds = 0.09 minutes - system time = 0.38 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6282.45 seconds = 104.71 minutes - system time = 492.85 seconds = 8.21 minutes - total time = 2052 seconds = 34.20 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39333 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:30 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14868939450098 - SCF energy = -75.47404326084380 - One-electron energy = -130.91298411562633 - Two-electron energy = 41.29025146028152 - Reference energy = -75.47404326084383 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:31 2023 -Module time: - user time = 1.45 seconds = 0.02 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6285.03 seconds = 104.75 minutes - system time = 493.16 seconds = 8.22 minutes - total time = 2053 seconds = 34.22 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148689394500977 - SCF energy (wfn) = -75.474043260843800 - Reference energy (file100) = -75.474043260843828 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809412689409146 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941268940915 0.000e+00 0.000000 0.000000 0.000000 0.089163 - 1 -0.187760274178585 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821025616489 4.990e-03 0.003430 0.007391 0.007391 0.096648 - 3 -0.189956453657327 1.029e-03 0.003635 0.007848 0.007848 0.096994 - 4 -0.189951628710294 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953285667256 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953016908955 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189952934737371 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189952949374506 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189952944970760 7.151e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189952946069371 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189952946188872 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189952946249277 4.625e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189952946246427 7.665e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067425340 - 1 0 -0.0058198241 - 3 2 -0.0033015913 - 2 14 -0.0027999731 - 3 5 0.0025469769 - 4 3 -0.0022301015 - 1 5 -0.0018475906 - 2 17 0.0018057572 - 3 0 0.0017523860 - 3 7 0.0016778712 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438089600 - 3 3 2 2 -0.0371704976 - 3 4 2 3 -0.0281847500 - 4 3 3 2 -0.0281847500 - 2 2 6 6 -0.0258802594 - 2 2 5 5 -0.0226460485 - 2 4 6 3 -0.0185420931 - 4 2 3 6 -0.0185420931 - 3 3 9 9 -0.0182043848 - 2 3 6 2 -0.0177226233 - - SCF energy (wfn) = -75.474043260843800 - Reference energy (file100) = -75.474043260843828 - - Opposite-spin MP2 correlation energy = -0.133509125891036 - Same-spin MP2 correlation energy = -0.047432143049879 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941268940915 - * MP2 total energy = -75.654984529784741 - - Opposite-spin CCSD correlation energy = -0.145095140236990 - Same-spin CCSD correlation energy = -0.044857806009437 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189952946246427 - * CCSD total energy = -75.663996207090250 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148689394500977 - SCF energy (wfn) = -75.474043260843800 - Reference energy (file100) = -75.474043260843828 - CCSD energy (file100) = -0.189952946246427 - Total CCSD energy (file100) = -75.663996207090250 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988139955513 - * CCSD(T) total energy = -75.665984347045764 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.54 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-0.00042881189890486013, -0.06556142256273442, -0.00041823747591073504, 1.018091221072416, - 0.5202536763291923, 0.0033188661245566312, -1.011285665056746, 0.5202536763291923, - 0.0033188661245566312], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:31 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000428811899 -0.065561422563 -0.000418237476 15.994914619570 - H 1.018091221072 0.520253676329 0.003318866125 1.007825032230 - H -1.011285665057 0.520253676329 0.003318866125 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99265 B = 29.00720 C = 22.38186 [cm^-1] - Rotational constants: A = 2937745.81772 B = 869614.06842 C = 670991.22986 [MHz] - Nuclear repulsion = 14.148698175875936 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2964672667E-02. - Reciprocal condition number of the overlap matrix is 2.9962237574E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49059351989330 -7.54906e+01 0.00000e+00 - @RHF iter 1: -75.38416909620487 1.06424e-01 2.22322e-02 ADIIS/DIIS - @RHF iter 2: -75.45952340527241 -7.53543e-02 9.28026e-03 ADIIS/DIIS - @RHF iter 3: -75.47378688286351 -1.42635e-02 8.89614e-04 ADIIS/DIIS - @RHF iter 4: -75.47403550679225 -2.48624e-04 8.75770e-05 DIIS - @RHF iter 5: -75.47403774149744 -2.23471e-06 1.11183e-05 DIIS - @RHF iter 6: -75.47403779216774 -5.06703e-08 2.05480e-06 DIIS - @RHF iter 7: -75.47403779419582 -2.02809e-09 2.95002e-07 DIIS - @RHF iter 8: -75.47403779424366 -4.78337e-11 4.48977e-08 DIIS - @RHF iter 9: -75.47403779424485 -1.19371e-12 5.49731e-09 DIIS - @RHF iter 10: -75.47403779424488 -2.84217e-14 8.97430e-10 DIIS - @RHF iter 11: -75.47403779424482 5.68434e-14 6.22744e-11 DIIS - @RHF iter 12: -75.47403779424484 -1.42109e-14 1.02354e-11 DIIS - @RHF iter 13: -75.47403779424491 -7.10543e-14 2.52150e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490018 2A -1.562287 3A -0.980314 - 4A -0.599459 5A -0.534162 - - Virtual: - - 6A 0.228781 7A 0.275686 8A 1.055486 - 9A 1.090885 10A 1.137135 11A 1.219679 - 12A 1.320497 13A 1.546547 14A 1.559889 - 15A 2.048664 16A 2.052993 17A 2.285679 - 18A 3.339083 19A 3.453111 20A 3.462719 - 21A 3.816171 22A 3.832308 23A 4.816489 - 24A 5.426166 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47403779424491 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1486981758759356 - One-Electron Energy = -130.9129898810184329 - Two-Electron Energy = 41.2902539108975901 - Total Energy = -75.4740377942449072 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0008096 0.0033751 0.0025655 - Dipole Y : 0.0689524 0.5160160 0.5849684 - Dipole Z : 0.0004399 0.0032918 0.0037317 - Magnitude : 0.5849859 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:32 2023 -Module time: - user time = 4.86 seconds = 0.08 minutes - system time = 0.37 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6298.96 seconds = 104.98 minutes - system time = 494.59 seconds = 8.24 minutes - total time = 2054 seconds = 34.23 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39333 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:32 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14869817587594 - SCF energy = -75.47403779424491 - One-electron energy = -130.91298988098688 - Two-electron energy = 41.29025391086615 - Reference energy = -75.47403779424481 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:32 2023 -Module time: - user time = 1.38 seconds = 0.02 minutes - system time = 0.18 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6301.45 seconds = 105.02 minutes - system time = 494.88 seconds = 8.25 minutes - total time = 2054 seconds = 34.23 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148698175875936 - SCF energy (wfn) = -75.474037794244907 - Reference energy (file100) = -75.474037794244808 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809412546642293 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941254664229 0.000e+00 0.000000 0.000000 0.000000 0.089163 - 1 -0.187760259313207 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821012660275 4.990e-03 0.003430 0.007391 0.007391 0.096648 - 3 -0.189956441125090 1.029e-03 0.003635 0.007848 0.007848 0.096994 - 4 -0.189951616186458 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953273148548 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953004392550 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189952922219987 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189952936857069 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189952932453287 7.151e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189952933551896 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189952933671402 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189952933731810 4.626e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189952933728960 7.665e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067425187 - 1 0 -0.0058198066 - 3 2 -0.0033015935 - 2 14 -0.0027998587 - 3 5 0.0025469325 - 4 3 -0.0022301137 - 1 5 -0.0018474943 - 2 17 0.0018056919 - 3 0 0.0017523833 - 3 7 0.0016778637 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438089568 - 3 3 2 2 -0.0371702530 - 3 4 2 3 -0.0281845923 - 4 3 3 2 -0.0281845923 - 2 2 6 6 -0.0258798489 - 2 2 5 5 -0.0226464063 - 2 4 6 3 -0.0185414707 - 4 2 3 6 -0.0185414707 - 3 3 9 9 -0.0182043516 - 2 3 6 2 -0.0177217067 - - SCF energy (wfn) = -75.474037794244907 - Reference energy (file100) = -75.474037794244808 - - Opposite-spin MP2 correlation energy = -0.133509117309448 - Same-spin MP2 correlation energy = -0.047432137354782 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941254664229 - * MP2 total energy = -75.654979048909041 - - Opposite-spin CCSD correlation energy = -0.145095134118238 - Same-spin CCSD correlation energy = -0.044857799610722 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189952933728960 - * CCSD total energy = -75.663990727973768 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148698175875936 - SCF energy (wfn) = -75.474037794244907 - Reference energy (file100) = -75.474037794244808 - CCSD energy (file100) = -0.189952933728960 - Total CCSD energy (file100) = -75.663990727973768 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988141043122 - * CCSD(T) total energy = -75.665978869016897 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.47 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.0651431850868237, 0.00041823747591073504, 1.0147723549478593, - 0.5169348102046356, -0.0033188661245566312, -1.0146045311813028, 0.5169348102046356, - -0.0033188661245566312], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:33 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065143185087 0.000418237476 15.994914619570 - H 1.014772354948 0.516934810205 -0.003318866125 1.007825032230 - H -1.014604531181 0.516934810205 -0.003318866125 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 99.25314 B = 29.00772 C = 22.44728 [cm^-1] - Rotational constants: A = 2975534.16007 B = 869629.70171 C = 672952.56511 [MHz] - Nuclear repulsion = 14.170367065210581 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2873447371E-02. - Reciprocal condition number of the overlap matrix is 2.9747684406E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.48700219039530 -7.54870e+01 0.00000e+00 - @RHF iter 1: -75.37896196930201 1.08040e-01 2.22610e-02 ADIIS/DIIS - @RHF iter 2: -75.45448789307112 -7.55259e-02 9.28655e-03 ADIIS/DIIS - @RHF iter 3: -75.46876292216542 -1.42750e-02 8.89618e-04 ADIIS/DIIS - @RHF iter 4: -75.46901186332030 -2.48941e-04 8.78503e-05 DIIS - @RHF iter 5: -75.46901411530033 -2.25198e-06 1.11049e-05 DIIS - @RHF iter 6: -75.46901416587193 -5.05716e-08 2.05224e-06 DIIS - @RHF iter 7: -75.46901416789640 -2.02448e-09 2.95728e-07 DIIS - @RHF iter 8: -75.46901416794466 -4.82601e-11 4.51222e-08 DIIS - @RHF iter 9: -75.46901416794593 -1.26477e-12 5.51147e-09 DIIS - @RHF iter 10: -75.46901416794593 0.00000e+00 8.96764e-10 DIIS - @RHF iter 11: -75.46901416794586 7.10543e-14 5.85632e-11 DIIS - @RHF iter 12: -75.46901416794590 -4.26326e-14 8.35939e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.489937 2A -1.562648 3A -0.982169 - 4A -0.599037 5A -0.534310 - - Virtual: - - 6A 0.228948 7A 0.275615 8A 1.055272 - 9A 1.090364 10A 1.138946 11A 1.218825 - 12A 1.321266 13A 1.547493 14A 1.559365 - 15A 2.052183 16A 2.057035 17A 2.285184 - 18A 3.338685 19A 3.450463 20A 3.467575 - 21A 3.819226 22A 3.831207 23A 4.820809 - 24A 5.442460 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.46901416794590 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1703670652105806 - One-Electron Energy = -130.9425621942524458 - Two-Electron Energy = 41.3031809610959613 - Total Energy = -75.4690141679459003 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000199 0.0000832 0.0000633 - Dipole Y : 0.0700557 0.5127241 0.5827798 - Dipole Z : -0.0004498 -0.0032918 -0.0037416 - Magnitude : 0.5827918 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:33 2023 -Module time: - user time = 4.82 seconds = 0.08 minutes - system time = 0.36 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6314.97 seconds = 105.25 minutes - system time = 496.25 seconds = 8.27 minutes - total time = 2055 seconds = 34.25 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39333 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:33 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.17036706521058 - SCF energy = -75.46901416794590 - One-electron energy = -130.94256219421979 - Two-electron energy = 41.30318096106332 - Reference energy = -75.46901416794589 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:34 2023 -Module time: - user time = 1.52 seconds = 0.03 minutes - system time = 0.20 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6317.57 seconds = 105.29 minutes - system time = 496.60 seconds = 8.28 minutes - total time = 2056 seconds = 34.27 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.170367065210581 - SCF energy (wfn) = -75.469014167945900 - Reference energy (file100) = -75.469014167945886 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1808713763476558 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180871376347656 0.000e+00 0.000000 0.000000 0.000000 0.089142 - 1 -0.187691392472526 1.804e-02 0.002945 0.006532 0.006532 0.094414 - 2 -0.189748959906310 4.985e-03 0.003431 0.007388 0.007388 0.096628 - 3 -0.189884206530626 1.029e-03 0.003636 0.007845 0.007845 0.096974 - 4 -0.189879354470329 2.304e-04 0.003656 0.007862 0.007862 0.097021 - 5 -0.189880997281012 5.990e-05 0.003661 0.007870 0.007870 0.097024 - 6 -0.189880730825954 1.917e-05 0.003663 0.007869 0.007869 0.097022 - 7 -0.189880648670122 3.513e-06 0.003663 0.007869 0.007869 0.097022 - 8 -0.189880663241796 4.659e-07 0.003663 0.007869 0.007869 0.097022 - 9 -0.189880658880794 7.141e-08 0.003663 0.007868 0.007868 0.097022 - 10 -0.189880659972498 1.302e-08 0.003663 0.007868 0.007868 0.097022 - 11 -0.189880660091927 2.575e-09 0.003663 0.007868 0.007868 0.097022 - 12 -0.189880660152196 4.617e-10 0.003663 0.007868 0.007868 0.097022 - 13 -0.189880660149360 7.639e-11 0.003663 0.007868 0.007868 0.097022 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067387957 - 1 0 -0.0058237594 - 3 2 -0.0033068581 - 2 14 0.0027824797 - 3 5 0.0025524270 - 4 3 -0.0022383114 - 1 5 -0.0018555676 - 2 17 0.0018080382 - 3 0 0.0017578557 - 3 7 0.0016689629 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0437994549 - 3 3 2 2 -0.0372239500 - 3 4 2 3 -0.0282063376 - 4 3 3 2 -0.0282063376 - 2 2 6 6 -0.0258522329 - 2 2 5 5 -0.0226490648 - 2 4 6 3 -0.0184691511 - 4 2 3 6 -0.0184691511 - 3 3 9 9 -0.0181855872 - 2 3 6 2 -0.0176740846 - - SCF energy (wfn) = -75.469014167945900 - Reference energy (file100) = -75.469014167945886 - - Opposite-spin MP2 correlation energy = -0.133451594051966 - Same-spin MP2 correlation energy = -0.047419782295689 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180871376347656 - * MP2 total energy = -75.649885544293539 - - Opposite-spin CCSD correlation energy = -0.145029142906956 - Same-spin CCSD correlation energy = -0.044851517242404 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189880660149360 - * CCSD total energy = -75.658894828095242 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.170367065210581 - SCF energy (wfn) = -75.469014167945900 - Reference energy (file100) = -75.469014167945886 - CCSD energy (file100) = -0.189880660149360 - Total CCSD energy (file100) = -75.658894828095242 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001985779769806 - * CCSD(T) total energy = -75.660880607865053 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.47 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06597966003864515, -0.00041823747591073504, 1.0147723549478593, - 0.523572542453749, 0.0033188661245566312, -1.0146045311813028, 0.523572542453749, - 0.0033188661245566312], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:34 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065979660039 -0.000418237476 15.994914619570 - H 1.014772354948 0.523572542454 0.003318866125 1.007825032230 - H -1.014604531181 0.523572542454 0.003318866125 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 96.75257 B = 29.00772 C = 22.31684 [cm^-1] - Rotational constants: A = 2900569.14272 B = 869629.70160 C = 669041.92119 [MHz] - Nuclear repulsion = 14.126812107913254 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.3058535121E-02. - Reciprocal condition number of the overlap matrix is 3.0182939792E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49428064887219 -7.54943e+01 0.00000e+00 - @RHF iter 1: -75.38947812146458 1.04803e-01 2.22028e-02 ADIIS/DIIS - @RHF iter 2: -75.46465641550796 -7.51783e-02 9.27368e-03 ADIIS/DIIS - @RHF iter 3: -75.47890744821893 -1.42510e-02 8.89569e-04 ADIIS/DIIS - @RHF iter 4: -75.47915573220735 -2.48284e-04 8.72988e-05 DIIS - @RHF iter 5: -75.47915794908350 -2.21688e-06 1.11265e-05 DIIS - @RHF iter 6: -75.47915799979307 -5.07096e-08 2.05582e-06 DIIS - @RHF iter 7: -75.47915800182092 -2.02785e-09 2.94154e-07 DIIS - @RHF iter 8: -75.47915800186848 -4.75637e-11 4.46743e-08 DIIS - @RHF iter 9: -75.47915800186968 -1.19371e-12 5.47757e-09 DIIS - @RHF iter 10: -75.47915800186966 1.42109e-14 8.94606e-10 DIIS - @RHF iter 11: -75.47915800186965 1.42109e-14 5.86661e-11 DIIS - @RHF iter 12: -75.47915800186965 0.00000e+00 8.21500e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490095 2A -1.561912 3A -0.978469 - 4A -0.599878 5A -0.534013 - - Virtual: - - 6A 0.228615 7A 0.275757 8A 1.055730 - 9A 1.091417 10A 1.135317 11A 1.220604 - 12A 1.319664 13A 1.545568 14A 1.560408 - 15A 2.045169 16A 2.048948 17A 2.286160 - 18A 3.339602 19A 3.455743 20A 3.457766 - 21A 3.813100 22A 3.833390 23A 4.812670 - 24A 5.409079 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47915800186965 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1268121079132545 - One-Electron Energy = -130.8832052583371706 - Two-Electron Energy = 41.2772351485542757 - Total Energy = -75.4791580018696493 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000200 0.0000832 0.0000632 - Dipole Y : 0.0678316 0.5193078 0.5871394 - Dipole Z : 0.0004300 0.0032918 0.0037218 - Magnitude : 0.5871512 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:35 2023 -Module time: - user time = 4.83 seconds = 0.08 minutes - system time = 0.36 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6331.36 seconds = 105.52 minutes - system time = 498.00 seconds = 8.30 minutes - total time = 2057 seconds = 34.28 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39333 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:35 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.12681210791325 - SCF energy = -75.47915800186965 - One-electron energy = -130.88320525830284 - Two-electron energy = 41.27723514851986 - Reference energy = -75.47915800186973 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:35 2023 -Module time: - user time = 1.41 seconds = 0.02 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6333.88 seconds = 105.56 minutes - system time = 498.34 seconds = 8.31 minutes - total time = 2057 seconds = 34.28 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.126812107913254 - SCF energy (wfn) = -75.479158001869649 - Reference energy (file100) = -75.479158001869735 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1810120333286882 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.181012033328688 0.000e+00 0.000000 0.000000 0.000000 0.089185 - 1 -0.187829987472378 1.806e-02 0.002943 0.006537 0.006537 0.094452 - 2 -0.189893909033235 4.994e-03 0.003428 0.007393 0.007393 0.096668 - 3 -0.190029514171852 1.030e-03 0.003634 0.007851 0.007851 0.097015 - 4 -0.190024716720681 2.309e-04 0.003654 0.007868 0.007868 0.097061 - 5 -0.190026387881627 5.995e-05 0.003659 0.007876 0.007876 0.097064 - 6 -0.190026116808589 1.918e-05 0.003660 0.007875 0.007875 0.097063 - 7 -0.190026034640528 3.529e-06 0.003660 0.007875 0.007875 0.097063 - 8 -0.190026049343534 4.684e-07 0.003660 0.007875 0.007875 0.097063 - 9 -0.190026044897234 7.160e-08 0.003660 0.007875 0.007875 0.097063 - 10 -0.190026046002932 1.301e-08 0.003660 0.007875 0.007875 0.097063 - 11 -0.190026046122404 2.576e-09 0.003660 0.007875 0.007875 0.097063 - 12 -0.190026046182890 4.631e-10 0.003660 0.007875 0.007875 0.097063 - 13 -0.190026046180020 7.683e-11 0.003660 0.007875 0.007875 0.097063 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067465317 - 1 0 -0.0058161759 - 3 2 -0.0032962580 - 2 14 0.0028196339 - 3 5 0.0025421349 - 4 3 -0.0022216926 - 1 5 -0.0018415347 - 2 17 0.0018046078 - 3 0 0.0017466298 - 3 7 0.0016869377 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438186261 - 3 3 2 2 -0.0371215570 - 3 4 2 3 -0.0281661085 - 4 3 3 2 -0.0281661085 - 2 2 6 6 -0.0259140008 - 2 2 5 5 -0.0226358918 - 2 4 6 3 -0.0186251962 - 4 2 3 6 -0.0186251962 - 3 3 9 9 -0.0182230847 - 2 3 6 2 -0.0177869560 - - SCF energy (wfn) = -75.479158001869649 - Reference energy (file100) = -75.479158001869735 - - Opposite-spin MP2 correlation energy = -0.133567256198294 - Same-spin MP2 correlation energy = -0.047444777130394 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.181012033328688 - * MP2 total energy = -75.660170035198419 - - Opposite-spin CCSD correlation energy = -0.145161723842147 - Same-spin CCSD correlation energy = -0.044864322337873 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.190026046180020 - * CCSD total energy = -75.669184048049758 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.126812107913254 - SCF energy (wfn) = -75.479158001869649 - Reference energy (file100) = -75.479158001869735 - CCSD energy (file100) = -0.190026046180020 - Total CCSD energy (file100) = -75.669184048049758 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001990506054405 - * CCSD(T) total energy = -75.671174554104155 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.53 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [0.0004076630529166099, -0.06556142256273442, 0.0, 1.0149752705518529, 0.5202536763291923, - 0.0, -1.0214451790344097, 0.5202536763291923, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:36 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O 0.000407663053 -0.065561422563 0.000000000000 15.994914619570 - H 1.014975270552 0.520253676329 0.000000000000 1.007825032230 - H -1.021445179034 0.520253676329 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99646 B = 28.80694 C = 22.26264 [cm^-1] - Rotational constants: A = 2937859.81946 B = 863610.46813 C = 667417.15758 [MHz] - Nuclear repulsion = 14.111582912453887 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.3046166414E-02. - Reciprocal condition number of the overlap matrix is 3.0178412971E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49592872520306 -7.54959e+01 0.00000e+00 - @RHF iter 1: -75.39270296328327 1.03226e-01 2.21815e-02 ADIIS/DIIS - @RHF iter 2: -75.46774351646565 -7.50406e-02 9.27048e-03 ADIIS/DIIS - @RHF iter 3: -75.48199193329276 -1.42484e-02 8.88907e-04 ADIIS/DIIS - @RHF iter 4: -75.48224011220566 -2.48179e-04 8.75211e-05 DIIS - @RHF iter 5: -75.48224234170976 -2.22950e-06 1.11123e-05 DIIS - @RHF iter 6: -75.48224239211569 -5.04059e-08 2.03945e-06 DIIS - @RHF iter 7: -75.48224239409710 -1.98141e-09 2.91528e-07 DIIS - @RHF iter 8: -75.48224239414363 -4.65263e-11 4.46279e-08 DIIS - @RHF iter 9: -75.48224239414483 -1.20792e-12 5.47468e-09 DIIS - @RHF iter 10: -75.48224239414485 -1.42109e-14 8.94282e-10 DIIS - @RHF iter 11: -75.48224239414489 -4.26326e-14 6.23880e-11 DIIS - @RHF iter 12: -75.48224239414483 5.68434e-14 1.00537e-11 DIIS - @RHF iter 13: -75.48224239414489 -5.68434e-14 2.48101e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490022 2A -1.560590 3A -0.979370 - 4A -0.598787 5A -0.533836 - - Virtual: - - 6A 0.228733 7A 0.275616 8A 1.056486 - 9A 1.091943 10A 1.137583 11A 1.215759 - 12A 1.319046 13A 1.546682 14A 1.558418 - 15A 2.047963 16A 2.051816 17A 2.282165 - 18A 3.335497 19A 3.449771 20A 3.461217 - 21A 3.814963 22A 3.828713 23A 4.804726 - 24A 5.410166 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.48224239414489 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1115829124538870 - One-Electron Energy = -130.8624405037335805 - Two-Electron Energy = 41.2686151971348139 - Total Energy = -75.4822423941448903 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0007662 -0.0032086 -0.0024424 - Dipole Y : 0.0683202 0.5160160 0.5843362 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.5843413 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:36 2023 -Module time: - user time = 4.85 seconds = 0.08 minutes - system time = 0.34 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6347.88 seconds = 105.80 minutes - system time = 499.72 seconds = 8.33 minutes - total time = 2058 seconds = 34.30 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 21821 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:37 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.11158291245389 - SCF energy = -75.48224239414489 - One-electron energy = -130.86244050370297 - Two-electron energy = 41.26861519710420 - Reference energy = -75.48224239414489 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:37 2023 -Module time: - user time = 1.40 seconds = 0.02 minutes - system time = 0.17 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6350.33 seconds = 105.84 minutes - system time = 500.03 seconds = 8.33 minutes - total time = 2059 seconds = 34.32 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.111582912453887 - SCF energy (wfn) = -75.482242394144890 - Reference energy (file100) = -75.482242394144890 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1810672592413845 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.181067259241385 0.000e+00 0.000000 0.000000 0.000000 0.089207 - 1 -0.187884023676530 1.806e-02 0.002941 0.006530 0.006530 0.094473 - 2 -0.189949597996449 4.998e-03 0.003426 0.007385 0.007385 0.096691 - 3 -0.190085271127938 1.031e-03 0.003631 0.007843 0.007843 0.097038 - 4 -0.190080506165487 2.308e-04 0.003651 0.007859 0.007859 0.097084 - 5 -0.190082182132295 5.990e-05 0.003657 0.007868 0.007868 0.097087 - 6 -0.190081910590791 1.921e-05 0.003658 0.007867 0.007867 0.097086 - 7 -0.190081828528874 3.541e-06 0.003658 0.007867 0.007867 0.097086 - 8 -0.190081843331049 4.703e-07 0.003658 0.007866 0.007866 0.097086 - 9 -0.190081838883211 7.188e-08 0.003658 0.007866 0.007866 0.097086 - 10 -0.190081839993918 1.308e-08 0.003658 0.007866 0.007866 0.097086 - 11 -0.190081840113639 2.587e-09 0.003658 0.007866 0.007866 0.097086 - 12 -0.190081840174236 4.646e-10 0.003658 0.007866 0.007866 0.097086 - 13 -0.190081840171348 7.716e-11 0.003658 0.007866 0.007866 0.097086 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067377621 - 1 0 -0.0058236621 - 3 2 -0.0032731097 - 2 14 -0.0028117948 - 3 5 0.0025506485 - 4 3 -0.0022182426 - 1 5 -0.0018650617 - 2 17 0.0018045828 - 3 0 0.0017327451 - 3 7 0.0016825300 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438556872 - 3 3 2 2 -0.0372111309 - 3 4 2 3 -0.0282193887 - 4 3 3 2 -0.0282193887 - 2 2 6 6 -0.0259012362 - 2 2 5 5 -0.0227045614 - 2 4 6 3 -0.0186213405 - 4 2 3 6 -0.0186213405 - 3 3 9 9 -0.0181570096 - 2 3 6 2 -0.0177932733 - - SCF energy (wfn) = -75.482242394144890 - Reference energy (file100) = -75.482242394144890 - - Opposite-spin MP2 correlation energy = -0.133608624554011 - Same-spin MP2 correlation energy = -0.047458634687373 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.181067259241385 - * MP2 total energy = -75.663309653386278 - - Opposite-spin CCSD correlation energy = -0.145208361733173 - Same-spin CCSD correlation energy = -0.044873478438174 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.190081840171348 - * CCSD total energy = -75.672324234316235 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.111582912453887 - SCF energy (wfn) = -75.482242394144890 - Reference energy (file100) = -75.482242394144890 - CCSD energy (file100) = -0.190081840171348 - Total CCSD energy (file100) = -75.672324234316235 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001990558211157 - * CCSD(T) total energy = -75.674314792527397 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.49 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-0.00042881189890486013, -0.06556142256273442, 0.0, 1.0145694393438658, 0.5202536763291923, - 0.0, -1.0077638833281959, 0.5202536763291923, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:37 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000428811899 -0.065561422563 0.000000000000 15.994914619570 - H 1.014569439344 0.520253676329 0.000000000000 1.007825032230 - H -1.007763883328 0.520253676329 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99666 B = 29.20961 C = 22.50238 [cm^-1] - Rotational constants: A = 2937865.89594 B = 875682.00036 C = 674604.42467 [MHz] - Nuclear repulsion = 14.186109734956025 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2882990374E-02. - Reciprocal condition number of the overlap matrix is 2.9746067383E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.48513938473093 -7.54851e+01 0.00000e+00 - @RHF iter 1: -75.37550786361965 1.09632e-01 2.22833e-02 ADIIS/DIIS - @RHF iter 2: -75.45117884250440 -7.56710e-02 9.29012e-03 ADIIS/DIIS - @RHF iter 3: -75.46545760510456 -1.42788e-02 8.90328e-04 ADIIS/DIIS - @RHF iter 4: -75.46570667981715 -2.49075e-04 8.76387e-05 DIIS - @RHF iter 5: -75.46570892014188 -2.24032e-06 1.11250e-05 DIIS - @RHF iter 6: -75.46570897108538 -5.09435e-08 2.06981e-06 DIIS - @RHF iter 7: -75.46570897315947 -2.07409e-09 2.98338e-07 DIIS - @RHF iter 8: -75.46570897320845 -4.89848e-11 4.51477e-08 DIIS - @RHF iter 9: -75.46570897320970 -1.25056e-12 5.51800e-09 DIIS - @RHF iter 10: -75.46570897320976 -5.68434e-14 8.99958e-10 DIIS - @RHF iter 11: -75.46570897320980 -4.26326e-14 6.18272e-11 DIIS - @RHF iter 12: -75.46570897320977 2.84217e-14 1.02726e-11 DIIS - @RHF iter 13: -75.46570897320986 -8.52651e-14 2.51630e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490020 2A -1.563992 3A -0.981264 - 4A -0.600131 5A -0.534489 - - Virtual: - - 6A 0.228830 7A 0.275756 8A 1.054480 - 9A 1.089822 10A 1.136687 11A 1.223610 - 12A 1.321959 13A 1.546425 14A 1.561364 - 15A 2.049387 16A 2.054195 17A 2.289195 - 18A 3.342671 19A 3.456446 20A 3.464209 - 21A 3.817393 22A 3.835854 23A 4.828435 - 24A 5.442454 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.46570897320986 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1861097349560250 - One-Electron Energy = -130.9638445129103559 - Two-Electron Energy = 41.3120258047444793 - Total Energy = -75.4657089732098569 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0008132 0.0033751 0.0025619 - Dipole Y : 0.0695987 0.5160160 0.5856146 - Dipole Z : -0.0000000 0.0000000 -0.0000000 - Magnitude : 0.5856202 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:38 2023 -Module time: - user time = 4.86 seconds = 0.08 minutes - system time = 0.35 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6364.14 seconds = 106.07 minutes - system time = 501.46 seconds = 8.36 minutes - total time = 2060 seconds = 34.33 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 21821 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:38 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.18610973495603 - SCF energy = -75.46570897320986 - One-electron energy = -130.96384451287918 - Two-electron energy = 41.31202580471340 - Reference energy = -75.46570897320976 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:38 2023 -Module time: - user time = 1.46 seconds = 0.02 minutes - system time = 0.20 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6366.66 seconds = 106.11 minutes - system time = 501.79 seconds = 8.36 minutes - total time = 2060 seconds = 34.33 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.186109734956025 - SCF energy (wfn) = -75.465708973209857 - Reference energy (file100) = -75.465708973209757 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1808145812370302 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180814581237030 0.000e+00 0.000000 0.000000 0.000000 0.089120 - 1 -0.187635777658137 1.804e-02 0.002948 0.006539 0.006539 0.094393 - 2 -0.189691725063152 4.982e-03 0.003433 0.007396 0.007396 0.096605 - 3 -0.189826911835382 1.028e-03 0.003639 0.007853 0.007853 0.096951 - 4 -0.189822027021984 2.305e-04 0.003659 0.007870 0.007870 0.096997 - 5 -0.189823665002367 5.996e-05 0.003664 0.007878 0.007878 0.097000 - 6 -0.189823399079584 1.914e-05 0.003665 0.007878 0.007878 0.096999 - 7 -0.189823316801486 3.502e-06 0.003665 0.007877 0.007877 0.096999 - 8 -0.189823331272331 4.640e-07 0.003665 0.007877 0.007877 0.096999 - 9 -0.189823326912199 7.115e-08 0.003665 0.007877 0.007877 0.096999 - 10 -0.189823327998901 1.296e-08 0.003665 0.007877 0.007877 0.096999 - 11 -0.189823328118190 2.565e-09 0.003665 0.007877 0.007877 0.096999 - 12 -0.189823328178404 4.606e-10 0.003665 0.007877 0.007877 0.096999 - 13 -0.189823328175589 7.616e-11 0.003665 0.007877 0.007877 0.096999 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067473031 - 1 0 -0.0058160313 - 3 2 -0.0033297281 - 2 14 -0.0027880262 - 3 5 0.0025436705 - 4 3 -0.0022420599 - 1 5 -0.0018299845 - 2 17 0.0018067285 - 3 0 0.0017721233 - 3 7 0.0016730106 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0437623564 - 3 3 2 2 -0.0371284082 - 3 4 2 3 -0.0281496036 - 4 3 3 2 -0.0281496036 - 2 2 6 6 -0.0258576408 - 2 2 5 5 -0.0225868131 - 2 4 6 3 -0.0184618959 - 4 2 3 6 -0.0184618959 - 3 3 9 9 -0.0182511296 - 2 3 6 2 -0.0176503365 - - SCF energy (wfn) = -75.465708973209857 - Reference energy (file100) = -75.465708973209757 - - Opposite-spin MP2 correlation energy = -0.133409094939923 - Same-spin MP2 correlation energy = -0.047405486297107 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180814581237030 - * MP2 total energy = -75.646523554446787 - - Opposite-spin CCSD correlation energy = -0.144981355671095 - Same-spin CCSD correlation energy = -0.044841972504494 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189823328175589 - * CCSD total energy = -75.655532301385350 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.186109734956025 - SCF energy (wfn) = -75.465708973209857 - Reference energy (file100) = -75.465708973209757 - CCSD energy (file100) = -0.189823328175589 - Total CCSD energy (file100) = -75.655532301385350 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001985720514135 - * CCSD(T) total energy = -75.657518021899477 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.57 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.0651431850868237, 0.0, 1.0182941366764096, 0.5169348102046356, - 0.0, -1.018126312909853, 0.5169348102046356, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:39 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065143185087 0.000000000000 15.994914619570 - H 1.018294136676 0.516934810205 0.000000000000 1.007825032230 - H -1.018126312910 0.516934810205 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 99.25723 B = 28.80741 C = 22.32735 [cm^-1] - Rotational constants: A = 2975656.81126 B = 863624.36148 C = 669356.99626 [MHz] - Nuclear repulsion = 14.133091903234591 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2954833918E-02. - Reciprocal condition number of the overlap matrix is 2.9963386388E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49240431866511 -7.54924e+01 0.00000e+00 - @RHF iter 1: -75.38756410793205 1.04840e-01 2.22100e-02 ADIIS/DIIS - @RHF iter 2: -75.46277430191243 -7.52102e-02 9.27673e-03 ADIIS/DIIS - @RHF iter 3: -75.47703415975973 -1.42599e-02 8.88899e-04 ADIIS/DIIS - @RHF iter 4: -75.47728264716083 -2.48487e-04 8.77921e-05 DIIS - @RHF iter 5: -75.47728489388092 -2.24672e-06 1.10993e-05 DIIS - @RHF iter 6: -75.47728494419199 -5.03111e-08 2.03726e-06 DIIS - @RHF iter 7: -75.47728494617051 -1.97852e-09 2.92240e-07 DIIS - @RHF iter 8: -75.47728494621751 -4.69953e-11 4.48530e-08 DIIS - @RHF iter 9: -75.47728494621876 -1.25056e-12 5.48954e-09 DIIS - @RHF iter 10: -75.47728494621876 0.00000e+00 8.93912e-10 DIIS - @RHF iter 11: -75.47728494621869 7.10543e-14 5.89074e-11 DIIS - @RHF iter 12: -75.47728494621876 -7.10543e-14 8.29542e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.489937 2A -1.560952 3A -0.981214 - 4A -0.598366 5A -0.533983 - - Virtual: - - 6A 0.228899 7A 0.275546 8A 1.056277 - 9A 1.091424 10A 1.139409 11A 1.214904 - 12A 1.319808 13A 1.547621 14A 1.557896 - 15A 2.051465 16A 2.055841 17A 2.281670 - 18A 3.335103 19A 3.447122 20A 3.466095 - 21A 3.818013 22A 3.827593 23A 4.808921 - 24A 5.426328 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47728494621876 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1330919032345914 - One-Electron Energy = -130.8918500914136587 - Two-Electron Energy = 41.2814732419602990 - Total Energy = -75.4772849462187736 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000198 0.0000832 0.0000634 - Dipole Y : 0.0694183 0.5127241 0.5821425 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.5821425 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:40 2023 -Module time: - user time = 5.03 seconds = 0.08 minutes - system time = 0.36 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6381.54 seconds = 106.36 minutes - system time = 503.25 seconds = 8.39 minutes - total time = 2062 seconds = 34.37 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 21821 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:40 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.13309190323459 - SCF energy = -75.47728494621876 - One-electron energy = -130.89185009138009 - Two-electron energy = 41.28147324192674 - Reference energy = -75.47728494621877 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:40 2023 -Module time: - user time = 1.47 seconds = 0.02 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6384.26 seconds = 106.40 minutes - system time = 503.56 seconds = 8.39 minutes - total time = 2062 seconds = 34.37 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.133091903234591 - SCF energy (wfn) = -75.477284946218759 - Reference energy (file100) = -75.477284946218774 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809979252148049 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180997925214805 0.000e+00 0.000000 0.000000 0.000000 0.089186 - 1 -0.187815711526759 1.805e-02 0.002942 0.006527 0.006527 0.094454 - 2 -0.189878094325629 4.994e-03 0.003427 0.007383 0.007383 0.096671 - 3 -0.190013585463005 1.030e-03 0.003633 0.007839 0.007839 0.097018 - 4 -0.190008792892008 2.305e-04 0.003652 0.007856 0.007856 0.097064 - 5 -0.190010454626211 5.987e-05 0.003658 0.007864 0.007864 0.097067 - 6 -0.190010185347911 1.920e-05 0.003659 0.007864 0.007864 0.097066 - 7 -0.190010103298062 3.533e-06 0.003659 0.007863 0.007863 0.097066 - 8 -0.190010118037699 4.690e-07 0.003659 0.007863 0.007863 0.097066 - 9 -0.190010113633267 7.178e-08 0.003659 0.007863 0.007863 0.097066 - 10 -0.190010114737043 1.308e-08 0.003659 0.007863 0.007863 0.097066 - 11 -0.190010114856700 2.586e-09 0.003659 0.007863 0.007863 0.097066 - 12 -0.190010114917167 4.637e-10 0.003659 0.007863 0.007863 0.097066 - 13 -0.190010114914294 7.690e-11 0.003659 0.007863 0.007863 0.097066 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067340997 - 1 0 -0.0058276094 - 3 2 -0.0032783809 - 2 14 0.0027942296 - 3 5 0.0025559818 - 4 3 -0.0022263255 - 1 5 -0.0018730904 - 2 17 0.0018069752 - 3 0 0.0017383401 - 3 7 0.0016736105 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438460669 - 3 3 2 2 -0.0372651672 - 3 4 2 3 -0.0282411623 - 4 3 3 2 -0.0282411623 - 2 2 6 6 -0.0258747773 - 2 2 5 5 -0.0227086531 - 2 4 6 3 -0.0185486957 - 4 2 3 6 -0.0185486957 - 3 3 9 9 -0.0181382339 - 2 3 6 2 -0.0177451732 - - SCF energy (wfn) = -75.477284946218759 - Reference energy (file100) = -75.477284946218774 - - Opposite-spin MP2 correlation energy = -0.133551495590739 - Same-spin MP2 correlation energy = -0.047446429624065 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180997925214805 - * MP2 total energy = -75.658282871433585 - - Opposite-spin CCSD correlation energy = -0.145142786163459 - Same-spin CCSD correlation energy = -0.044867328750835 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.190010114914294 - * CCSD total energy = -75.667295061133061 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.133091903234591 - SCF energy (wfn) = -75.477284946218759 - Reference energy (file100) = -75.477284946218774 - CCSD energy (file100) = -0.190010114914294 - Total CCSD energy (file100) = -75.667295061133061 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988197601221 - * CCSD(T) total energy = -75.669283258734282 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.55 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06597966003864515, 0.0, 1.0112505732193091, 0.523572542453749, - 0.0, -1.0110827494527526, 0.523572542453749, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:41 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065979660039 0.000000000000 15.994914619570 - H 1.011250573219 0.523572542454 0.000000000000 1.007825032230 - H -1.011082749453 0.523572542454 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 96.75646 B = 29.21014 C = 22.43666 [cm^-1] - Rotational constants: A = 2900685.69215 B = 875697.89885 C = 672634.09678 [MHz] - Nuclear repulsion = 14.164052156220203 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2976874826E-02. - Reciprocal condition number of the overlap matrix is 2.9966588492E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.48890110506278 -7.54889e+01 0.00000e+00 - @RHF iter 1: -75.38089283843587 1.08008e-01 2.22537e-02 ADIIS/DIIS - @RHF iter 2: -75.45638559059670 -7.54928e-02 9.28348e-03 ADIIS/DIIS - @RHF iter 3: -75.47065174812522 -1.42662e-02 8.90269e-04 ADIIS/DIIS - @RHF iter 4: -75.47090047323084 -2.48725e-04 8.73581e-05 DIIS - @RHF iter 5: -75.47090269564539 -2.22241e-06 1.11335e-05 DIIS - @RHF iter 6: -75.47090274663094 -5.09855e-08 2.07120e-06 DIIS - @RHF iter 7: -75.47090274870561 -2.07467e-09 2.97484e-07 DIIS - @RHF iter 8: -75.47090274875428 -4.86722e-11 4.49254e-08 DIIS - @RHF iter 9: -75.47090274875549 -1.20792e-12 5.49875e-09 DIIS - @RHF iter 10: -75.47090274875546 2.84217e-14 8.97281e-10 DIIS - @RHF iter 11: -75.47090274875548 -1.42109e-14 5.83168e-11 DIIS - @RHF iter 12: -75.47090274875552 -4.26326e-14 8.27864e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490092 2A -1.563618 3A -0.979409 - 4A -0.600551 5A -0.534340 - - Virtual: - - 6A 0.228664 7A 0.275827 8A 1.054730 - 9A 1.090358 10A 1.134884 11A 1.224542 - 12A 1.321114 13A 1.545438 14A 1.561884 - 15A 2.045874 16A 2.050131 17A 2.289676 - 18A 3.343204 19A 3.459077 20A 3.459273 - 21A 3.814315 22A 3.836917 23A 4.824524 - 24A 5.425178 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47090274875552 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1640521562202029 - One-Electron Energy = -130.9338899294445184 - Two-Electron Energy = 41.2989350244687898 - Total Energy = -75.4709027487555204 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000201 0.0000832 0.0000631 - Dipole Y : 0.0684723 0.5193078 0.5877801 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.5877801 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:41 2023 -Module time: - user time = 5.01 seconds = 0.08 minutes - system time = 0.34 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6398.45 seconds = 106.64 minutes - system time = 504.98 seconds = 8.42 minutes - total time = 2063 seconds = 34.38 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 21821 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:41 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.16405215622020 - SCF energy = -75.47090274875552 - One-electron energy = -130.93388992941064 - Two-electron energy = 41.29893502443495 - Reference energy = -75.47090274875549 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:41 2023 -Module time: - user time = 1.39 seconds = 0.02 minutes - system time = 0.18 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6400.96 seconds = 106.68 minutes - system time = 505.27 seconds = 8.42 minutes - total time = 2063 seconds = 34.38 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.164052156220203 - SCF energy (wfn) = -75.470902748755520 - Reference energy (file100) = -75.470902748755492 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1808859224863670 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180885922486367 0.000e+00 0.000000 0.000000 0.000000 0.089141 - 1 -0.187706079458889 1.805e-02 0.002947 0.006542 0.006542 0.094412 - 2 -0.189765187327096 4.986e-03 0.003432 0.007398 0.007398 0.096626 - 3 -0.189900550193657 1.029e-03 0.003637 0.007856 0.007856 0.096972 - 4 -0.189895692365697 2.307e-04 0.003657 0.007873 0.007873 0.097018 - 5 -0.189897344458822 5.998e-05 0.003663 0.007881 0.007881 0.097021 - 6 -0.189897076179212 1.915e-05 0.003664 0.007880 0.007880 0.097019 - 7 -0.189896993901732 3.510e-06 0.003664 0.007880 0.007880 0.097019 - 8 -0.189897008441426 4.652e-07 0.003664 0.007880 0.007880 0.097019 - 9 -0.189897004039429 7.124e-08 0.003664 0.007880 0.007880 0.097019 - 10 -0.189897005133195 1.296e-08 0.003664 0.007880 0.007880 0.097019 - 11 -0.189897005252460 2.566e-09 0.003664 0.007880 0.007880 0.097019 - 12 -0.189897005312758 4.612e-10 0.003664 0.007880 0.007880 0.097019 - 13 -0.189897005309924 7.634e-11 0.003664 0.007880 0.007880 0.097019 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067513921 - 1 0 -0.0058124105 - 3 2 -0.0033243737 - 2 14 0.0028077529 - 3 5 0.0025387979 - 4 3 -0.0022335121 - 1 5 -0.0018240786 - 2 17 0.0018057581 - 3 0 0.0017664950 - 3 7 0.0016820788 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0437719036 - 3 3 2 2 -0.0370801373 - 3 4 2 3 -0.0281312130 - 4 3 3 2 -0.0281312130 - 2 2 6 6 -0.0258936697 - 2 2 5 5 -0.0225767511 - 2 4 6 3 -0.0185463423 - 4 2 3 6 -0.0185463423 - 3 3 9 9 -0.0182698891 - 2 3 6 2 -0.0177163987 - - SCF energy (wfn) = -75.470902748755520 - Reference energy (file100) = -75.470902748755492 - - Opposite-spin MP2 correlation energy = -0.133467639451037 - Same-spin MP2 correlation energy = -0.047418283035330 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180885922486367 - * MP2 total energy = -75.651788671241860 - - Opposite-spin CCSD correlation energy = -0.145048369707702 - Same-spin CCSD correlation energy = -0.044848635602222 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189897005309924 - * CCSD total energy = -75.660799754065422 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.164052156220203 - SCF energy (wfn) = -75.470902748755520 - Reference energy (file100) = -75.470902748755492 - CCSD energy (file100) = -0.189897005309924 - Total CCSD energy (file100) = -75.660799754065422 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988085050086 - * CCSD(T) total energy = -75.662787839115509 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.53 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.00041823747591073504, 1.0182941366764096, - 0.5202536763291923, -0.0033188661245566312, -1.018126312909853, 0.5202536763291923, - -0.0033188661245566312], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:42 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000418237476 15.994914619570 - H 1.018294136676 0.520253676329 -0.003318866125 1.007825032230 - H -1.018126312910 0.520253676329 -0.003318866125 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99089 B = 28.80741 C = 22.26263 [cm^-1] - Rotational constants: A = 2937693.00588 B = 863624.36143 C = 667416.84556 [MHz] - Nuclear repulsion = 14.111431932695407 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.3047595975E-02. - Reciprocal condition number of the overlap matrix is 3.0181718755E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49599279096208 -7.54960e+01 0.00000e+00 - @RHF iter 1: -75.39277284658480 1.03220e-01 2.21812e-02 ADIIS/DIIS - @RHF iter 2: -75.46781084919975 -7.50380e-02 9.27032e-03 ADIIS/DIIS - @RHF iter 3: -75.48205876635021 -1.42479e-02 8.88890e-04 ADIIS/DIIS - @RHF iter 4: -75.48230693393199 -2.48168e-04 8.75165e-05 DIIS - @RHF iter 5: -75.48230916306531 -2.22913e-06 1.11103e-05 DIIS - @RHF iter 6: -75.48230921344746 -5.03822e-08 2.03894e-06 DIIS - @RHF iter 7: -75.48230921542741 -1.97994e-09 2.91465e-07 DIIS - @RHF iter 8: -75.48230921547400 -4.65974e-11 4.46272e-08 DIIS - @RHF iter 9: -75.48230921547523 -1.22213e-12 5.47239e-09 DIIS - @RHF iter 10: -75.48230921547525 -2.84217e-14 8.92768e-10 DIIS - @RHF iter 11: -75.48230921547520 5.68434e-14 5.89674e-11 DIIS - @RHF iter 12: -75.48230921547530 -9.94760e-14 8.22485e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490019 2A -1.560584 3A -0.979369 - 4A -0.598788 5A -0.533835 - - Virtual: - - 6A 0.228733 7A 0.275616 8A 1.056500 - 9A 1.091949 10A 1.137579 11A 1.215793 - 12A 1.319010 13A 1.546672 14A 1.558417 - 15A 2.047951 16A 2.051797 17A 2.282162 - 18A 3.335573 19A 3.449785 20A 3.461154 - 21A 3.814946 22A 3.828723 23A 4.804921 - 24A 5.409722 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.48230921547530 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1114319326954067 - One-Electron Energy = -130.8622920800953580 - Two-Electron Energy = 41.2685509319246506 - Total Energy = -75.4823092154752970 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000199 0.0000832 0.0000634 - Dipole Y : 0.0683126 0.5160160 0.5843286 - Dipole Z : -0.0004358 -0.0032918 -0.0037276 - Magnitude : 0.5843405 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:43 2023 -Module time: - user time = 5.01 seconds = 0.08 minutes - system time = 0.42 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6415.24 seconds = 106.92 minutes - system time = 506.78 seconds = 8.45 minutes - total time = 2065 seconds = 34.42 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39330 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:43 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.11143193269541 - SCF energy = -75.48230921547530 - One-electron energy = -130.86229208006097 - Two-electron energy = 41.26855093189029 - Reference energy = -75.48230921547527 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:43 2023 -Module time: - user time = 1.65 seconds = 0.03 minutes - system time = 0.21 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6418.01 seconds = 106.97 minutes - system time = 507.13 seconds = 8.45 minutes - total time = 2065 seconds = 34.42 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.111431932695407 - SCF energy (wfn) = -75.482309215475297 - Reference energy (file100) = -75.482309215475269 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1810676164483321 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.181067616448332 0.000e+00 0.000000 0.000000 0.000000 0.089207 - 1 -0.187884383205272 1.806e-02 0.002941 0.006530 0.006530 0.094473 - 2 -0.189949949772838 4.998e-03 0.003426 0.007385 0.007385 0.096691 - 3 -0.190085619492826 1.031e-03 0.003631 0.007842 0.007842 0.097038 - 4 -0.190080854543097 2.308e-04 0.003651 0.007859 0.007859 0.097084 - 5 -0.190082530506925 5.990e-05 0.003656 0.007868 0.007868 0.097087 - 6 -0.190082258936231 1.921e-05 0.003658 0.007867 0.007867 0.097086 - 7 -0.190082176883571 3.541e-06 0.003658 0.007866 0.007866 0.097086 - 8 -0.190082191686439 4.703e-07 0.003658 0.007866 0.007866 0.097086 - 9 -0.190082187238809 7.187e-08 0.003658 0.007866 0.007866 0.097086 - 10 -0.190082188349557 1.308e-08 0.003658 0.007866 0.007866 0.097086 - 11 -0.190082188469228 2.587e-09 0.003658 0.007866 0.007866 0.097086 - 12 -0.190082188529797 4.644e-10 0.003658 0.007866 0.007866 0.097086 - 13 -0.190082188526907 7.711e-11 0.003658 0.007866 0.007866 0.097086 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067379183 - 1 0 -0.0058238149 - 3 2 -0.0032730802 - 2 14 0.0028129183 - 3 5 0.0025510337 - 4 3 -0.0022181017 - 1 5 -0.0018659452 - 2 17 0.0018051893 - 3 0 0.0017327514 - 3 7 0.0016826271 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438557509 - 3 3 2 2 -0.0372133207 - 3 4 2 3 -0.0282208424 - 4 3 3 2 -0.0282208424 - 2 2 6 6 -0.0259050357 - 2 2 5 5 -0.0227014629 - 2 4 6 3 -0.0186272445 - 4 2 3 6 -0.0186272445 - 3 3 9 9 -0.0181573822 - 2 3 6 2 -0.0178018928 - - SCF energy (wfn) = -75.482309215475297 - Reference energy (file100) = -75.482309215475269 - - Opposite-spin MP2 correlation energy = -0.133608888857188 - Same-spin MP2 correlation energy = -0.047458727591144 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.181067616448332 - * MP2 total energy = -75.663376831923600 - - Opposite-spin CCSD correlation energy = -0.145208629988111 - Same-spin CCSD correlation energy = -0.044873558538796 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.190082188526907 - * CCSD total energy = -75.672391404002170 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.111431932695407 - SCF energy (wfn) = -75.482309215475297 - Reference energy (file100) = -75.482309215475269 - CCSD energy (file100) = -0.190082188526907 - Total CCSD energy (file100) = -75.672391404002170 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001990555564529 - * CCSD(T) total energy = -75.674381959566702 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.63 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, -0.00041823747591073504, 1.0112505732193091, - 0.5202536763291923, 0.0033188661245566312, -1.0110827494527526, 0.5202536763291923, - 0.0033188661245566312], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:44 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 -0.000418237476 15.994914619570 - H 1.011250573219 0.520253676329 0.003318866125 1.007825032230 - H -1.011082749453 0.520253676329 0.003318866125 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99089 B = 29.21014 C = 22.50239 [cm^-1] - Rotational constants: A = 2937693.00651 B = 875697.89890 C = 674604.74345 [MHz] - Nuclear repulsion = 14.185948074811089 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2884543886E-02. - Reciprocal condition number of the overlap matrix is 2.9749651884E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.48521057988015 -7.54852e+01 0.00000e+00 - @RHF iter 1: -75.37558490551550 1.09626e-01 2.22830e-02 ADIIS/DIIS - @RHF iter 2: -75.45125310334539 -7.56682e-02 9.28994e-03 ADIIS/DIIS - @RHF iter 3: -75.46553131692062 -1.42782e-02 8.90309e-04 ADIIS/DIIS - @RHF iter 4: -75.46578037929653 -2.49062e-04 8.76339e-05 DIIS - @RHF iter 5: -75.46578261922926 -2.23993e-06 1.11229e-05 DIIS - @RHF iter 6: -75.46578267014766 -5.09184e-08 2.06929e-06 DIIS - @RHF iter 7: -75.46578267222033 -2.07267e-09 2.98283e-07 DIIS - @RHF iter 8: -75.46578267226946 -4.91269e-11 4.51477e-08 DIIS - @RHF iter 9: -75.46578267227078 -1.32161e-12 5.51553e-09 DIIS - @RHF iter 10: -75.46578267227072 5.68434e-14 8.98299e-10 DIIS - @RHF iter 11: -75.46578267227078 -5.68434e-14 5.82760e-11 DIIS - @RHF iter 12: -75.46578267227073 4.26326e-14 8.35128e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490016 2A -1.563986 3A -0.981264 - 4A -0.600131 5A -0.534489 - - Virtual: - - 6A 0.228830 7A 0.275756 8A 1.054495 - 9A 1.089829 10A 1.136684 11A 1.223651 - 12A 1.321917 13A 1.546414 14A 1.561363 - 15A 2.049374 16A 2.054175 17A 2.289192 - 18A 3.342756 19A 3.456460 20A 3.464140 - 21A 3.817375 22A 3.835864 23A 4.828663 - 24A 5.441953 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.46578267227073 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1859480748110887 - One-Electron Energy = -130.9636896058181037 - Two-Electron Energy = 41.3119588587362756 - Total Energy = -75.4657826722707341 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000201 0.0000832 0.0000632 - Dipole Y : 0.0695907 0.5160160 0.5856066 - Dipole Z : 0.0004439 0.0032918 0.0037358 - Magnitude : 0.5856186 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:44 2023 -Module time: - user time = 5.16 seconds = 0.09 minutes - system time = 0.39 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6432.98 seconds = 107.22 minutes - system time = 508.66 seconds = 8.48 minutes - total time = 2066 seconds = 34.43 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39333 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:44 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.18594807481109 - SCF energy = -75.46578267227073 - One-electron energy = -130.96368960578519 - Two-electron energy = 41.31195885870334 - Reference energy = -75.46578267227075 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:45 2023 -Module time: - user time = 1.53 seconds = 0.03 minutes - system time = 0.18 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6435.84 seconds = 107.26 minutes - system time = 508.98 seconds = 8.48 minutes - total time = 2067 seconds = 34.45 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.185948074811089 - SCF energy (wfn) = -75.465782672270734 - Reference energy (file100) = -75.465782672270748 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1808149549143941 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180814954914394 0.000e+00 0.000000 0.000000 0.000000 0.089120 - 1 -0.187636154068037 1.804e-02 0.002948 0.006539 0.006539 0.094393 - 2 -0.189692091735312 4.981e-03 0.003433 0.007396 0.007396 0.096605 - 3 -0.189827274678324 1.028e-03 0.003639 0.007853 0.007853 0.096951 - 4 -0.189822389860005 2.305e-04 0.003659 0.007870 0.007870 0.096997 - 5 -0.189824027832432 5.996e-05 0.003664 0.007878 0.007878 0.097000 - 6 -0.189823761878599 1.914e-05 0.003665 0.007877 0.007877 0.096999 - 7 -0.189823679610552 3.502e-06 0.003665 0.007877 0.007877 0.096999 - 8 -0.189823694082172 4.640e-07 0.003665 0.007877 0.007877 0.096999 - 9 -0.189823689722276 7.114e-08 0.003665 0.007877 0.007877 0.096999 - 10 -0.189823690809021 1.296e-08 0.003665 0.007877 0.007877 0.096999 - 11 -0.189823690928256 2.565e-09 0.003665 0.007877 0.007877 0.096999 - 12 -0.189823690988440 4.604e-10 0.003665 0.007877 0.007877 0.096999 - 13 -0.189823690985623 7.612e-11 0.003665 0.007877 0.007877 0.096999 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067474746 - 1 0 -0.0058162000 - 3 2 -0.0033296800 - 2 14 0.0027892879 - 3 5 0.0025441360 - 4 3 -0.0022419070 - 1 5 -0.0018309642 - 2 17 0.0018074034 - 3 0 0.0017721329 - 3 7 0.0016731189 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0437624173 - 3 3 2 2 -0.0371307267 - 3 4 2 3 -0.0281511387 - 4 3 3 2 -0.0281511387 - 2 2 6 6 -0.0258621880 - 2 2 5 5 -0.0225827657 - 2 4 6 3 -0.0184688411 - 4 2 3 6 -0.0184688411 - 3 3 9 9 -0.0182515328 - 2 3 6 2 -0.0176602523 - - SCF energy (wfn) = -75.465782672270734 - Reference energy (file100) = -75.465782672270748 - - Opposite-spin MP2 correlation energy = -0.133409369186223 - Same-spin MP2 correlation energy = -0.047405585728171 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180814954914394 - * MP2 total energy = -75.646597627185145 - - Opposite-spin CCSD correlation energy = -0.144981631209099 - Same-spin CCSD correlation energy = -0.044842059776525 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189823690985623 - * CCSD total energy = -75.655606363256368 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.185948074811089 - SCF energy (wfn) = -75.465782672270734 - Reference energy (file100) = -75.465782672270748 - CCSD energy (file100) = -0.189823690985623 - Total CCSD energy (file100) = -75.655606363256368 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001985716724408 - * CCSD(T) total energy = -75.657592079980773 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.57 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [0.0004076630529166099, -0.06556142256273442, 0.0, 1.0114534888233027, 0.5237754580577424, - 0.0, -1.0179233973058595, 0.5167318946006422, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:45 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O 0.000407663053 -0.065561422563 0.000000000000 15.994914619570 - H 1.011453488823 0.523775458058 0.000000000000 1.007825032230 - H -1.017923397306 0.516731894601 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99214 B = 29.00728 C = 22.38188 [cm^-1] - Rotational constants: A = 2937730.43604 B = 869616.47567 C = 670991.86061 [MHz] - Nuclear repulsion = 14.148574696038480 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2965780307E-02. - Reciprocal condition number of the overlap matrix is 2.9964830618E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49064861833531 -7.54906e+01 0.00000e+00 - @RHF iter 1: -75.38422911720342 1.06420e-01 2.22319e-02 ADIIS/DIIS - @RHF iter 2: -75.45958118209522 -7.53521e-02 9.28011e-03 ADIIS/DIIS - @RHF iter 3: -75.47384422157060 -1.42630e-02 8.89598e-04 ADIIS/DIIS - @RHF iter 4: -75.47409283562847 -2.48614e-04 8.75738e-05 DIIS - @RHF iter 5: -75.47409507005565 -2.23443e-06 1.11164e-05 DIIS - @RHF iter 6: -75.47409512070405 -5.06484e-08 2.05432e-06 DIIS - @RHF iter 7: -75.47409512273065 -2.02660e-09 2.94947e-07 DIIS - @RHF iter 8: -75.47409512277852 -4.78764e-11 4.48977e-08 DIIS - @RHF iter 9: -75.47409512277973 -1.20792e-12 5.49528e-09 DIIS - @RHF iter 10: -75.47409512277980 -7.10543e-14 8.96055e-10 DIIS - @RHF iter 11: -75.47409512277981 -1.42109e-14 5.92705e-11 DIIS - @RHF iter 12: -75.47409512277981 0.00000e+00 8.72200e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490015 2A -1.562281 3A -0.980319 - 4A -0.599457 5A -0.534161 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055500 - 9A 1.090890 10A 1.137139 11A 1.219702 - 12A 1.320463 13A 1.546542 14A 1.559884 - 15A 2.048664 16A 2.052989 17A 2.285669 - 18A 3.339145 19A 3.453108 20A 3.462677 - 21A 3.816164 22A 3.832307 23A 4.816666 - 24A 5.425788 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47409512277981 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1485746960384802 - One-Electron Energy = -130.9128748263108548 - Two-Electron Energy = 41.2902050074925597 - Total Energy = -75.4740951227798149 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0001007 -0.0032086 -0.0031079 - Dipole Y : 0.0689519 0.5160160 0.5849678 - Dipole Z : -0.0000000 0.0000000 -0.0000000 - Magnitude : 0.5849761 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:46 2023 -Module time: - user time = 4.95 seconds = 0.08 minutes - system time = 0.37 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6450.01 seconds = 107.50 minutes - system time = 510.42 seconds = 8.51 minutes - total time = 2068 seconds = 34.47 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 22139 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:46 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14857469603848 - SCF energy = -75.47409512277981 - One-electron energy = -130.91287482629454 - Two-electron energy = 41.29020500747621 - Reference energy = -75.47409512277986 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:46 2023 -Module time: - user time = 1.42 seconds = 0.02 minutes - system time = 0.18 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6452.48 seconds = 107.54 minutes - system time = 510.73 seconds = 8.51 minutes - total time = 2068 seconds = 34.47 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148574696038480 - SCF energy (wfn) = -75.474095122779815 - Reference energy (file100) = -75.474095122779858 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809415433156045 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941543315605 0.000e+00 0.000000 0.000000 0.000000 0.089164 - 1 -0.187760549932169 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821292905606 4.990e-03 0.003429 0.007390 0.007390 0.096648 - 3 -0.189956718028785 1.029e-03 0.003635 0.007848 0.007848 0.096995 - 4 -0.189951893101743 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953550042259 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953281263404 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189953199099411 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189953213737186 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189953209333670 7.150e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189953210432312 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189953210551773 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189953210612156 4.624e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189953210609304 7.662e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067426387 - 1 0 -0.0058199657 - 3 2 -0.0033015295 - 2 14 -0.0028008454 - 3 5 0.0025473221 - 4 3 -0.0022299950 - 1 5 -0.0018483543 - 2 17 0.0018062506 - 3 0 0.0017523758 - 3 7 0.0016779292 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438090581 - 3 3 2 2 -0.0371724569 - 3 4 2 3 -0.0281860179 - 4 3 3 2 -0.0281860179 - 2 2 6 6 -0.0258833796 - 2 2 5 5 -0.0226434486 - 2 4 6 3 -0.0185468812 - 4 2 3 6 -0.0185468812 - 3 3 9 9 -0.0182045398 - 2 3 6 2 -0.0177296391 - - SCF energy (wfn) = -75.474095122779815 - Reference energy (file100) = -75.474095122779858 - - Opposite-spin MP2 correlation energy = -0.133509320478946 - Same-spin MP2 correlation energy = -0.047432222836659 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941543315605 - * MP2 total energy = -75.655036666095455 - - Opposite-spin CCSD correlation energy = -0.145095333697300 - Same-spin CCSD correlation energy = -0.044857876912003 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189953210609304 - * CCSD total energy = -75.664048333389161 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148574696038480 - SCF energy (wfn) = -75.474095122779815 - Reference energy (file100) = -75.474095122779858 - CCSD energy (file100) = -0.189953210609304 - Total CCSD energy (file100) = -75.664048333389161 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988134157129 - * CCSD(T) total energy = -75.666036467546292 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.52 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-0.00042881189890486013, -0.06556142256273442, 0.0, 1.018091221072416, 0.5167318946006422, - 0.0, -1.011285665056746, 0.5237754580577424, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:47 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000428811899 -0.065561422563 0.000000000000 15.994914619570 - H 1.018091221072 0.516731894601 0.000000000000 1.007825032230 - H -1.011285665057 0.523775458058 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99200 B = 29.00726 C = 22.38186 [cm^-1] - Rotational constants: A = 2937726.17582 B = 869615.78954 C = 670991.22986 [MHz] - Nuclear repulsion = 14.148574877513976 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2965741385E-02. - Reciprocal condition number of the overlap matrix is 2.9964741961E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49064667534866 -7.54906e+01 0.00000e+00 - @RHF iter 1: -75.38422742746478 1.06419e-01 2.22319e-02 ADIIS/DIIS - @RHF iter 2: -75.45957955920039 -7.53521e-02 9.28012e-03 ADIIS/DIIS - @RHF iter 3: -75.47384261898318 -1.42631e-02 8.89599e-04 ADIIS/DIIS - @RHF iter 4: -75.47409123348085 -2.48614e-04 8.75739e-05 DIIS - @RHF iter 5: -75.47409346791989 -2.23444e-06 1.11165e-05 DIIS - @RHF iter 6: -75.47409351856950 -5.06496e-08 2.05434e-06 DIIS - @RHF iter 7: -75.47409352059637 -2.02687e-09 2.94949e-07 DIIS - @RHF iter 8: -75.47409352064420 -4.78337e-11 4.48977e-08 DIIS - @RHF iter 9: -75.47409352064531 -1.10845e-12 5.49538e-09 DIIS - @RHF iter 10: -75.47409352064540 -8.52651e-14 8.96129e-10 DIIS - @RHF iter 11: -75.47409352064540 0.00000e+00 5.94329e-11 DIIS - @RHF iter 12: -75.47409352064547 -7.10543e-14 8.82152e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490015 2A -1.562281 3A -0.980318 - 4A -0.599457 5A -0.534161 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055499 - 9A 1.090890 10A 1.137139 11A 1.219700 - 12A 1.320465 13A 1.546542 14A 1.559884 - 15A 2.048664 16A 2.052988 17A 2.285669 - 18A 3.339142 19A 3.453109 20A 3.462678 - 21A 3.816164 22A 3.832307 23A 4.816655 - 24A 5.425805 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47409352064547 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1485748775139761 - One-Electron Energy = -130.9128722461024950 - Two-Electron Energy = 41.2902038479430473 - Total Energy = -75.4740935206454679 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0001407 0.0033751 0.0032344 - Dipole Y : 0.0689519 0.5160160 0.5849679 - Dipole Z : -0.0000000 0.0000000 -0.0000000 - Magnitude : 0.5849769 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:47 2023 -Module time: - user time = 4.82 seconds = 0.08 minutes - system time = 0.40 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6466.64 seconds = 107.78 minutes - system time = 512.20 seconds = 8.54 minutes - total time = 2069 seconds = 34.48 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 22139 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:48 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14857487751398 - SCF energy = -75.47409352064547 - One-electron energy = -130.91287224609010 - Two-electron energy = 41.29020384793068 - Reference energy = -75.47409352064544 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:48 2023 -Module time: - user time = 1.44 seconds = 0.02 minutes - system time = 0.18 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6469.37 seconds = 107.82 minutes - system time = 512.52 seconds = 8.54 minutes - total time = 2070 seconds = 34.50 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148574877513976 - SCF energy (wfn) = -75.474093520645468 - Reference energy (file100) = -75.474093520645440 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809415491491879 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941549149188 0.000e+00 0.000000 0.000000 0.000000 0.089164 - 1 -0.187760555316408 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821299717865 4.990e-03 0.003429 0.007390 0.007390 0.096648 - 3 -0.189956725065805 1.029e-03 0.003635 0.007848 0.007848 0.096995 - 4 -0.189951900147385 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953557092727 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953288314516 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189953206150077 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189953220787839 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189953216384299 7.151e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189953217482940 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189953217602404 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189953217662788 4.624e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189953217659937 7.662e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067426324 - 1 0 -0.0058199571 - 3 2 -0.0033015296 - 2 14 -0.0028007964 - 3 5 0.0025473010 - 4 3 -0.0022299991 - 1 5 -0.0018483091 - 2 17 0.0018062205 - 3 0 0.0017523736 - 3 7 0.0016779274 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438090583 - 3 3 2 2 -0.0371723364 - 3 4 2 3 -0.0281859425 - 4 3 3 2 -0.0281859425 - 2 2 6 6 -0.0258831976 - 2 2 5 5 -0.0226436108 - 2 4 6 3 -0.0185466107 - 4 2 3 6 -0.0185466107 - 3 3 9 9 -0.0182045280 - 2 3 6 2 -0.0177292305 - - SCF energy (wfn) = -75.474093520645468 - Reference energy (file100) = -75.474093520645440 - - Opposite-spin MP2 correlation energy = -0.133509326715803 - Same-spin MP2 correlation energy = -0.047432222433385 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941549149188 - * MP2 total energy = -75.655035069794621 - - Opposite-spin CCSD correlation energy = -0.145095342541675 - Same-spin CCSD correlation energy = -0.044857875118262 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189953217659937 - * CCSD total energy = -75.664046738305373 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148574877513976 - SCF energy (wfn) = -75.474093520645468 - Reference energy (file100) = -75.474093520645440 - CCSD energy (file100) = -0.189953217659937 - Total CCSD energy (file100) = -75.664046738305373 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988135067737 - * CCSD(T) total energy = -75.666034873373107 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.55 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.0651431850868237, 0.0, 1.0147723549478593, 0.5204565919331857, - 0.0, -1.0146045311813028, 0.5134130284760855, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:49 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065143185087 0.000000000000 15.994914619570 - H 1.014772354948 0.520456591933 0.000000000000 1.007825032230 - H -1.014604531181 0.513413028476 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 99.25907 B = 29.00722 C = 22.44728 [cm^-1] - Rotational constants: A = 2975712.19660 B = 869614.49573 C = 672952.56511 [MHz] - Nuclear repulsion = 14.170422256995186 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2872816430E-02. - Reciprocal condition number of the overlap matrix is 2.9746262720E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.48697808120723 -7.54870e+01 0.00000e+00 - @RHF iter 1: -75.37893636711320 1.08042e-01 2.22611e-02 ADIIS/DIIS - @RHF iter 2: -75.45446315525335 -7.55268e-02 9.28661e-03 ADIIS/DIIS - @RHF iter 3: -75.46873836512192 -1.42752e-02 8.89623e-04 ADIIS/DIIS - @RHF iter 4: -75.46898731031871 -2.48945e-04 8.78525e-05 DIIS - @RHF iter 5: -75.46898956246802 -2.25215e-06 1.11055e-05 DIIS - @RHF iter 6: -75.46898961304665 -5.05786e-08 2.05237e-06 DIIS - @RHF iter 7: -75.46898961507139 -2.02475e-09 2.95744e-07 DIIS - @RHF iter 8: -75.46898961511972 -4.83311e-11 4.51226e-08 DIIS - @RHF iter 9: -75.46898961512089 -1.16529e-12 5.51224e-09 DIIS - @RHF iter 10: -75.46898961512100 -1.13687e-13 8.97274e-10 DIIS - @RHF iter 11: -75.46898961512092 8.52651e-14 5.96896e-11 DIIS - @RHF iter 12: -75.46898961512099 -7.10543e-14 9.07723e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.489938 2A -1.562648 3A -0.982173 - 4A -0.599035 5A -0.534310 - - Virtual: - - 6A 0.228948 7A 0.275615 8A 1.055268 - 9A 1.090362 10A 1.138953 11A 1.218803 - 12A 1.321278 13A 1.547500 14A 1.559361 - 15A 2.052197 16A 2.057052 17A 2.285177 - 18A 3.338652 19A 3.450444 20A 3.467607 - 21A 3.819240 22A 3.831194 23A 4.820734 - 24A 5.442637 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.46898961512099 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1704222569951863 - One-Electron Energy = -130.9426176430893918 - Two-Electron Energy = 41.3032057709732214 - Total Energy = -75.4689896151209894 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0006894 0.0000832 -0.0006061 - Dipole Y : 0.0700596 0.5127241 0.5827838 - Dipole Z : -0.0000000 0.0000000 -0.0000000 - Magnitude : 0.5827841 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:49 2023 -Module time: - user time = 5.12 seconds = 0.09 minutes - system time = 0.37 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6483.80 seconds = 108.06 minutes - system time = 514.02 seconds = 8.57 minutes - total time = 2071 seconds = 34.52 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 22139 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:49 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.17042225699519 - SCF energy = -75.46898961512099 - One-electron energy = -130.94261764308521 - Two-electron energy = 41.30320577096897 - Reference energy = -75.46898961512106 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:49 2023 -Module time: - user time = 1.40 seconds = 0.02 minutes - system time = 0.17 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6486.24 seconds = 108.10 minutes - system time = 514.34 seconds = 8.57 minutes - total time = 2071 seconds = 34.52 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.170422256995186 - SCF energy (wfn) = -75.468989615120989 - Reference energy (file100) = -75.468989615121060 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1808712557658849 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180871255765885 0.000e+00 0.000000 0.000000 0.000000 0.089142 - 1 -0.187691270341579 1.804e-02 0.002945 0.006532 0.006532 0.094414 - 2 -0.189748838786534 4.985e-03 0.003431 0.007388 0.007388 0.096628 - 3 -0.189884086433534 1.029e-03 0.003636 0.007845 0.007845 0.096974 - 4 -0.189879234389775 2.304e-04 0.003656 0.007862 0.007862 0.097021 - 5 -0.189880877190100 5.990e-05 0.003661 0.007870 0.007870 0.097024 - 6 -0.189880610747214 1.917e-05 0.003663 0.007869 0.007869 0.097022 - 7 -0.189880528588501 3.513e-06 0.003663 0.007869 0.007869 0.097022 - 8 -0.189880543160018 4.659e-07 0.003663 0.007869 0.007869 0.097022 - 9 -0.189880538799005 7.141e-08 0.003663 0.007869 0.007869 0.097022 - 10 -0.189880539890695 1.302e-08 0.003663 0.007869 0.007869 0.097022 - 11 -0.189880540010141 2.575e-09 0.003663 0.007869 0.007869 0.097022 - 12 -0.189880540070418 4.617e-10 0.003663 0.007869 0.007869 0.097022 - 13 -0.189880540067584 7.641e-11 0.003663 0.007869 0.007869 0.097022 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067387225 - 1 0 -0.0058237265 - 3 2 -0.0033068408 - 2 14 -0.0027820943 - 3 5 0.0025523158 - 4 3 -0.0022383644 - 1 5 -0.0018553269 - 2 17 0.0018078407 - 3 0 0.0017578361 - 3 7 0.0016689095 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0437994855 - 3 3 2 2 -0.0372235023 - 3 4 2 3 -0.0282060120 - 4 3 3 2 -0.0282060120 - 2 2 6 6 -0.0258508562 - 2 2 5 5 -0.0226503111 - 2 4 6 3 -0.0184670330 - 4 2 3 6 -0.0184670330 - 3 3 9 9 -0.0181853162 - 2 3 6 2 -0.0176711615 - - SCF energy (wfn) = -75.468989615120989 - Reference energy (file100) = -75.468989615121060 - - Opposite-spin MP2 correlation energy = -0.133451497395437 - Same-spin MP2 correlation energy = -0.047419758370448 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180871255765885 - * MP2 total energy = -75.649860870886940 - - Opposite-spin CCSD correlation energy = -0.145029042209473 - Same-spin CCSD correlation energy = -0.044851497858111 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189880540067584 - * CCSD total energy = -75.658870155188637 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.170422256995186 - SCF energy (wfn) = -75.468989615120989 - Reference energy (file100) = -75.468989615121060 - CCSD energy (file100) = -0.189880540067584 - Total CCSD energy (file100) = -75.658870155188637 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001985777516306 - * CCSD(T) total energy = -75.660855932704948 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.52 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06597966003864515, 0.0, 1.0147723549478593, 0.5200507607251988, - 0.0, -1.0146045311813028, 0.5270943241822991, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:50 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065979660039 0.000000000000 15.994914619570 - H 1.014772354948 0.520050760725 0.000000000000 1.007825032230 - H -1.014604531181 0.527094324182 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 96.75797 B = 29.00724 C = 22.31684 [cm^-1] - Rotational constants: A = 2900730.98708 B = 869615.15477 C = 669041.92119 [MHz] - Nuclear repulsion = 14.126859068390212 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.3057976277E-02. - Reciprocal condition number of the overlap matrix is 3.0181684802E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49426021690428 -7.54943e+01 0.00000e+00 - @RHF iter 1: -75.38945651899080 1.04804e-01 2.22029e-02 ADIIS/DIIS - @RHF iter 2: -75.46463554190768 -7.51790e-02 9.27373e-03 ADIIS/DIIS - @RHF iter 3: -75.47888672820643 -1.42512e-02 8.89573e-04 ADIIS/DIIS - @RHF iter 4: -75.47913501569978 -2.48287e-04 8.73009e-05 DIIS - @RHF iter 5: -75.47913723272552 -2.21703e-06 1.11270e-05 DIIS - @RHF iter 6: -75.47913728344110 -5.07156e-08 2.05593e-06 DIIS - @RHF iter 7: -75.47913728546924 -2.02813e-09 2.94166e-07 DIIS - @RHF iter 8: -75.47913728551686 -4.76206e-11 4.46746e-08 DIIS - @RHF iter 9: -75.47913728551801 -1.15108e-12 5.47824e-09 DIIS - @RHF iter 10: -75.47913728551792 8.52651e-14 8.95038e-10 DIIS - @RHF iter 11: -75.47913728551801 -8.52651e-14 5.96401e-11 DIIS - @RHF iter 12: -75.47913728551801 0.00000e+00 8.83716e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490096 2A -1.561912 3A -0.978473 - 4A -0.599876 5A -0.534013 - - Virtual: - - 6A 0.228616 7A 0.275757 8A 1.055728 - 9A 1.091416 10A 1.135325 11A 1.220584 - 12A 1.319675 13A 1.545574 14A 1.560404 - 15A 2.045182 16A 2.048964 17A 2.286153 - 18A 3.339572 19A 3.455725 20A 3.457798 - 21A 3.813112 22A 3.833378 23A 4.812605 - 24A 5.409232 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47913728551801 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1268590683902122 - One-Electron Energy = -130.8832529612928965 - Two-Electron Energy = 41.2772566073846860 - Total Energy = -75.4791372855179930 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0006484 0.0000832 0.0007317 - Dipole Y : 0.0678353 0.5193078 0.5871431 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.5871436 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:51 2023 -Module time: - user time = 4.79 seconds = 0.08 minutes - system time = 0.32 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6500.18 seconds = 108.34 minutes - system time = 515.69 seconds = 8.59 minutes - total time = 2073 seconds = 34.55 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 22139 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:51 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.12685906839021 - SCF energy = -75.47913728551801 - One-electron energy = -130.88325296128309 - Two-electron energy = 41.27725660737487 - Reference energy = -75.47913728551801 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:51 2023 -Module time: - user time = 1.45 seconds = 0.02 minutes - system time = 0.17 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6502.70 seconds = 108.38 minutes - system time = 515.98 seconds = 8.60 minutes - total time = 2073 seconds = 34.55 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.126859068390212 - SCF energy (wfn) = -75.479137285518007 - Reference energy (file100) = -75.479137285518007 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1810119274698941 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.181011927469894 0.000e+00 0.000000 0.000000 0.000000 0.089185 - 1 -0.187829880538477 1.806e-02 0.002944 0.006537 0.006537 0.094452 - 2 -0.189893802704665 4.994e-03 0.003428 0.007393 0.007393 0.096668 - 3 -0.190029408665380 1.030e-03 0.003634 0.007851 0.007851 0.097015 - 4 -0.190024611229224 2.309e-04 0.003654 0.007868 0.007868 0.097061 - 5 -0.190026282379290 5.995e-05 0.003659 0.007876 0.007876 0.097064 - 6 -0.190026011316893 1.918e-05 0.003660 0.007875 0.007875 0.097063 - 7 -0.190025929146410 3.529e-06 0.003660 0.007875 0.007875 0.097063 - 8 -0.190025943849296 4.684e-07 0.003660 0.007875 0.007875 0.097063 - 9 -0.190025939402994 7.161e-08 0.003660 0.007875 0.007875 0.097063 - 10 -0.190025940508679 1.302e-08 0.003660 0.007875 0.007875 0.097063 - 11 -0.190025940628166 2.577e-09 0.003660 0.007875 0.007875 0.097063 - 12 -0.190025940688659 4.632e-10 0.003660 0.007875 0.007875 0.097063 - 13 -0.190025940685790 7.684e-11 0.003660 0.007875 0.007875 0.097063 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067464667 - 1 0 -0.0058161511 - 3 2 -0.0032962340 - 2 14 -0.0028192378 - 3 5 0.0025420410 - 4 3 -0.0022217382 - 1 5 -0.0018413308 - 2 17 0.0018044334 - 3 0 0.0017466121 - 3 7 0.0016868896 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438186595 - 3 3 2 2 -0.0371211431 - 3 4 2 3 -0.0281658007 - 4 3 3 2 -0.0281658007 - 2 2 6 6 -0.0259127940 - 2 2 5 5 -0.0226370009 - 2 4 6 3 -0.0186233040 - 4 2 3 6 -0.0186233040 - 3 3 9 9 -0.0182228427 - 2 3 6 2 -0.0177842992 - - SCF energy (wfn) = -75.479137285518007 - Reference energy (file100) = -75.479137285518007 - - Opposite-spin MP2 correlation energy = -0.133567170813348 - Same-spin MP2 correlation energy = -0.047444756656546 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.181011927469894 - * MP2 total energy = -75.660149212987903 - - Opposite-spin CCSD correlation energy = -0.145161634658794 - Same-spin CCSD correlation energy = -0.044864306026996 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.190025940685790 - * CCSD total energy = -75.669163226203793 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.126859068390212 - SCF energy (wfn) = -75.479137285518007 - Reference energy (file100) = -75.479137285518007 - CCSD energy (file100) = -0.190025940685790 - Total CCSD energy (file100) = -75.669163226203793 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001990503537093 - * CCSD(T) total energy = -75.671153729740894 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.46 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.00041823747591073504, 1.0147723549478593, - 0.5237754580577424, -0.0033188661245566312, -1.0146045311813028, 0.5167318946006422, - -0.0033188661245566312], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:52 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000418237476 15.994914619570 - H 1.014772354948 0.523775458058 -0.003318866125 1.007825032230 - H -1.014604531181 0.516731894601 -0.003318866125 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99272 B = 29.00721 C = 22.38187 [cm^-1] - Rotational constants: A = 2937747.94571 B = 869614.41167 C = 670991.54523 [MHz] - Nuclear repulsion = 14.148592862307407 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2965588347E-02. - Reciprocal condition number of the overlap matrix is 2.9964387838E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49063982881211 -7.54906e+01 0.00000e+00 - @RHF iter 1: -75.38421977968406 1.06420e-01 2.22320e-02 ADIIS/DIIS - @RHF iter 2: -75.45957218629269 -7.53524e-02 9.28014e-03 ADIIS/DIIS - @RHF iter 3: -75.47383529656540 -1.42631e-02 8.89601e-04 ADIIS/DIIS - @RHF iter 4: -75.47408391221219 -2.48616e-04 8.75744e-05 DIIS - @RHF iter 5: -75.47408614668942 -2.23448e-06 1.11167e-05 DIIS - @RHF iter 6: -75.47408619734126 -5.06518e-08 2.05439e-06 DIIS - @RHF iter 7: -75.47408619936809 -2.02682e-09 2.94955e-07 DIIS - @RHF iter 8: -75.47408619941596 -4.78764e-11 4.48978e-08 DIIS - @RHF iter 9: -75.47408619941721 -1.25056e-12 5.49560e-09 DIIS - @RHF iter 10: -75.47408619941719 2.84217e-14 8.96275e-10 DIIS - @RHF iter 11: -75.47408619941730 -1.13687e-13 5.97599e-11 DIIS - @RHF iter 12: -75.47408619941730 0.00000e+00 9.01621e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490015 2A -1.562281 3A -0.980318 - 4A -0.599457 5A -0.534161 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055498 - 9A 1.090889 10A 1.137139 11A 1.219697 - 12A 1.320469 13A 1.546543 14A 1.559884 - 15A 2.048665 16A 2.052991 17A 2.285669 - 18A 3.339134 19A 3.453107 20A 3.462685 - 21A 3.816166 22A 3.832306 23A 4.816636 - 24A 5.425851 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47408619941730 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1485928623074066 - One-Electron Energy = -130.9128910774838914 - Two-Electron Energy = 41.2902120157591881 - Total Energy = -75.4740861994172860 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0006889 0.0000832 -0.0006057 - Dipole Y : 0.0689484 0.5160160 0.5849644 - Dipole Z : -0.0004399 -0.0032918 -0.0037317 - Magnitude : 0.5849766 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:52 2023 -Module time: - user time = 4.75 seconds = 0.08 minutes - system time = 0.34 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6516.15 seconds = 108.60 minutes - system time = 517.34 seconds = 8.62 minutes - total time = 2074 seconds = 34.57 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39651 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:52 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14859286230741 - SCF energy = -75.47408619941730 - One-electron energy = -130.91289107747900 - Two-electron energy = 41.29021201575438 - Reference energy = -75.47408619941721 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:52 2023 -Module time: - user time = 1.40 seconds = 0.02 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6518.61 seconds = 108.64 minutes - system time = 517.65 seconds = 8.63 minutes - total time = 2074 seconds = 34.57 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148592862307407 - SCF energy (wfn) = -75.474086199417300 - Reference energy (file100) = -75.474086199417215 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809415039617724 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941503961772 0.000e+00 0.000000 0.000000 0.000000 0.089164 - 1 -0.187760510060704 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821254759386 4.990e-03 0.003429 0.007390 0.007390 0.096648 - 3 -0.189956680413665 1.029e-03 0.003635 0.007848 0.007848 0.096995 - 4 -0.189951855490468 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953512434032 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953243658985 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189953161493652 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189953176131335 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189953171727781 7.151e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189953172826418 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189953172945887 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189953173006274 4.624e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189953173003422 7.662e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067426166 - 1 0 -0.0058199428 - 3 2 -0.0033015341 - 2 14 -0.0028006830 - 3 5 0.0025472627 - 4 3 -0.0022300141 - 1 5 -0.0018482241 - 2 17 0.0018061614 - 3 0 0.0017523738 - 3 7 0.0016779164 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438090510 - 3 3 2 2 -0.0371721358 - 3 4 2 3 -0.0281858073 - 4 3 3 2 -0.0281858073 - 2 2 6 6 -0.0258828072 - 2 2 5 5 -0.0226439419 - 2 4 6 3 -0.0185460046 - 4 2 3 6 -0.0185460046 - 3 3 9 9 -0.0182044891 - 2 3 6 2 -0.0177283646 - - SCF energy (wfn) = -75.474086199417300 - Reference energy (file100) = -75.474086199417215 - - Opposite-spin MP2 correlation energy = -0.133509292449758 - Same-spin MP2 correlation energy = -0.047432211512014 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941503961772 - * MP2 total energy = -75.655027703378991 - - Opposite-spin CCSD correlation energy = -0.145095306667565 - Same-spin CCSD correlation energy = -0.044857866335858 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189953173003422 - * CCSD total energy = -75.664039372420632 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148592862307407 - SCF energy (wfn) = -75.474086199417300 - Reference energy (file100) = -75.474086199417215 - CCSD energy (file100) = -0.189953173003422 - Total CCSD energy (file100) = -75.664039372420632 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988134984440 - * CCSD(T) total energy = -75.666027507405076 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.45 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, -0.00041823747591073504, 1.0147723549478593, - 0.5167318946006422, 0.0033188661245566312, -1.0146045311813028, 0.5237754580577424, - 0.0033188661245566312], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:53 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 -0.000418237476 15.994914619570 - H 1.014772354948 0.516731894601 0.003318866125 1.007825032230 - H -1.014604531181 0.523775458058 0.003318866125 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99241 B = 29.00724 C = 22.38187 [cm^-1] - Rotational constants: A = 2937738.60176 B = 869615.23043 C = 670991.54523 [MHz] - Nuclear repulsion = 14.148584262580044 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2965670416E-02. - Reciprocal condition number of the overlap matrix is 2.9964577406E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49064354836928 -7.54906e+01 0.00000e+00 - @RHF iter 1: -75.38422382020261 1.06420e-01 2.22319e-02 ADIIS/DIIS - @RHF iter 2: -75.45957608013498 -7.53523e-02 9.28013e-03 ADIIS/DIIS - @RHF iter 3: -75.47383916155549 -1.42631e-02 8.89600e-04 ADIIS/DIIS - @RHF iter 4: -75.47408777655099 -2.48615e-04 8.75741e-05 DIIS - @RHF iter 5: -75.47409001100725 -2.23446e-06 1.11166e-05 DIIS - @RHF iter 6: -75.47409006165779 -5.06505e-08 2.05436e-06 DIIS - @RHF iter 7: -75.47409006368454 -2.02675e-09 2.94952e-07 DIIS - @RHF iter 8: -75.47409006373243 -4.78906e-11 4.48977e-08 DIIS - @RHF iter 9: -75.47409006373358 -1.15108e-12 5.49547e-09 DIIS - @RHF iter 10: -75.47409006373360 -1.42109e-14 8.96189e-10 DIIS - @RHF iter 11: -75.47409006373366 -5.68434e-14 5.95660e-11 DIIS - @RHF iter 12: -75.47409006373363 2.84217e-14 8.90241e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490015 2A -1.562281 3A -0.980318 - 4A -0.599457 5A -0.534161 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055498 - 9A 1.090890 10A 1.137139 11A 1.219699 - 12A 1.320466 13A 1.546543 14A 1.559884 - 15A 2.048665 16A 2.052990 17A 2.285669 - 18A 3.339139 19A 3.453108 20A 3.462682 - 21A 3.816165 22A 3.832306 23A 4.816647 - 24A 5.425825 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47409006373363 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1485842625800444 - One-Electron Energy = -130.9128827319413233 - Two-Electron Energy = 41.2902084056276522 - Total Energy = -75.4740900637336267 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0006490 0.0000832 0.0007322 - Dipole Y : 0.0689482 0.5160160 0.5849642 - Dipole Z : 0.0004399 0.0032918 0.0037317 - Magnitude : 0.5849765 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:54 2023 -Module time: - user time = 4.83 seconds = 0.08 minutes - system time = 0.35 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6532.47 seconds = 108.87 minutes - system time = 519.02 seconds = 8.65 minutes - total time = 2076 seconds = 34.60 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39651 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:54 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14858426258004 - SCF energy = -75.47409006373363 - One-electron energy = -130.91288273193200 - Two-electron energy = 41.29020840561834 - Reference energy = -75.47409006373363 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:54 2023 -Module time: - user time = 1.94 seconds = 0.03 minutes - system time = 0.24 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6535.49 seconds = 108.92 minutes - system time = 519.40 seconds = 8.66 minutes - total time = 2076 seconds = 34.60 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148584262580044 - SCF energy (wfn) = -75.474090063733627 - Reference energy (file100) = -75.474090063733627 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809415240726675 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941524072668 0.000e+00 0.000000 0.000000 0.000000 0.089164 - 1 -0.187760530310981 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821274528551 4.990e-03 0.003429 0.007390 0.007390 0.096648 - 3 -0.189956699983618 1.029e-03 0.003635 0.007848 0.007848 0.096995 - 4 -0.189951875060642 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953532003904 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953263227199 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189953181062397 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189953195700121 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189953191296579 7.151e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189953192395218 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189953192514684 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189953192575069 4.624e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189953192572218 7.662e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067426256 - 1 0 -0.0058199516 - 3 2 -0.0033015319 - 2 14 -0.0028007486 - 3 5 0.0025472859 - 4 3 -0.0022300060 - 1 5 -0.0018482753 - 2 17 0.0018061967 - 3 0 0.0017523742 - 3 7 0.0016779221 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438090544 - 3 3 2 2 -0.0371722599 - 3 4 2 3 -0.0281858895 - 4 3 3 2 -0.0281858895 - 2 2 6 6 -0.0258830362 - 2 2 5 5 -0.0226437458 - 2 4 6 3 -0.0185463573 - 4 2 3 6 -0.0185463573 - 3 3 9 9 -0.0182045104 - 2 3 6 2 -0.0177288738 - - SCF energy (wfn) = -75.474090063733627 - Reference energy (file100) = -75.474090063733627 - - Opposite-spin MP2 correlation energy = -0.133509307268713 - Same-spin MP2 correlation energy = -0.047432216803955 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941524072668 - * MP2 total energy = -75.655031587806292 - - Opposite-spin CCSD correlation energy = -0.145095321631297 - Same-spin CCSD correlation energy = -0.044857870940921 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189953192572218 - * CCSD total energy = -75.664043256305845 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148584262580044 - SCF energy (wfn) = -75.474090063733627 - Reference energy (file100) = -75.474090063733627 - CCSD energy (file100) = -0.189953192572218 - Total CCSD energy (file100) = -75.664043256305845 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988134807451 - * CCSD(T) total energy = -75.666031391113293 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.59 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0182941366764096, 0.5237754580577424, - 0.0, -1.018126312909853, 0.5167318946006422, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:55 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 - H 1.018294136676 0.523775458058 0.000000000000 1.007825032230 - H -1.018126312910 0.516731894601 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99669 B = 28.80691 C = 22.26263 [cm^-1] - Rotational constants: A = 2937866.97924 B = 863609.32701 C = 667416.84556 [MHz] - Nuclear repulsion = 14.111486635547850 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.3046963438E-02. - Reciprocal condition number of the overlap matrix is 3.0180292341E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49596907326708 -7.54960e+01 0.00000e+00 - @RHF iter 1: -75.39274763091706 1.03221e-01 2.21813e-02 ADIIS/DIIS - @RHF iter 2: -75.46778649351474 -7.50389e-02 9.27038e-03 ADIIS/DIIS - @RHF iter 3: -75.48203459106468 -1.42481e-02 8.88895e-04 ADIIS/DIIS - @RHF iter 4: -75.48228276271622 -2.48172e-04 8.75188e-05 DIIS - @RHF iter 5: -75.48228499202094 -2.22930e-06 1.11109e-05 DIIS - @RHF iter 6: -75.48228504241045 -5.03895e-08 2.03908e-06 DIIS - @RHF iter 7: -75.48228504439086 -1.98041e-09 2.91483e-07 DIIS - @RHF iter 8: -75.48228504443749 -4.66258e-11 4.46277e-08 DIIS - @RHF iter 9: -75.48228504443868 -1.19371e-12 5.47318e-09 DIIS - @RHF iter 10: -75.48228504443868 0.00000e+00 8.93279e-10 DIIS - @RHF iter 11: -75.48228504443867 1.42109e-14 6.01444e-11 DIIS - @RHF iter 12: -75.48228504443867 0.00000e+00 8.95857e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490020 2A -1.560584 3A -0.979373 - 4A -0.598785 5A -0.533835 - - Virtual: - - 6A 0.228733 7A 0.275616 8A 1.056496 - 9A 1.091947 10A 1.137587 11A 1.215772 - 12A 1.319022 13A 1.546679 14A 1.558413 - 15A 2.047965 16A 2.051814 17A 2.282155 - 18A 3.335540 19A 3.449766 20A 3.461188 - 21A 3.814960 22A 3.828710 23A 4.804847 - 24A 5.409896 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.48228504443867 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1114866355478501 - One-Electron Energy = -130.8623473694128734 - Two-Electron Energy = 41.2685756894263633 - Total Energy = -75.4822850444386688 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0006824 0.0000832 -0.0005991 - Dipole Y : 0.0683165 0.5160160 0.5843325 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.5843328 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:55 2023 -Module time: - user time = 4.93 seconds = 0.08 minutes - system time = 0.38 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6549.64 seconds = 109.16 minutes - system time = 520.85 seconds = 8.68 minutes - total time = 2077 seconds = 34.62 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 22139 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:55 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.11148663554785 - SCF energy = -75.48228504443867 - One-electron energy = -130.86234736940801 - Two-electron energy = 41.26857568942155 - Reference energy = -75.48228504443861 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:55 2023 -Module time: - user time = 1.65 seconds = 0.03 minutes - system time = 0.21 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6552.42 seconds = 109.21 minutes - system time = 521.18 seconds = 8.69 minutes - total time = 2077 seconds = 34.62 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.111486635547850 - SCF energy (wfn) = -75.482285044438669 - Reference energy (file100) = -75.482285044438612 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1810674948719233 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.181067494871923 0.000e+00 0.000000 0.000000 0.000000 0.089207 - 1 -0.187884260179697 1.806e-02 0.002941 0.006530 0.006530 0.094473 - 2 -0.189949827777833 4.998e-03 0.003426 0.007385 0.007385 0.096691 - 3 -0.190085498517601 1.031e-03 0.003631 0.007842 0.007842 0.097038 - 4 -0.190080733580544 2.308e-04 0.003651 0.007859 0.007859 0.097084 - 5 -0.190082409533728 5.990e-05 0.003657 0.007868 0.007868 0.097087 - 6 -0.190082137975233 1.921e-05 0.003658 0.007867 0.007867 0.097086 - 7 -0.190082055919640 3.541e-06 0.003658 0.007866 0.007866 0.097086 - 8 -0.190082070722362 4.703e-07 0.003658 0.007866 0.007866 0.097086 - 9 -0.190082066274719 7.187e-08 0.003658 0.007866 0.007866 0.097086 - 10 -0.190082067385453 1.308e-08 0.003658 0.007866 0.007866 0.097086 - 11 -0.190082067505141 2.587e-09 0.003658 0.007866 0.007866 0.097086 - 12 -0.190082067565720 4.645e-10 0.003658 0.007866 0.007866 0.097086 - 13 -0.190082067562830 7.713e-11 0.003658 0.007866 0.007866 0.097086 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067378454 - 1 0 -0.0058237817 - 3 2 -0.0032730572 - 2 14 -0.0028125000 - 3 5 0.0025509257 - 4 3 -0.0022181545 - 1 5 -0.0018656983 - 2 17 0.0018049874 - 3 0 0.0017327333 - 3 7 0.0016825740 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438557799 - 3 3 2 2 -0.0372128102 - 3 4 2 3 -0.0282204732 - 4 3 3 2 -0.0282204732 - 2 2 6 6 -0.0259036929 - 2 2 5 5 -0.0227026361 - 2 4 6 3 -0.0186251395 - 4 2 3 6 -0.0186251395 - 3 3 9 9 -0.0181571151 - 2 3 6 2 -0.0177989209 - - SCF energy (wfn) = -75.482285044438669 - Reference energy (file100) = -75.482285044438612 - - Opposite-spin MP2 correlation energy = -0.133608791605597 - Same-spin MP2 correlation energy = -0.047458703266326 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.181067494871923 - * MP2 total energy = -75.663352539310537 - - Opposite-spin CCSD correlation energy = -0.145208528733156 - Same-spin CCSD correlation energy = -0.044873538829674 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.190082067562830 - * CCSD total energy = -75.672367112001439 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.111486635547850 - SCF energy (wfn) = -75.482285044438669 - Reference energy (file100) = -75.482285044438612 - CCSD energy (file100) = -0.190082067562830 - Total CCSD energy (file100) = -75.672367112001439 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001990553256767 - * CCSD(T) total energy = -75.674357665258214 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.51 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0112505732193091, 0.5167318946006422, - 0.0, -1.0110827494527526, 0.5237754580577424, 0.0], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:56 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: Cs - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 - H 1.011250573219 0.516731894601 0.000000000000 1.007825032230 - H -1.011082749453 0.523775458058 0.000000000000 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99642 B = 29.20965 C = 22.50239 [cm^-1] - Rotational constants: A = 2937858.62633 B = 875683.18336 C = 674604.74345 [MHz] - Nuclear repulsion = 14.185995441280330 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2883986298E-02. - Reciprocal condition number of the overlap matrix is 2.9748400650E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.48518981763715 -7.54852e+01 0.00000e+00 - @RHF iter 1: -75.37556297710979 1.09627e-01 2.22831e-02 ADIIS/DIIS - @RHF iter 2: -75.45123190744908 -7.56689e-02 9.28999e-03 ADIIS/DIIS - @RHF iter 3: -75.46551027493528 -1.42784e-02 8.90313e-04 ADIIS/DIIS - @RHF iter 4: -75.46575934079320 -2.49066e-04 8.76359e-05 DIIS - @RHF iter 5: -75.46576158087387 -2.24008e-06 1.11234e-05 DIIS - @RHF iter 6: -75.46576163179799 -5.09241e-08 2.06939e-06 DIIS - @RHF iter 7: -75.46576163387097 -2.07298e-09 2.98294e-07 DIIS - @RHF iter 8: -75.46576163392010 -4.91269e-11 4.51480e-08 DIIS - @RHF iter 9: -75.46576163392120 -1.10845e-12 5.51619e-09 DIIS - @RHF iter 10: -75.46576163392136 -1.56319e-13 8.98726e-10 DIIS - @RHF iter 11: -75.46576163392135 1.42109e-14 5.92069e-11 DIIS - @RHF iter 12: -75.46576163392137 -2.84217e-14 8.95849e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490017 2A -1.563986 3A -0.981268 - 4A -0.600129 5A -0.534489 - - Virtual: - - 6A 0.228830 7A 0.275755 8A 1.054492 - 9A 1.089827 10A 1.136691 11A 1.223631 - 12A 1.321928 13A 1.546420 14A 1.561359 - 15A 2.049388 16A 2.054191 17A 2.289185 - 18A 3.342727 19A 3.456442 20A 3.464171 - 21A 3.817387 22A 3.835852 23A 4.828597 - 24A 5.442108 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.46576163392137 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1859954412803297 - One-Electron Energy = -130.9637374316836542 - Two-Electron Energy = 41.3119803564819605 - Total Energy = -75.4657616339213746 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0006554 0.0000832 0.0007386 - Dipole Y : 0.0695944 0.5160160 0.5856104 - Dipole Z : 0.0000000 0.0000000 0.0000000 - Magnitude : 0.5856108 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:57 2023 -Module time: - user time = 4.83 seconds = 0.08 minutes - system time = 0.38 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6565.99 seconds = 109.43 minutes - system time = 522.60 seconds = 8.71 minutes - total time = 2079 seconds = 34.65 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 22139 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:57 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.18599544128033 - SCF energy = -75.46576163392137 - One-electron energy = -130.96373743167470 - Two-electron energy = 41.31198035647299 - Reference energy = -75.46576163392139 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:57 2023 -Module time: - user time = 1.70 seconds = 0.03 minutes - system time = 0.21 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6568.76 seconds = 109.48 minutes - system time = 522.93 seconds = 8.72 minutes - total time = 2079 seconds = 34.65 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.185995441280330 - SCF energy (wfn) = -75.465761633921375 - Reference energy (file100) = -75.465761633921389 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1808148500554620 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180814850055462 0.000e+00 0.000000 0.000000 0.000000 0.089120 - 1 -0.187636048037611 1.804e-02 0.002948 0.006539 0.006539 0.094393 - 2 -0.189691986290359 4.981e-03 0.003433 0.007396 0.007396 0.096605 - 3 -0.189827170057810 1.028e-03 0.003639 0.007853 0.007853 0.096951 - 4 -0.189822285258023 2.305e-04 0.003659 0.007870 0.007870 0.096997 - 5 -0.189823923219850 5.996e-05 0.003664 0.007878 0.007878 0.097000 - 6 -0.189823657276648 1.914e-05 0.003665 0.007877 0.007877 0.096999 - 7 -0.189823575006226 3.502e-06 0.003665 0.007877 0.007877 0.096999 - 8 -0.189823589477715 4.640e-07 0.003665 0.007877 0.007877 0.096999 - 9 -0.189823585117818 7.115e-08 0.003665 0.007877 0.007877 0.096999 - 10 -0.189823586204550 1.296e-08 0.003665 0.007877 0.007877 0.096999 - 11 -0.189823586323799 2.565e-09 0.003665 0.007877 0.007877 0.096999 - 12 -0.189823586383991 4.605e-10 0.003665 0.007877 0.007877 0.096999 - 13 -0.189823586381175 7.613e-11 0.003665 0.007877 0.007877 0.096999 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067474093 - 1 0 -0.0058161753 - 3 2 -0.0033296609 - 2 14 -0.0027889233 - 3 5 0.0025440383 - 4 3 -0.0022419528 - 1 5 -0.0018307650 - 2 17 0.0018072330 - 3 0 0.0017721138 - 3 7 0.0016730705 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0437624520 - 3 3 2 2 -0.0371303681 - 3 4 2 3 -0.0281508695 - 4 3 3 2 -0.0281508695 - 2 2 6 6 -0.0258609504 - 2 2 5 5 -0.0225839326 - 2 4 6 3 -0.0184669359 - 4 2 3 6 -0.0184669359 - 3 3 9 9 -0.0182512872 - 2 3 6 2 -0.0176576377 - - SCF energy (wfn) = -75.465761633921375 - Reference energy (file100) = -75.465761633921389 - - Opposite-spin MP2 correlation energy = -0.133409284402704 - Same-spin MP2 correlation energy = -0.047405565652758 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180814850055462 - * MP2 total energy = -75.646576483976844 - - Opposite-spin CCSD correlation energy = -0.144981542588209 - Same-spin CCSD correlation energy = -0.044842043792966 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189823586381175 - * CCSD total energy = -75.655585220302569 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.185995441280330 - SCF energy (wfn) = -75.465761633921375 - Reference energy (file100) = -75.465761633921389 - CCSD energy (file100) = -0.189823586381175 - Total CCSD energy (file100) = -75.655585220302569 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001985714256856 - * CCSD(T) total energy = -75.657570934559416 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.53 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [0.0004076630529166099, -0.06556142256273442, 0.0, 1.0114534888233027, 0.5202536763291923, - 0.00352178172855016, -1.0179233973058595, 0.5202536763291923, -0.003521781728550162], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:58 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O 0.000407663053 -0.065561422563 0.000000000000 15.994914619570 - H 1.011453488823 0.520253676329 0.003521781729 1.007825032230 - H -1.017923397306 0.520253676329 -0.003521781729 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99647 B = 29.00690 C = 22.38188 [cm^-1] - Rotational constants: A = 2937860.28384 B = 869605.09832 C = 670991.86061 [MHz] - Nuclear repulsion = 14.148694200812486 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2964639950E-02. - Reciprocal condition number of the overlap matrix is 2.9962196533E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49059692971267 -7.54906e+01 0.00000e+00 - @RHF iter 1: -75.38417296841222 1.06424e-01 2.22322e-02 ADIIS/DIIS - @RHF iter 2: -75.45952707155941 -7.53541e-02 9.28025e-03 ADIIS/DIIS - @RHF iter 3: -75.47379051197400 -1.42634e-02 8.89612e-04 ADIIS/DIIS - @RHF iter 4: -75.47403913508323 -2.48623e-04 8.75774e-05 DIIS - @RHF iter 5: -75.47404136980215 -2.23472e-06 1.11180e-05 DIIS - @RHF iter 6: -75.47404142046922 -5.06671e-08 2.05471e-06 DIIS - @RHF iter 7: -75.47404142249695 -2.02773e-09 2.94992e-07 DIIS - @RHF iter 8: -75.47404142254487 -4.79190e-11 4.48980e-08 DIIS - @RHF iter 9: -75.47404142254608 -1.20792e-12 5.49709e-09 DIIS - @RHF iter 10: -75.47404142254611 -2.84217e-14 8.97269e-10 DIIS - @RHF iter 11: -75.47404142254605 5.68434e-14 6.19311e-11 DIIS - @RHF iter 12: -75.47404142254604 1.42109e-14 1.00917e-11 DIIS - @RHF iter 13: -75.47404142254605 -1.42109e-14 2.47683e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490018 2A -1.562285 3A -0.980319 - 4A -0.599457 5A -0.534162 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055489 - 9A 1.090885 10A 1.137142 11A 1.219673 - 12A 1.320493 13A 1.546550 14A 1.559885 - 15A 2.048674 16A 2.053003 17A 2.285671 - 18A 3.339084 19A 3.453097 20A 3.462727 - 21A 3.816178 22A 3.832299 23A 4.816504 - 24A 5.426149 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47404142254605 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1486942008124856 - One-Electron Energy = -130.9129907981914585 - Two-Electron Energy = 41.2902551748329216 - Total Energy = -75.4740414225460512 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0007697 -0.0032086 -0.0024390 - Dipole Y : 0.0689560 0.5160160 0.5849720 - Dipole Z : 0.0000042 -0.0000000 0.0000042 - Magnitude : 0.5849770 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:58 2023 -Module time: - user time = 4.87 seconds = 0.08 minutes - system time = 0.44 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6582.72 seconds = 109.71 minutes - system time = 524.38 seconds = 8.74 minutes - total time = 2080 seconds = 34.67 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39411 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:58 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14869420081249 - SCF energy = -75.47404142254605 - One-electron energy = -130.91299079816133 - Two-electron energy = 41.29025517480278 - Reference energy = -75.47404142254607 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:35:58 2023 -Module time: - user time = 1.74 seconds = 0.03 minutes - system time = 0.22 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6585.54 seconds = 109.76 minutes - system time = 524.72 seconds = 8.75 minutes - total time = 2080 seconds = 34.67 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148694200812486 - SCF energy (wfn) = -75.474041422546051 - Reference energy (file100) = -75.474041422546065 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809412638527937 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941263852794 0.000e+00 0.000000 0.000000 0.000000 0.089163 - 1 -0.187760268532373 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821018191500 4.990e-03 0.003430 0.007391 0.007391 0.096648 - 3 -0.189956446083000 1.029e-03 0.003635 0.007848 0.007848 0.096994 - 4 -0.189951621152880 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953278097594 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953009341784 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189952927170406 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189952941807619 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189952937403933 7.151e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189952938502543 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189952938622044 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189952938682449 4.626e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189952938679599 7.665e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067425134 - 1 0 -0.0058198428 - 3 2 -0.0033015591 - 2 14 -0.0027999347 - 3 5 0.0025469993 - 4 3 -0.0022301074 - 1 5 -0.0018476433 - 2 17 0.0018057608 - 3 0 0.0017523697 - 3 7 0.0016778508 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438090104 - 3 3 2 2 -0.0371707329 - 3 4 2 3 -0.0281848749 - 4 3 3 2 -0.0281848749 - 2 2 6 6 -0.0258801987 - 2 2 5 5 -0.0226461719 - 2 4 6 3 -0.0185419826 - 4 2 3 6 -0.0185419826 - 3 3 9 9 -0.0182042433 - 2 3 6 2 -0.0177225676 - - SCF energy (wfn) = -75.474041422546051 - Reference energy (file100) = -75.474041422546065 - - Opposite-spin MP2 correlation energy = -0.133509114553366 - Same-spin MP2 correlation energy = -0.047432149299428 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941263852794 - * MP2 total energy = -75.654982686398853 - - Opposite-spin CCSD correlation energy = -0.145095125760025 - Same-spin CCSD correlation energy = -0.044857812919574 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189952938679599 - * CCSD total energy = -75.663994361225662 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148694200812486 - SCF energy (wfn) = -75.474041422546051 - Reference energy (file100) = -75.474041422546065 - CCSD energy (file100) = -0.189952938679599 - Total CCSD energy (file100) = -75.663994361225662 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988136616693 - * CCSD(T) total energy = -75.665982497842350 - - - Psi4 stopped on: Friday, 13 October 2023 01:35PM - Psi4 wall time for execution: 0:00:01.54 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-0.00042881189890486013, -0.06556142256273442, 0.0, 1.018091221072416, 0.5202536763291923, - -0.00352178172855016, -1.011285665056746, 0.5202536763291923, 0.003521781728550162], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:35:59 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000428811899 -0.065561422563 0.000000000000 15.994914619570 - H 1.018091221072 0.520253676329 -0.003521781729 1.007825032230 - H -1.011285665057 0.520253676329 0.003521781729 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99664 B = 29.00685 C = 22.38186 [cm^-1] - Rotational constants: A = 2937865.36755 B = 869603.59350 C = 670991.22986 [MHz] - Nuclear repulsion = 14.148702982220440 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2964518989E-02. - Reciprocal condition number of the overlap matrix is 2.9961918372E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49059126700428 -7.54906e+01 0.00000e+00 - @RHF iter 1: -75.38416723798416 1.06424e-01 2.22322e-02 ADIIS/DIIS - @RHF iter 2: -75.45952155465338 -7.53543e-02 9.28026e-03 ADIIS/DIIS - @RHF iter 3: -75.47378504422836 -1.42635e-02 8.89613e-04 ADIIS/DIIS - @RHF iter 4: -75.47403366842879 -2.48624e-04 8.75778e-05 DIIS - @RHF iter 5: -75.47403590318065 -2.23475e-06 1.11182e-05 DIIS - @RHF iter 6: -75.47403595385026 -5.06696e-08 2.05476e-06 DIIS - @RHF iter 7: -75.47403595587815 -2.02789e-09 2.94998e-07 DIIS - @RHF iter 8: -75.47403595592607 -4.79190e-11 4.48980e-08 DIIS - @RHF iter 9: -75.47403595592729 -1.22213e-12 5.49733e-09 DIIS - @RHF iter 10: -75.47403595592729 0.00000e+00 8.97429e-10 DIIS - @RHF iter 11: -75.47403595592726 2.84217e-14 6.22758e-11 DIIS - @RHF iter 12: -75.47403595592728 -1.42109e-14 1.02357e-11 DIIS - @RHF iter 13: -75.47403595592722 5.68434e-14 2.52173e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490018 2A -1.562286 3A -0.980319 - 4A -0.599457 5A -0.534162 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055487 - 9A 1.090885 10A 1.137142 11A 1.219669 - 12A 1.320497 13A 1.546550 14A 1.559885 - 15A 2.048674 16A 2.053004 17A 2.285672 - 18A 3.339076 19A 3.453097 20A 3.462732 - 21A 3.816179 22A 3.832299 23A 4.816482 - 24A 5.426191 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47403595592722 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1487029822204402 - One-Electron Energy = -130.9129965635820554 - Two-Electron Energy = 41.2902576254343927 - Total Energy = -75.4740359559272207 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0008096 0.0033751 0.0025655 - Dipole Y : 0.0689563 0.5160160 0.5849722 - Dipole Z : 0.0000044 0.0000000 0.0000044 - Magnitude : 0.5849779 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:00 2023 -Module time: - user time = 4.93 seconds = 0.08 minutes - system time = 0.39 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6599.55 seconds = 109.99 minutes - system time = 526.15 seconds = 8.77 minutes - total time = 2082 seconds = 34.70 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39411 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:00 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14870298222044 - SCF energy = -75.47403595592722 - One-electron energy = -130.91299656355085 - Two-electron energy = 41.29025762540311 - Reference energy = -75.47403595592729 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:00 2023 -Module time: - user time = 1.42 seconds = 0.02 minutes - system time = 0.17 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6602.07 seconds = 110.03 minutes - system time = 526.45 seconds = 8.77 minutes - total time = 2082 seconds = 34.70 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148702982220440 - SCF energy (wfn) = -75.474035955927221 - Reference energy (file100) = -75.474035955927292 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809412495761031 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941249576103 0.000e+00 0.000000 0.000000 0.000000 0.089163 - 1 -0.187760253666959 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821005235239 4.990e-03 0.003430 0.007391 0.007391 0.096648 - 3 -0.189956433550717 1.029e-03 0.003635 0.007848 0.007848 0.096994 - 4 -0.189951608628997 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953265578840 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189952996825333 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189952914652976 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189952929290136 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189952924886414 7.151e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189952925985021 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189952926104528 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189952926164936 4.626e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189952926162086 7.665e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067424981 - 1 0 -0.0058198253 - 3 2 -0.0033015613 - 2 14 -0.0027998204 - 3 5 0.0025469550 - 4 3 -0.0022301195 - 1 5 -0.0018475471 - 2 17 0.0018056956 - 3 0 0.0017523671 - 3 7 0.0016778433 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438090072 - 3 3 2 2 -0.0371704884 - 3 4 2 3 -0.0281847172 - 4 3 3 2 -0.0281847172 - 2 2 6 6 -0.0258797882 - 2 2 5 5 -0.0226465296 - 2 4 6 3 -0.0185413603 - 4 2 3 6 -0.0185413603 - 3 3 9 9 -0.0182042101 - 2 3 6 2 -0.0177216511 - - SCF energy (wfn) = -75.474035955927221 - Reference energy (file100) = -75.474035955927292 - - Opposite-spin MP2 correlation energy = -0.133509105971749 - Same-spin MP2 correlation energy = -0.047432143604354 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941249576103 - * MP2 total energy = -75.654977205503400 - - Opposite-spin CCSD correlation energy = -0.145095119641210 - Same-spin CCSD correlation energy = -0.044857806520875 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189952926162086 - * CCSD total energy = -75.663988882089384 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148702982220440 - SCF energy (wfn) = -75.474035955927221 - Reference energy (file100) = -75.474035955927292 - CCSD energy (file100) = -0.189952926162086 - Total CCSD energy (file100) = -75.663988882089384 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988137704304 - * CCSD(T) total energy = -75.665977019793687 - - - Psi4 stopped on: Friday, 13 October 2023 01:36PM - Psi4 wall time for execution: 0:00:01.50 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.0651431850868237, 0.0, 1.0147723549478593, 0.5169348102046356, - 0.00352178172855016, -1.0146045311813028, 0.5169348102046356, -0.003521781728550162], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:01 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065143185087 0.000000000000 15.994914619570 - H 1.014772354948 0.516934810205 0.003521781729 1.007825032230 - H -1.014604531181 0.516934810205 -0.003521781729 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 99.25723 B = 29.00738 C = 22.44728 [cm^-1] - Rotational constants: A = 2975656.81157 B = 869619.22587 C = 672952.56511 [MHz] - Nuclear repulsion = 14.170371908434378 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2873292206E-02. - Reciprocal condition number of the overlap matrix is 2.9747361565E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.48699992160581 -7.54870e+01 0.00000e+00 - @RHF iter 1: -75.37896007957099 1.08040e-01 2.22610e-02 ADIIS/DIIS - @RHF iter 2: -75.45448601076548 -7.55259e-02 9.28655e-03 ADIIS/DIIS - @RHF iter 3: -75.46876105221824 -1.42750e-02 8.89617e-04 ADIIS/DIIS - @RHF iter 4: -75.46900999363417 -2.48941e-04 8.78510e-05 DIIS - @RHF iter 5: -75.46901224566149 -2.25203e-06 1.11049e-05 DIIS - @RHF iter 6: -75.46901229623229 -5.05708e-08 2.05221e-06 DIIS - @RHF iter 7: -75.46901229825670 -2.02441e-09 2.95725e-07 DIIS - @RHF iter 8: -75.46901229830495 -4.82459e-11 4.51224e-08 DIIS - @RHF iter 9: -75.46901229830617 -1.22213e-12 5.51148e-09 DIIS - @RHF iter 10: -75.46901229830628 -1.13687e-13 8.96763e-10 DIIS - @RHF iter 11: -75.46901229830627 1.42109e-14 5.85634e-11 DIIS - @RHF iter 12: -75.46901229830621 5.68434e-14 8.35984e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.489936 2A -1.562646 3A -0.982173 - 4A -0.599035 5A -0.534310 - - Virtual: - - 6A 0.228948 7A 0.275615 8A 1.055273 - 9A 1.090364 10A 1.138952 11A 1.218815 - 12A 1.321266 13A 1.547496 14A 1.559361 - 15A 2.052193 16A 2.057046 17A 2.285176 - 18A 3.338677 19A 3.450449 20A 3.467588 - 21A 3.819234 22A 3.831197 23A 4.820801 - 24A 5.442485 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.46901229830621 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1703719084343778 - One-Electron Energy = -130.9425688915698345 - Two-Electron Energy = 41.3031846848292474 - Total Energy = -75.4690122983062111 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000199 0.0000832 0.0000633 - Dipole Y : 0.0700595 0.5127241 0.5827837 - Dipole Z : -0.0000001 -0.0000000 -0.0000001 - Magnitude : 0.5827837 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:01 2023 -Module time: - user time = 4.88 seconds = 0.08 minutes - system time = 0.37 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6615.91 seconds = 110.27 minutes - system time = 527.91 seconds = 8.80 minutes - total time = 2083 seconds = 34.72 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39411 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:01 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.17037190843438 - SCF energy = -75.46901229830621 - One-electron energy = -130.94256889153715 - Two-electron energy = 41.30318468479662 - Reference energy = -75.46901229830615 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:02 2023 -Module time: - user time = 1.45 seconds = 0.02 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6618.43 seconds = 110.31 minutes - system time = 528.24 seconds = 8.80 minutes - total time = 2084 seconds = 34.73 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.170371908434378 - SCF energy (wfn) = -75.469012298306211 - Reference energy (file100) = -75.469012298306154 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1808713727331710 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180871372733171 0.000e+00 0.000000 0.000000 0.000000 0.089142 - 1 -0.187691388176773 1.804e-02 0.002945 0.006532 0.006532 0.094414 - 2 -0.189748953823881 4.985e-03 0.003431 0.007388 0.007388 0.096628 - 3 -0.189884200305798 1.029e-03 0.003636 0.007845 0.007845 0.096974 - 4 -0.189879348262726 2.304e-04 0.003656 0.007862 0.007862 0.097021 - 5 -0.189880991061213 5.990e-05 0.003661 0.007870 0.007870 0.097024 - 6 -0.189880724608725 1.917e-05 0.003663 0.007869 0.007869 0.097022 - 7 -0.189880642453096 3.513e-06 0.003663 0.007869 0.007869 0.097022 - 8 -0.189880657024851 4.659e-07 0.003663 0.007869 0.007869 0.097022 - 9 -0.189880652663908 7.141e-08 0.003663 0.007868 0.007868 0.097022 - 10 -0.189880653755611 1.302e-08 0.003663 0.007868 0.007868 0.097022 - 11 -0.189880653875041 2.575e-09 0.003663 0.007868 0.007868 0.097022 - 12 -0.189880653935309 4.617e-10 0.003663 0.007868 0.007868 0.097022 - 13 -0.189880653932474 7.639e-11 0.003663 0.007868 0.007868 0.097022 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067387751 - 1 0 -0.0058237781 - 3 2 -0.0033068259 - 2 14 0.0027824405 - 3 5 0.0025524486 - 4 3 -0.0022383173 - 1 5 -0.0018556209 - 2 17 0.0018080416 - 3 0 0.0017578387 - 3 7 0.0016689423 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0437995053 - 3 3 2 2 -0.0372241866 - 3 4 2 3 -0.0282064628 - 4 3 3 2 -0.0282064628 - 2 2 6 6 -0.0258521675 - 2 2 5 5 -0.0226491890 - 2 4 6 3 -0.0184690340 - 4 2 3 6 -0.0184690340 - 3 3 9 9 -0.0181854431 - 2 3 6 2 -0.0176740228 - - SCF energy (wfn) = -75.469012298306211 - Reference energy (file100) = -75.469012298306154 - - Opposite-spin MP2 correlation energy = -0.133451583638408 - Same-spin MP2 correlation energy = -0.047419789094763 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180871372733171 - * MP2 total energy = -75.649883671039319 - - Opposite-spin CCSD correlation energy = -0.145029129323535 - Same-spin CCSD correlation energy = -0.044851524608939 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189880653932474 - * CCSD total energy = -75.658892952238631 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.170371908434378 - SCF energy (wfn) = -75.469012298306211 - Reference energy (file100) = -75.469012298306154 - CCSD energy (file100) = -0.189880653932474 - Total CCSD energy (file100) = -75.658892952238631 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001985776466103 - * CCSD(T) total energy = -75.660878728704731 - - - Psi4 stopped on: Friday, 13 October 2023 01:36PM - Psi4 wall time for execution: 0:00:01.48 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06597966003864515, 0.0, 1.0147723549478593, 0.523572542453749, - -0.00352178172855016, -1.0146045311813028, 0.523572542453749, 0.003521781728550162], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:02 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065979660039 0.000000000000 15.994914619570 - H 1.014772354948 0.523572542454 -0.003521781729 1.007825032230 - H -1.014604531181 0.523572542454 0.003521781729 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 96.75646 B = 29.00738 C = 22.31684 [cm^-1] - Rotational constants: A = 2900685.69183 B = 869619.22577 C = 669041.92119 [MHz] - Nuclear repulsion = 14.126816876752283 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.3058382872E-02. - Reciprocal condition number of the overlap matrix is 3.0182624106E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49427841225597 -7.54943e+01 0.00000e+00 - @RHF iter 1: -75.38947629503728 1.04802e-01 2.22028e-02 ADIIS/DIIS - @RHF iter 2: -75.46465459683812 -7.51783e-02 9.27369e-03 ADIIS/DIIS - @RHF iter 3: -75.47890564115791 -1.42510e-02 8.89568e-04 ADIIS/DIIS - @RHF iter 4: -75.47915392542832 -2.48284e-04 8.72996e-05 DIIS - @RHF iter 5: -75.47915614235025 -2.21692e-06 1.11265e-05 DIIS - @RHF iter 6: -75.47915619305917 -5.07089e-08 2.05579e-06 DIIS - @RHF iter 7: -75.47915619508699 -2.02782e-09 2.94150e-07 DIIS - @RHF iter 8: -75.47915619513455 -4.75637e-11 4.46745e-08 DIIS - @RHF iter 9: -75.47915619513564 -1.09424e-12 5.47759e-09 DIIS - @RHF iter 10: -75.47915619513563 1.42109e-14 8.94605e-10 DIIS - @RHF iter 11: -75.47915619513574 -1.13687e-13 5.86661e-11 DIIS - @RHF iter 12: -75.47915619513572 2.84217e-14 8.21578e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490095 2A -1.561910 3A -0.978473 - 4A -0.599876 5A -0.534013 - - Virtual: - - 6A 0.228616 7A 0.275757 8A 1.055731 - 9A 1.091418 10A 1.135324 11A 1.220594 - 12A 1.319664 13A 1.545571 14A 1.560403 - 15A 2.045179 16A 2.048958 17A 2.286152 - 18A 3.339595 19A 3.455729 20A 3.457779 - 21A 3.813108 22A 3.833380 23A 4.812663 - 24A 5.409104 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47915619513572 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1268168767522830 - One-Electron Energy = -130.8832119254992676 - Two-Electron Energy = 41.2772388536112658 - Total Energy = -75.4791561951357153 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000200 0.0000832 0.0000632 - Dipole Y : 0.0678354 0.5193078 0.5871432 - Dipole Z : 0.0000001 0.0000000 0.0000001 - Magnitude : 0.5871432 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:03 2023 -Module time: - user time = 4.79 seconds = 0.08 minutes - system time = 0.38 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6631.91 seconds = 110.53 minutes - system time = 529.68 seconds = 8.83 minutes - total time = 2085 seconds = 34.75 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39411 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:03 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.12681687675228 - SCF energy = -75.47915619513572 - One-electron energy = -130.88321192546468 - Two-electron energy = 41.27723885357669 - Reference energy = -75.47915619513570 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:03 2023 -Module time: - user time = 1.41 seconds = 0.02 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6634.37 seconds = 110.57 minutes - system time = 530.00 seconds = 8.83 minutes - total time = 2085 seconds = 34.75 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.126816876752283 - SCF energy (wfn) = -75.479156195135715 - Reference energy (file100) = -75.479156195135701 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1810120267789903 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.181012026778990 0.000e+00 0.000000 0.000000 0.000000 0.089185 - 1 -0.187829980488188 1.806e-02 0.002943 0.006537 0.006537 0.094452 - 2 -0.189893900278033 4.994e-03 0.003428 0.007393 0.007393 0.096668 - 3 -0.190029505260321 1.030e-03 0.003634 0.007851 0.007851 0.097015 - 4 -0.190024707825770 2.309e-04 0.003654 0.007868 0.007868 0.097061 - 5 -0.190026378974413 5.995e-05 0.003659 0.007876 0.007876 0.097064 - 6 -0.190026107903788 1.918e-05 0.003660 0.007875 0.007875 0.097063 - 7 -0.190026025735937 3.529e-06 0.003660 0.007875 0.007875 0.097063 - 8 -0.190026040439019 4.684e-07 0.003660 0.007875 0.007875 0.097063 - 9 -0.190026035992779 7.160e-08 0.003660 0.007875 0.007875 0.097063 - 10 -0.190026037098475 1.301e-08 0.003660 0.007875 0.007875 0.097063 - 11 -0.190026037217948 2.576e-09 0.003660 0.007875 0.007875 0.097063 - 12 -0.190026037278433 4.631e-10 0.003660 0.007875 0.007875 0.097063 - 13 -0.190026037275564 7.683e-11 0.003660 0.007875 0.007875 0.097063 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067465112 - 1 0 -0.0058161946 - 3 2 -0.0032962258 - 2 14 -0.0028195956 - 3 5 0.0025421580 - 4 3 -0.0022216984 - 1 5 -0.0018415869 - 2 17 -0.0018046114 - 3 0 0.0017466142 - 3 7 0.0016869174 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438186766 - 3 3 2 2 -0.0371217903 - 3 4 2 3 -0.0281662326 - 4 3 3 2 -0.0281662326 - 2 2 6 6 -0.0259139434 - 2 2 5 5 -0.0226360157 - 2 4 6 3 -0.0186250903 - 4 2 3 6 -0.0186250903 - 3 3 9 9 -0.0182229459 - 2 3 6 2 -0.0177869035 - - SCF energy (wfn) = -75.479156195135715 - Reference energy (file100) = -75.479156195135701 - - Opposite-spin MP2 correlation energy = -0.133567243945047 - Same-spin MP2 correlation energy = -0.047444782833943 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.181012026778990 - * MP2 total energy = -75.660168221914688 - - Opposite-spin CCSD correlation energy = -0.145161708480857 - Same-spin CCSD correlation energy = -0.044864328794706 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.190026037275564 - * CCSD total energy = -75.669182232411259 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.126816876752283 - SCF energy (wfn) = -75.479156195135715 - Reference energy (file100) = -75.479156195135701 - CCSD energy (file100) = -0.190026037275564 - Total CCSD energy (file100) = -75.669182232411259 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001990502680433 - * CCSD(T) total energy = -75.671172735091702 - - - Psi4 stopped on: Friday, 13 October 2023 01:36PM - Psi4 wall time for execution: 0:00:01.47 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.00041823747591073504, 1.0147723549478593, - 0.5202536763291923, 0.00020291560399352893, -1.0146045311813028, 0.5202536763291923, - -0.006840647853106794], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:04 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000418237476 15.994914619570 - H 1.014772354948 0.520253676329 0.000202915604 1.007825032230 - H -1.014604531181 0.520253676329 -0.006840647853 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99089 B = 29.00738 C = 22.38187 [cm^-1] - Rotational constants: A = 2937692.97843 B = 869619.22826 C = 670991.54523 [MHz] - Nuclear repulsion = 14.148542272887280 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2966071148E-02. - Reciprocal condition number of the overlap matrix is 2.9965503050E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49066170969421 -7.54907e+01 0.00000e+00 - @RHF iter 1: -75.38424354868259 1.06418e-01 2.22319e-02 ADIIS/DIIS - @RHF iter 2: -75.45959509244021 -7.53515e-02 9.28008e-03 ADIIS/DIIS - @RHF iter 3: -75.47385803298482 -1.42629e-02 8.89595e-04 ADIIS/DIIS - @RHF iter 4: -75.47410664480010 -2.48612e-04 8.75729e-05 DIIS - @RHF iter 5: -75.47410887915366 -2.23435e-06 1.11160e-05 DIIS - @RHF iter 6: -75.47410892979759 -5.06439e-08 2.05422e-06 DIIS - @RHF iter 7: -75.47410893182402 -2.02643e-09 2.94936e-07 DIIS - @RHF iter 8: -75.47410893187194 -4.79190e-11 4.48976e-08 DIIS - @RHF iter 9: -75.47410893187308 -1.13687e-12 5.49483e-09 DIIS - @RHF iter 10: -75.47410893187313 -5.68434e-14 8.95761e-10 DIIS - @RHF iter 11: -75.47410893187308 5.68434e-14 5.86118e-11 DIIS - @RHF iter 12: -75.47410893187315 -7.10543e-14 8.28771e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490014 2A -1.562280 3A -0.980318 - 4A -0.599457 5A -0.534161 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055502 - 9A 1.090891 10A 1.137138 11A 1.219709 - 12A 1.320456 13A 1.546540 14A 1.559884 - 15A 2.048661 16A 2.052985 17A 2.285668 - 18A 3.339161 19A 3.453111 20A 3.462664 - 21A 3.816161 22A 3.832309 23A 4.816704 - 24A 5.425698 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47410893187315 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1485422728872798 - One-Electron Energy = -130.9128419832175609 - Two-Electron Energy = 41.2901907784571236 - Total Energy = -75.4741089318731611 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000157 0.0000832 0.0000675 - Dipole Y : 0.0689483 0.5160160 0.5849643 - Dipole Z : -0.0004399 -0.0032918 -0.0037318 - Magnitude : 0.5849762 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:04 2023 -Module time: - user time = 4.80 seconds = 0.08 minutes - system time = 0.33 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6647.93 seconds = 110.80 minutes - system time = 531.33 seconds = 8.86 minutes - total time = 2086 seconds = 34.77 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39647 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:04 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14854227288728 - SCF energy = -75.47410893187315 - One-electron energy = -130.91284198318385 - Two-electron energy = 41.29019077842350 - Reference energy = -75.47410893187308 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:05 2023 -Module time: - user time = 1.36 seconds = 0.02 minutes - system time = 0.18 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6650.48 seconds = 110.84 minutes - system time = 531.64 seconds = 8.86 minutes - total time = 2087 seconds = 34.78 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148542272887280 - SCF energy (wfn) = -75.474108931873147 - Reference energy (file100) = -75.474108931873076 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809416222686745 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941622268674 0.000e+00 0.000000 0.000000 0.000000 0.089164 - 1 -0.187760629187520 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821371055976 4.990e-03 0.003429 0.007390 0.007390 0.096648 - 3 -0.189956795538353 1.029e-03 0.003635 0.007848 0.007848 0.096995 - 4 -0.189951970616461 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953627558247 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953358773444 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189953276611238 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189953291249158 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189953286845676 7.150e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189953287944327 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189953288063779 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189953288124156 4.624e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189953288121304 7.661e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067426696 - 1 0 -0.0058199948 - 3 2 -0.0033015216 - 2 14 0.0028010690 - 3 5 0.0025473995 - 4 3 -0.0022299665 - 1 5 -0.0018485252 - 2 17 0.0018063690 - 3 0 0.0017523764 - 3 7 0.0016779496 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438090712 - 3 3 2 2 -0.0371728659 - 3 4 2 3 -0.0281862913 - 4 3 3 2 -0.0281862913 - 2 2 6 6 -0.0258841548 - 2 2 5 5 -0.0226427879 - 2 4 6 3 -0.0185480798 - 4 2 3 6 -0.0185480798 - 3 3 9 9 -0.0182046146 - 2 3 6 2 -0.0177313603 - - SCF energy (wfn) = -75.474108931873147 - Reference energy (file100) = -75.474108931873076 - - Opposite-spin MP2 correlation energy = -0.133509379625609 - Same-spin MP2 correlation energy = -0.047432242643065 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941622268674 - * MP2 total energy = -75.655050554141752 - - Opposite-spin CCSD correlation energy = -0.145095394695123 - Same-spin CCSD correlation energy = -0.044857893426181 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189953288121304 - * CCSD total energy = -75.664062219994378 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148542272887280 - SCF energy (wfn) = -75.474108931873147 - Reference energy (file100) = -75.474108931873076 - CCSD energy (file100) = -0.189953288121304 - Total CCSD energy (file100) = -75.664062219994378 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988133943282 - * CCSD(T) total energy = -75.666050353937663 - - - Psi4 stopped on: Friday, 13 October 2023 01:36PM - Psi4 wall time for execution: 0:00:01.44 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, -0.00041823747591073504, 1.0147723549478593, - 0.5202536763291923, -0.00020291560399352893, -1.0146045311813028, 0.5202536763291923, - 0.006840647853106794], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:05 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 -0.000418237476 15.994914619570 - H 1.014772354948 0.520253676329 -0.000202915604 1.007825032230 - H -1.014604531181 0.520253676329 0.006840647853 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99089 B = 29.00738 C = 22.38187 [cm^-1] - Rotational constants: A = 2937692.97843 B = 869619.22826 C = 670991.54523 [MHz] - Nuclear repulsion = 14.148542272887280 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2966071148E-02. - Reciprocal condition number of the overlap matrix is 2.9965503050E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49066170969419 -7.54907e+01 0.00000e+00 - @RHF iter 1: -75.38424354868256 1.06418e-01 2.22319e-02 ADIIS/DIIS - @RHF iter 2: -75.45959509244020 -7.53515e-02 9.28008e-03 ADIIS/DIIS - @RHF iter 3: -75.47385803298485 -1.42629e-02 8.89595e-04 ADIIS/DIIS - @RHF iter 4: -75.47410664480006 -2.48612e-04 8.75729e-05 DIIS - @RHF iter 5: -75.47410887915366 -2.23435e-06 1.11160e-05 DIIS - @RHF iter 6: -75.47410892979761 -5.06439e-08 2.05422e-06 DIIS - @RHF iter 7: -75.47410893182403 -2.02643e-09 2.94936e-07 DIIS - @RHF iter 8: -75.47410893187194 -4.79048e-11 4.48976e-08 DIIS - @RHF iter 9: -75.47410893187312 -1.17950e-12 5.49483e-09 DIIS - @RHF iter 10: -75.47410893187320 -8.52651e-14 8.95761e-10 DIIS - @RHF iter 11: -75.47410893187310 9.94760e-14 5.86115e-11 DIIS - @RHF iter 12: -75.47410893187310 0.00000e+00 8.28832e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490014 2A -1.562280 3A -0.980318 - 4A -0.599457 5A -0.534161 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055502 - 9A 1.090891 10A 1.137138 11A 1.219709 - 12A 1.320456 13A 1.546540 14A 1.559884 - 15A 2.048661 16A 2.052985 17A 2.285668 - 18A 3.339161 19A 3.453111 20A 3.462664 - 21A 3.816161 22A 3.832309 23A 4.816704 - 24A 5.425698 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47410893187310 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1485422728872798 - One-Electron Energy = -130.9128419832175894 - Two-Electron Energy = 41.2901907784571947 - Total Energy = -75.4741089318731042 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000157 0.0000832 0.0000675 - Dipole Y : 0.0689483 0.5160160 0.5849643 - Dipole Z : 0.0004399 0.0032918 0.0037318 - Magnitude : 0.5849762 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:06 2023 -Module time: - user time = 4.90 seconds = 0.08 minutes - system time = 0.36 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6663.90 seconds = 111.06 minutes - system time = 533.02 seconds = 8.88 minutes - total time = 2088 seconds = 34.80 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39647 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:06 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14854227288728 - SCF energy = -75.47410893187310 - One-electron energy = -130.91284198318397 - Two-electron energy = 41.29019077842361 - Reference energy = -75.47410893187308 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:06 2023 -Module time: - user time = 1.66 seconds = 0.03 minutes - system time = 0.24 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6666.69 seconds = 111.11 minutes - system time = 533.38 seconds = 8.89 minutes - total time = 2088 seconds = 34.80 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148542272887280 - SCF energy (wfn) = -75.474108931873104 - Reference energy (file100) = -75.474108931873076 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809416222686744 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941622268674 0.000e+00 0.000000 0.000000 0.000000 0.089164 - 1 -0.187760629187520 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821371055976 4.990e-03 0.003429 0.007390 0.007390 0.096648 - 3 -0.189956795538353 1.029e-03 0.003635 0.007848 0.007848 0.096995 - 4 -0.189951970616460 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953627558247 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953358773444 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189953276611237 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189953291249158 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189953286845676 7.150e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189953287944327 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189953288063779 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189953288124156 4.624e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189953288121304 7.661e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067426696 - 1 0 -0.0058199948 - 3 2 -0.0033015216 - 2 14 -0.0028010690 - 3 5 0.0025473995 - 4 3 -0.0022299665 - 1 5 -0.0018485252 - 2 17 -0.0018063690 - 3 0 0.0017523764 - 3 7 0.0016779496 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438090712 - 3 3 2 2 -0.0371728659 - 3 4 2 3 -0.0281862913 - 4 3 3 2 -0.0281862913 - 2 2 6 6 -0.0258841548 - 2 2 5 5 -0.0226427879 - 2 4 6 3 -0.0185480798 - 4 2 3 6 -0.0185480798 - 3 3 9 9 -0.0182046146 - 2 3 6 2 -0.0177313603 - - SCF energy (wfn) = -75.474108931873104 - Reference energy (file100) = -75.474108931873076 - - Opposite-spin MP2 correlation energy = -0.133509379625609 - Same-spin MP2 correlation energy = -0.047432242643065 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941622268674 - * MP2 total energy = -75.655050554141752 - - Opposite-spin CCSD correlation energy = -0.145095394695123 - Same-spin CCSD correlation energy = -0.044857893426181 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189953288121304 - * CCSD total energy = -75.664062219994378 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148542272887280 - SCF energy (wfn) = -75.474108931873104 - Reference energy (file100) = -75.474108931873076 - CCSD energy (file100) = -0.189953288121304 - Total CCSD energy (file100) = -75.664062219994378 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988133943282 - * CCSD(T) total energy = -75.666050353937663 - - - Psi4 stopped on: Friday, 13 October 2023 01:36PM - Psi4 wall time for execution: 0:00:01.58 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0182941366764096, 0.5202536763291923, - 0.00352178172855016, -1.018126312909853, 0.5202536763291923, -0.003521781728550162], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:07 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 - H 1.018294136676 0.520253676329 0.003521781729 1.007825032230 - H -1.018126312910 0.520253676329 -0.003521781729 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99488 B = 28.80706 C = 22.26263 [cm^-1] - Rotational constants: A = 2937812.55752 B = 863614.02978 C = 667416.84556 [MHz] - Nuclear repulsion = 14.111436708966639 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.3047442324E-02. - Reciprocal condition number of the overlap matrix is 3.0181399532E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49599056452746 -7.54960e+01 0.00000e+00 - @RHF iter 1: -75.39277100311480 1.03220e-01 2.21812e-02 ADIIS/DIIS - @RHF iter 2: -75.46780901171813 -7.50380e-02 9.27032e-03 ADIIS/DIIS - @RHF iter 3: -75.48205694077458 -1.42479e-02 8.88889e-04 ADIIS/DIIS - @RHF iter 4: -75.48230510860803 -2.48168e-04 8.75173e-05 DIIS - @RHF iter 5: -75.48230733778820 -2.22918e-06 1.11102e-05 DIIS - @RHF iter 6: -75.48230738816974 -5.03815e-08 2.03891e-06 DIIS - @RHF iter 7: -75.48230739014964 -1.97990e-09 2.91461e-07 DIIS - @RHF iter 8: -75.48230739019621 -4.65690e-11 4.46274e-08 DIIS - @RHF iter 9: -75.48230739019739 -1.17950e-12 5.47241e-09 DIIS - @RHF iter 10: -75.48230739019749 -9.94760e-14 8.92766e-10 DIIS - @RHF iter 11: -75.48230739019742 7.10543e-14 5.89679e-11 DIIS - @RHF iter 12: -75.48230739019738 4.26326e-14 8.22457e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490019 2A -1.560582 3A -0.979373 - 4A -0.598785 5A -0.533835 - - Virtual: - - 6A 0.228733 7A 0.275616 8A 1.056501 - 9A 1.091949 10A 1.137586 11A 1.215783 - 12A 1.319010 13A 1.546676 14A 1.558413 - 15A 2.047961 16A 2.051808 17A 2.282154 - 18A 3.335566 19A 3.449771 20A 3.461167 - 21A 3.814954 22A 3.828714 23A 4.804913 - 24A 5.409747 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.48230739019738 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1114367089666395 - One-Electron Energy = -130.8622987391867127 - Two-Electron Energy = 41.2685546400227068 - Total Energy = -75.4823073901973771 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000199 0.0000832 0.0000634 - Dipole Y : 0.0683164 0.5160160 0.5843324 - Dipole Z : -0.0000001 -0.0000000 -0.0000001 - Magnitude : 0.5843324 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:07 2023 -Module time: - user time = 4.92 seconds = 0.08 minutes - system time = 0.41 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6681.16 seconds = 111.35 minutes - system time = 534.90 seconds = 8.91 minutes - total time = 2089 seconds = 34.82 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39411 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:07 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.11143670896664 - SCF energy = -75.48230739019738 - One-electron energy = -130.86229873915264 - Two-electron energy = 41.26855463998862 - Reference energy = -75.48230739019738 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:08 2023 -Module time: - user time = 1.53 seconds = 0.03 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6683.81 seconds = 111.40 minutes - system time = 535.21 seconds = 8.92 minutes - total time = 2090 seconds = 34.83 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.111436708966639 - SCF energy (wfn) = -75.482307390197377 - Reference energy (file100) = -75.482307390197377 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1810676119770890 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.181067611977089 0.000e+00 0.000000 0.000000 0.000000 0.089207 - 1 -0.187884378127844 1.806e-02 0.002941 0.006530 0.006530 0.094473 - 2 -0.189949942928006 4.998e-03 0.003426 0.007385 0.007385 0.096691 - 3 -0.190085612503159 1.031e-03 0.003631 0.007842 0.007842 0.097038 - 4 -0.190080847568892 2.308e-04 0.003651 0.007859 0.007859 0.097084 - 5 -0.190082523520289 5.989e-05 0.003656 0.007867 0.007867 0.097087 - 6 -0.190082251952035 1.921e-05 0.003658 0.007867 0.007867 0.097086 - 7 -0.190082169899577 3.541e-06 0.003658 0.007866 0.007866 0.097086 - 8 -0.190082184702530 4.703e-07 0.003658 0.007866 0.007866 0.097086 - 9 -0.190082180254960 7.187e-08 0.003658 0.007866 0.007866 0.097086 - 10 -0.190082181365707 1.308e-08 0.003658 0.007866 0.007866 0.097086 - 11 -0.190082181485378 2.587e-09 0.003658 0.007866 0.007866 0.097086 - 12 -0.190082181545948 4.644e-10 0.003658 0.007866 0.007866 0.097086 - 13 -0.190082181543057 7.711e-11 0.003658 0.007866 0.007866 0.097086 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 -0.0067378980 - 1 0 -0.0058238337 - 3 2 -0.0032730475 - 2 14 0.0028128795 - 3 5 0.0025510565 - 4 3 -0.0022181073 - 1 5 -0.0018659979 - 2 17 0.0018051930 - 3 0 0.0017327358 - 3 7 0.0016826064 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438558010 - 3 3 2 2 -0.0372135544 - 3 4 2 3 -0.0282209665 - 4 3 3 2 -0.0282209665 - 2 2 6 6 -0.0259049780 - 2 2 5 5 -0.0227015870 - 2 4 6 3 -0.0186271346 - 4 2 3 6 -0.0186271346 - 3 3 9 9 -0.0181572402 - 2 3 6 2 -0.0178018367 - - SCF energy (wfn) = -75.482307390197377 - Reference energy (file100) = -75.482307390197377 - - Opposite-spin MP2 correlation energy = -0.133608877936911 - Same-spin MP2 correlation energy = -0.047458734040178 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.181067611977089 - * MP2 total energy = -75.663375002174462 - - Opposite-spin CCSD correlation energy = -0.145208615941521 - Same-spin CCSD correlation energy = -0.044873565601536 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.190082181543057 - * CCSD total energy = -75.672389571740439 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.111436708966639 - SCF energy (wfn) = -75.482307390197377 - Reference energy (file100) = -75.482307390197377 - CCSD energy (file100) = -0.190082181543057 - Total CCSD energy (file100) = -75.672389571740439 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001990552231836 - * CCSD(T) total energy = -75.674380123972270 - - - Psi4 stopped on: Friday, 13 October 2023 01:36PM - Psi4 wall time for execution: 0:00:01.54 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0112505732193091, 0.5202536763291923, - -0.00352178172855016, -1.0110827494527526, 0.5202536763291923, 0.003521781728550162], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:08 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 - H 1.011250573219 0.520253676329 -0.003521781729 1.007825032230 - H -1.011082749453 0.520253676329 0.003521781729 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99488 B = 29.20978 C = 22.50239 [cm^-1] - Rotational constants: A = 2937812.55815 B = 875687.27636 C = 674604.74345 [MHz] - Nuclear repulsion = 14.185952910693791 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2884390129E-02. - Reciprocal condition number of the overlap matrix is 2.9749332592E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.48520830078016 -7.54852e+01 0.00000e+00 - @RHF iter 1: -75.37558303278325 1.09625e-01 2.22830e-02 ADIIS/DIIS - @RHF iter 2: -75.45125123983144 -7.56682e-02 9.28995e-03 ADIIS/DIIS - @RHF iter 3: -75.46552946546691 -1.42782e-02 8.90308e-04 ADIIS/DIIS - @RHF iter 4: -75.46577852813466 -2.49063e-04 8.76347e-05 DIIS - @RHF iter 5: -75.46578076811366 -2.23998e-06 1.11228e-05 DIIS - @RHF iter 6: -75.46578081903137 -5.09177e-08 2.06926e-06 DIIS - @RHF iter 7: -75.46578082110393 -2.07257e-09 2.98279e-07 DIIS - @RHF iter 8: -75.46578082115307 -4.91411e-11 4.51480e-08 DIIS - @RHF iter 9: -75.46578082115434 -1.26477e-12 5.51555e-09 DIIS - @RHF iter 10: -75.46578082115431 2.84217e-14 8.98299e-10 DIIS - @RHF iter 11: -75.46578082115428 2.84217e-14 5.82759e-11 DIIS - @RHF iter 12: -75.46578082115431 -2.84217e-14 8.35114e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490016 2A -1.563985 3A -0.981268 - 4A -0.600129 5A -0.534488 - - Virtual: - - 6A 0.228830 7A 0.275755 8A 1.054496 - 9A 1.089829 10A 1.136690 11A 1.223641 - 12A 1.321917 13A 1.546417 14A 1.561358 - 15A 2.049384 16A 2.054186 17A 2.289184 - 18A 3.342748 19A 3.456446 20A 3.464153 - 21A 3.817382 22A 3.835855 23A 4.828655 - 24A 5.441979 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.46578082115431 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1859529106937909 - One-Electron Energy = -130.9636963113492811 - Two-Electron Energy = 41.3119625795011700 - Total Energy = -75.4657808211543255 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0000201 0.0000832 0.0000632 - Dipole Y : 0.0695945 0.5160160 0.5856105 - Dipole Z : 0.0000001 0.0000000 0.0000001 - Magnitude : 0.5856105 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:09 2023 -Module time: - user time = 4.95 seconds = 0.08 minutes - system time = 0.39 seconds = 0.01 minutes - total time = 1 seconds = 0.02 minutes -Total time: - user time = 6697.97 seconds = 111.63 minutes - system time = 536.66 seconds = 8.94 minutes - total time = 2091 seconds = 34.85 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39411 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:09 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.18595291069379 - SCF energy = -75.46578082115431 - One-electron energy = -130.96369631131637 - Two-electron energy = 41.31196257946831 - Reference energy = -75.46578082115427 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:09 2023 -Module time: - user time = 1.47 seconds = 0.02 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6700.56 seconds = 111.68 minutes - system time = 536.98 seconds = 8.95 minutes - total time = 2091 seconds = 34.85 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.185952910693791 - SCF energy (wfn) = -75.465780821154311 - Reference energy (file100) = -75.465780821154269 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1808149492027492 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180814949202749 0.000e+00 0.000000 0.000000 0.000000 0.089120 - 1 -0.187636147846187 1.804e-02 0.002948 0.006539 0.006539 0.094393 - 2 -0.189692083723614 4.981e-03 0.003433 0.007396 0.007396 0.096605 - 3 -0.189827266512650 1.028e-03 0.003639 0.007853 0.007853 0.096951 - 4 -0.189822381712710 2.305e-04 0.003659 0.007870 0.007870 0.096997 - 5 -0.189824019673073 5.996e-05 0.003664 0.007878 0.007878 0.097000 - 6 -0.189823753721780 1.914e-05 0.003665 0.007877 0.007877 0.096999 - 7 -0.189823671453945 3.502e-06 0.003665 0.007877 0.007877 0.096999 - 8 -0.189823685925636 4.640e-07 0.003665 0.007877 0.007877 0.096999 - 9 -0.189823681565798 7.114e-08 0.003665 0.007877 0.007877 0.096999 - 10 -0.189823682652542 1.296e-08 0.003665 0.007877 0.007877 0.096999 - 11 -0.189823682771777 2.565e-09 0.003665 0.007877 0.007877 0.096999 - 12 -0.189823682831961 4.604e-10 0.003665 0.007877 0.007877 0.096999 - 13 -0.189823682829144 7.612e-11 0.003665 0.007877 0.007877 0.096999 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067474536 - 1 0 -0.0058162186 - 3 2 -0.0033296483 - 2 14 -0.0027892492 - 3 5 0.0025441580 - 4 3 -0.0022419131 - 1 5 -0.0018310170 - 2 17 -0.0018074068 - 3 0 0.0017721160 - 3 7 0.0016730988 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0437624681 - 3 3 2 2 -0.0371309630 - 3 4 2 3 -0.0281512639 - 4 3 3 2 -0.0281512639 - 2 2 6 6 -0.0258621231 - 2 2 5 5 -0.0225828896 - 2 4 6 3 -0.0184687283 - 4 2 3 6 -0.0184687283 - 3 3 9 9 -0.0182513917 - 2 3 6 2 -0.0176601943 - - SCF energy (wfn) = -75.465780821154311 - Reference energy (file100) = -75.465780821154269 - - Opposite-spin MP2 correlation energy = -0.133409357426103 - Same-spin MP2 correlation energy = -0.047405591776646 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180814949202749 - * MP2 total energy = -75.646595770357024 - - Opposite-spin CCSD correlation energy = -0.144981616296409 - Same-spin CCSD correlation energy = -0.044842066532735 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189823682829144 - * CCSD total energy = -75.655604503983412 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.185952910693791 - SCF energy (wfn) = -75.465780821154311 - Reference energy (file100) = -75.465780821154269 - CCSD energy (file100) = -0.189823682829144 - Total CCSD energy (file100) = -75.655604503983412 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001985713379297 - * CCSD(T) total energy = -75.657590217362710 - - - Psi4 stopped on: Friday, 13 October 2023 01:36PM - Psi4 wall time for execution: 0:00:01.49 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0147723549478593, 0.5237754580577424, - 0.00352178172855016, -1.0146045311813028, 0.5167318946006422, -0.003521781728550162], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:10 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 - H 1.014772354948 0.523775458058 0.003521781729 1.007825032230 - H -1.014604531181 0.516731894601 -0.003521781729 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99671 B = 29.00687 C = 22.38187 [cm^-1] - Rotational constants: A = 2937867.49994 B = 869603.93637 C = 670991.54523 [MHz] - Nuclear repulsion = 14.148597668401369 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2965434643E-02. - Reciprocal condition number of the overlap matrix is 2.9964068578E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49063757610604 -7.54906e+01 0.00000e+00 - @RHF iter 1: -75.38421792160378 1.06420e-01 2.22320e-02 ADIIS/DIIS - @RHF iter 2: -75.45957033580834 -7.53524e-02 9.28014e-03 ADIIS/DIIS - @RHF iter 3: -75.47383345806472 -1.42631e-02 8.89599e-04 ADIIS/DIIS - @RHF iter 4: -75.47408207398318 -2.48616e-04 8.75752e-05 DIIS - @RHF iter 5: -75.47408430850692 -2.23452e-06 1.11167e-05 DIIS - @RHF iter 6: -75.47408435915817 -5.06513e-08 2.05436e-06 DIIS - @RHF iter 7: -75.47408436118499 -2.02682e-09 2.94952e-07 DIIS - @RHF iter 8: -75.47408436123284 -4.78479e-11 4.48980e-08 DIIS - @RHF iter 9: -75.47408436123408 -1.23634e-12 5.49562e-09 DIIS - @RHF iter 10: -75.47408436123403 4.26326e-14 8.96275e-10 DIIS - @RHF iter 11: -75.47408436123413 -9.94760e-14 5.97614e-11 DIIS - @RHF iter 12: -75.47408436123399 1.42109e-13 9.01557e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490015 2A -1.562280 3A -0.980323 - 4A -0.599455 5A -0.534161 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055499 - 9A 1.090889 10A 1.137146 11A 1.219687 - 12A 1.320469 13A 1.546546 14A 1.559880 - 15A 2.048675 16A 2.053002 17A 2.285662 - 18A 3.339127 19A 3.453093 20A 3.462698 - 21A 3.816174 22A 3.832296 23A 4.816628 - 24A 5.425876 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47408436123399 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1485976684013686 - One-Electron Energy = -130.9128977598179233 - Two-Electron Energy = 41.2902157301825739 - Total Energy = -75.4740843612339916 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : -0.0006889 0.0000832 -0.0006057 - Dipole Y : 0.0689523 0.5160160 0.5849682 - Dipole Z : -0.0000024 -0.0000000 -0.0000024 - Magnitude : 0.5849686 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:10 2023 -Module time: - user time = 4.83 seconds = 0.08 minutes - system time = 0.32 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6714.19 seconds = 111.90 minutes - system time = 538.31 seconds = 8.97 minutes - total time = 2092 seconds = 34.87 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39947 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:11 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14859766840137 - SCF energy = -75.47408436123399 - One-electron energy = -130.91289775981346 - Two-electron energy = 41.29021573017799 - Reference energy = -75.47408436123411 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:11 2023 -Module time: - user time = 1.40 seconds = 0.02 minutes - system time = 0.19 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6716.67 seconds = 111.94 minutes - system time = 538.61 seconds = 8.98 minutes - total time = 2093 seconds = 34.88 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148597668401369 - SCF energy (wfn) = -75.474084361233992 - Reference energy (file100) = -75.474084361234105 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809414988762648 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941498876265 0.000e+00 0.000000 0.000000 0.000000 0.089164 - 1 -0.187760504417087 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821247337074 4.990e-03 0.003429 0.007390 0.007390 0.096648 - 3 -0.189956672842017 1.029e-03 0.003635 0.007848 0.007848 0.096995 - 4 -0.189951847935732 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953504867048 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953236094492 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189953153929365 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189953168567126 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189953164163632 7.151e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189953165262268 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189953165381737 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189953165442124 4.624e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189953165439272 7.662e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067425960 - 1 0 -0.0058199615 - 3 2 -0.0033015019 - 2 14 -0.0028006444 - 3 5 0.0025472851 - 4 3 -0.0022300199 - 1 5 -0.0018482769 - 2 17 0.0018061650 - 3 0 0.0017523575 - 3 7 0.0016778960 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438091014 - 3 3 2 2 -0.0371723709 - 3 4 2 3 -0.0281859320 - 4 3 3 2 -0.0281859320 - 2 2 6 6 -0.0258827461 - 2 2 5 5 -0.0226440657 - 2 4 6 3 -0.0185458935 - 4 2 3 6 -0.0185458935 - 3 3 9 9 -0.0182043475 - 2 3 6 2 -0.0177283080 - - SCF energy (wfn) = -75.474084361233992 - Reference energy (file100) = -75.474084361234105 - - Opposite-spin MP2 correlation energy = -0.133509281113934 - Same-spin MP2 correlation energy = -0.047432217762331 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941498876265 - * MP2 total energy = -75.655025860110371 - - Opposite-spin CCSD correlation energy = -0.145095292192650 - Same-spin CCSD correlation energy = -0.044857873246622 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189953165439272 - * CCSD total energy = -75.664037526673383 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148597668401369 - SCF energy (wfn) = -75.474084361233992 - Reference energy (file100) = -75.474084361234105 - CCSD energy (file100) = -0.189953165439272 - Total CCSD energy (file100) = -75.664037526673383 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988131645654 - * CCSD(T) total energy = -75.666025658319029 - - - Psi4 stopped on: Friday, 13 October 2023 01:36PM - Psi4 wall time for execution: 0:00:01.51 - - - ----------------------------------------------------------------------- - Psi4: An Open-Source Ab Initio Electronic Structure Package - Psi4 1.8.1 release - - Git: Rev {} zzzzzzz - - - D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, - M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, - A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, - R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, - J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, - B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, - K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, - F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, - J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 - - Additional Code Authors - E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, - J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, - P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, - M. F. Herbst, and D. L. Poole - - Previous Authors, Complete List of Code Contributors, - and Citations for Specific Modules - https://github.com/psi4/psi4/blob/master/codemeta.json - https://github.com/psi4/psi4/graphs/contributors - http://psicode.org/psi4manual/master/introduction.html#citing-psifour - - ----------------------------------------------------------------------- - - - Psi4 started on: Friday, 13 October 2023 01:01PM - - Process ID: 23918 - Host: beboplogin2 - PSIDATADIR: /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4 - Memory: 3.8 GiB - Threads: 12 - - ==> Input QCSchema <== - --------------------------------------------------------------------------- -{'driver': 'energy', - 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, - 'id': None, - 'keywords': {'CCTRANSORT__WFN': 'CCSD_T', - 'E_CONVERGENCE': 1e-10, - 'PARENT_SYMMETRY': 'C1', - 'SCF__D_CONVERGENCE': 1e-11, - 'SCF__E_CONVERGENCE': 1e-11, - 'SCF__INTS_TOLERANCE': 1e-12, - 'function_kwargs': {'write_orbitals': False}}, - 'model': {'basis': 'cc-pvdz', 'method': 'ccsd(t)'}, - 'molecule': {'atom_labels': ['', '', ''], - 'atomic_numbers': [8, 1, 1], - 'extras': {}, - 'fix_com': True, - 'fix_orientation': True, - 'fix_symmetry': 'c1', - 'fragment_charges': [0.0], - 'fragment_multiplicities': [1], - 'fragments': [[0, 1, 2]], - 'geometry': [-1.0574422994125143e-05, -0.06556142256273442, 0.0, 1.0147723549478593, 0.5167318946006422, - -0.00352178172855016, -1.0146045311813028, 0.5237754580577424, 0.003521781728550162], - 'mass_numbers': [16, 1, 1], - 'masses': [15.99491461957, 1.00782503223, 1.00782503223], - 'molecular_charge': 0.0, - 'molecular_multiplicity': 1, - 'name': 'H2O', - 'provenance': {'creator': 'QCElemental', - 'routine': 'qcelemental.molparse.from_string', - 'version': '0.26.0'}, - 'real': [True, True, True], - 'schema_name': 'qcschema_molecule', - 'schema_version': 2, - 'symbols': ['O', 'H', 'H'], - 'validated': True}, - 'protocols': {'stdout': True}, - 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': '0.26.0'}, - 'schema_name': 'qcschema_input', - 'schema_version': 1} --------------------------------------------------------------------------- - -Scratch directory: /tmp/ - => Libint2 <= - - Primary basis highest AM E, G, H: 5, 4, 3 - Auxiliary basis highest AM E, G, H: 6, 5, 4 - Onebody basis highest AM E, G, H: 6, 5, 4 - Solid Harmonics ordering: gaussian - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:12 2023 - - => Loading Basis Set <= - - Name: CC-PVDZ - Role: ORBITAL - Keyword: BASIS - atoms 1 entry O line 198 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - atoms 2-3 entry H line 22 file /lcrc/project/PACC/conda/elliott/miniconda3/envs/jitterbug/share/psi4/basis/cc-pvdz.gbs - - - --------------------------------------------------------- - SCF - by Justin Turney, Rob Parrish, Andy Simmonett - and Daniel G. A. Smith - RHF Reference - 12 Threads, 3906 MiB Core - --------------------------------------------------------- - - ==> Geometry <== - - Molecular point group: c1 - Full point group: C1 - - Geometry (in Bohr), charge = 0, multiplicity = 1: - - Center X Y Z Mass - ------------ ----------------- ----------------- ----------------- ----------------- - O -0.000010574423 -0.065561422563 0.000000000000 15.994914619570 - H 1.014772354948 0.516731894601 -0.003521781729 1.007825032230 - H -1.014604531181 0.523775458058 0.003521781729 1.007825032230 - - Running in c1 symmetry. - - Rotational constants: A = 97.99640 B = 29.00689 C = 22.38187 [cm^-1] - Rotational constants: A = 2937858.15555 B = 869604.75508 C = 670991.54523 [MHz] - Nuclear repulsion = 14.148589068649530 - - 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-11 - Density threshold = 1.00e-11 - Integral threshold = 1.00e-12 - - ==> Primary Basis <== - - Basis Set: CC-PVDZ - Blend: CC-PVDZ - Number of shells: 12 - Number of basis functions: 24 - Number of Cartesian functions: 25 - Spherical Harmonics?: true - Max angular momentum: 2 - - ==> Integral Setup <== - - Using in-core PK algorithm. - Calculation information: - Number of atoms: 3 - Number of AO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Integral cutoff 1.00e-12 - Number of threads: 12 - - Performing in-core PK - Using 90300 doubles for integral storage. - We computed 7838 shell quartets total. - Whereas there are 3081 unique shell quartets. - 154.40 percent of shell quartets recomputed by reordering. - - ==> DiskJK: Disk-Based J/K Matrices <== - - J tasked: Yes - K tasked: Yes - wK tasked: No - Memory [MiB]: 2929 - Schwarz Cutoff: 1E-12 - - OpenMP threads: 12 - - Minimum eigenvalue in the overlap matrix is 1.2965516709E-02. - Reciprocal condition number of the overlap matrix is 2.9964258142E-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 24 24 - ------------------------- - Total 24 24 - ------------------------- - - ==> Iterations <== - - Total Energy Delta E RMS |[F,P]| - - @RHF iter SAD: -75.49064129567779 -7.54906e+01 0.00000e+00 - @RHF iter 1: -75.38422196213912 1.06419e-01 2.22319e-02 ADIIS/DIIS - @RHF iter 2: -75.45957422966720 -7.53523e-02 9.28013e-03 ADIIS/DIIS - @RHF iter 3: -75.47383732307149 -1.42631e-02 8.89598e-04 ADIIS/DIIS - @RHF iter 4: -75.47408593833859 -2.48615e-04 8.75749e-05 DIIS - @RHF iter 5: -75.47408817284138 -2.23450e-06 1.11166e-05 DIIS - @RHF iter 6: -75.47408822349119 -5.06498e-08 2.05433e-06 DIIS - @RHF iter 7: -75.47408822551790 -2.02671e-09 2.94948e-07 DIIS - @RHF iter 8: -75.47408822556571 -4.78053e-11 4.48980e-08 DIIS - @RHF iter 9: -75.47408822556697 -1.26477e-12 5.49549e-09 DIIS - @RHF iter 10: -75.47408822556702 -4.26326e-14 8.96187e-10 DIIS - @RHF iter 11: -75.47408822556697 4.26326e-14 5.95670e-11 DIIS - @RHF iter 12: -75.47408822556699 -1.42109e-14 8.90218e-12 DIIS - Energy and wave function converged. - - - ==> Post-Iterations <== - - Orbital Energies [Eh] - --------------------- - - Doubly Occupied: - - 1A -20.490015 2A -1.562279 3A -0.980323 - 4A -0.599455 5A -0.534161 - - Virtual: - - 6A 0.228782 7A 0.275686 8A 1.055499 - 9A 1.090890 10A 1.137146 11A 1.219689 - 12A 1.320467 13A 1.546546 14A 1.559880 - 15A 2.048675 16A 2.053001 17A 2.285661 - 18A 3.339131 19A 3.453093 20A 3.462695 - 21A 3.816173 22A 3.832297 23A 4.816640 - 24A 5.425850 - - Final Occupation by Irrep: - A - DOCC [ 5 ] - NA [ 5 ] - NB [ 5 ] - - @RHF Final Energy: -75.47408822556699 - - => Energetics <= - - Nuclear Repulsion Energy = 14.1485890686495299 - One-Electron Energy = -130.9128894142576200 - Two-Electron Energy = 41.2902121200411187 - Total Energy = -75.4740882255669732 - -Computation Completed - - -Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] - -Properties computed using the SCF density matrix - - - Multipole Moments: - - ------------------------------------------------------------------------------------ - Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) - ------------------------------------------------------------------------------------ - - L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] - Dipole X : 0.0006490 0.0000832 0.0007322 - Dipole Y : 0.0689521 0.5160160 0.5849680 - Dipole Z : -0.0000022 0.0000000 -0.0000022 - Magnitude : 0.5849685 - - ------------------------------------------------------------------------------------ - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:12 2023 -Module time: - user time = 4.86 seconds = 0.08 minutes - system time = 0.37 seconds = 0.01 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6730.73 seconds = 112.18 minutes - system time = 540.08 seconds = 9.00 minutes - total time = 2094 seconds = 34.90 minutes - MINTS: Wrapper to libmints. - by Justin Turney - - Calculation information: - Number of threads: 12 - Number of atoms: 3 - Number of AO shells: 12 - Number of SO shells: 12 - Number of primitives: 32 - Number of atomic orbitals: 25 - Number of basis functions: 24 - - Number of irreps: 1 - Integral cutoff 1.00e-12 - Number of functions per irrep: [ 24 ] - - OEINTS: Overlap, kinetic, potential, dipole, and quadrupole integrals - stored in file 35. - - Computing two-electron integrals...done - Computed 39947 non-zero two-electron integrals. - Stored in file 33. - - -*** tstart() called on beboplogin2 -*** at Fri Oct 13 13:36:12 2023 - - - Wfn Parameters: - -------------------- - Wavefunction = CCSD_T - Number of irreps = 1 - Number of MOs = 24 - Number of active MOs = 24 - AO-Basis = NONE - Semicanonical = false - Reference = RHF - Print Level = 1 - - IRREP # MOs # FZDC # DOCC # SOCC # VIRT # FZVR - ----- ----- ------ ------ ------ ------ ------ - A 24 0 5 0 19 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. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OO|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (OV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OO)... - Starting first half-transformation. - Sorting half-transformed integrals. - First half integral transformation complete. - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|OV)... - Starting second half-transformation. - Two-electron integral transformation complete. - (VV|VV)... - Starting second half-transformation. - Two-electron integral transformation complete. - Frozen core energy = 0.00000000000000 - - Size of irrep 0 of integrals: 0.130 (MW) / 1.043 (MB) - Total: 0.130 (MW) / 1.043 (MB) - - Size of irrep 0 of integrals: 0.034 (MW) / 0.274 (MB) - Total: 0.034 (MW) / 0.274 (MB) - - Size of irrep 0 of tijab amplitudes: 0.009 (MW) / 0.072 (MB) - Total: 0.009 (MW) / 0.072 (MB) - - Nuclear Rep. energy = 14.14858906864953 - SCF energy = -75.47408822556699 - One-electron energy = -130.91288941424833 - Two-electron energy = 41.29021212003188 - Reference energy = -75.47408822556692 - -*** tstop() called on beboplogin2 at Fri Oct 13 13:36:12 2023 -Module time: - user time = 1.44 seconds = 0.02 minutes - system time = 0.18 seconds = 0.00 minutes - total time = 0 seconds = 0.00 minutes -Total time: - user time = 6733.26 seconds = 112.22 minutes - system time = 540.39 seconds = 9.01 minutes - total time = 2094 seconds = 34.90 minutes - ************************** - * * - * CCENERGY * - * * - ************************** - - Nuclear Rep. energy (wfn) = 14.148589068649530 - SCF energy (wfn) = -75.474088225566987 - Reference energy (file100) = -75.474088225566916 - - Input parameters: - ----------------- - Wave function = CCSD_T - Reference wfn = RHF - Brueckner = No - Memory (Mbytes) = 4096.0 - Maxiter = 50 - R_Convergence = 1.0e-07 - E_Convergence = 1.0e-10 - Restart = Yes - DIIS = Yes - AO Basis = NONE - ABCD = NEW - Cache Level = 2 - Cache Type = LOW - Print Level = 1 - Num. of threads = 12 - # Amps to Print = 10 - Print MP2 Amps? = No - Analyze T2 Amps = No - Print Pair Ener = No - Local CC = No - SCS-MP2 = False - SCSN-MP2 = False - SCS-CCSD = False - -MP2 correlation energy -0.1809415189869051 - Solving CC Amplitude Equations - ------------------------------ - Iter Energy RMS T1Diag D1Diag New D1Diag D2Diag - ---- --------------------- --------- ---------- ---------- ---------- -------- - 0 -0.180941518986905 0.000e+00 0.000000 0.000000 0.000000 0.089164 - 1 -0.187760524667147 1.805e-02 0.002944 0.006535 0.006535 0.094433 - 2 -0.189821267106031 4.990e-03 0.003429 0.007390 0.007390 0.096648 - 3 -0.189956692411759 1.029e-03 0.003635 0.007848 0.007848 0.096995 - 4 -0.189951867505696 2.306e-04 0.003655 0.007865 0.007865 0.097041 - 5 -0.189953524436709 5.993e-05 0.003660 0.007873 0.007873 0.097044 - 6 -0.189953255662495 1.918e-05 0.003661 0.007872 0.007872 0.097042 - 7 -0.189953173497900 3.521e-06 0.003661 0.007872 0.007872 0.097042 - 8 -0.189953188135702 4.671e-07 0.003661 0.007872 0.007872 0.097042 - 9 -0.189953183732220 7.151e-08 0.003661 0.007872 0.007872 0.097042 - 10 -0.189953184830858 1.302e-08 0.003661 0.007872 0.007872 0.097042 - 11 -0.189953184950324 2.576e-09 0.003661 0.007872 0.007872 0.097042 - 12 -0.189953185010709 4.624e-10 0.003661 0.007872 0.007872 0.097042 - 13 -0.189953185007857 7.662e-11 0.003661 0.007872 0.007872 0.097042 - - Iterations converged. - - - Largest TIA Amplitudes: - 2 1 0.0067426050 - 1 0 -0.0058199703 - 3 2 -0.0033014997 - 2 14 -0.0028007100 - 3 5 0.0025473084 - 4 3 -0.0022300118 - 1 5 -0.0018483280 - 2 17 0.0018062003 - 3 0 0.0017523580 - 3 7 0.0016779016 - - Largest TIjAb Amplitudes: - 4 4 3 3 -0.0438091048 - 3 3 2 2 -0.0371724950 - 3 4 2 3 -0.0281860143 - 4 3 3 2 -0.0281860143 - 2 2 6 6 -0.0258829750 - 2 2 5 5 -0.0226438697 - 2 4 6 3 -0.0185462461 - 4 2 3 6 -0.0185462461 - 3 3 9 9 -0.0182043689 - 2 3 6 2 -0.0177288171 - - SCF energy (wfn) = -75.474088225566987 - Reference energy (file100) = -75.474088225566916 - - Opposite-spin MP2 correlation energy = -0.133509295932743 - Same-spin MP2 correlation energy = -0.047432223054162 - Singles MP2 correlation energy = -0.000000000000000 - MP2 correlation energy = -0.180941518986905 - * MP2 total energy = -75.655029744553815 - - Opposite-spin CCSD correlation energy = -0.145095307156261 - Same-spin CCSD correlation energy = -0.044857877851596 - Singles CCSD correlation energy = 0.000000000000000 - CCSD correlation energy = -0.189953185007857 - * CCSD total energy = -75.664041410574768 - - ************************** - * * - * CCTRIPLES * - * * - ************************** - - - Wave function = CCSD_T - Reference wfn = RHF - - Nuclear Rep. energy (wfn) = 14.148589068649530 - SCF energy (wfn) = -75.474088225566987 - Reference energy (file100) = -75.474088225566916 - CCSD energy (file100) = -0.189953185007857 - Total CCSD energy (file100) = -75.664041410574768 - - Number of ijk index combinations: 35 - Memory available in words : 512000000 - Approx. words needed per explicit thread: 27436 - Number of threads for explicit ijk threading: 12 - - MKL num_threads set to 1 for explicit threading. - - (T) energy = -0.001988131468657 - * CCSD(T) total energy = -75.666029542043432 - - - Psi4 stopped on: Friday, 13 October 2023 01:36PM - Psi4 wall time for execution: 0:00:01.54 - - - //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// - // FiniteDifference Results // - //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<Wmbej : 5.083u 0.650s 0.286w 282 calls -F->Wmbej : 44.483u 4.850s 2.472w 282 calls -E->Wmbej : 12.933u 1.183s 0.705w 282 calls -X->Wmbej : 11.567u 0.683s 0.607w 282 calls -Z : 9.000u 1.067s 0.506w 282 calls -T2 Build : 259.250u 28.567s 14.392w 282 calls -BT2 : 148.817u 17.383s 8.310w 282 calls -ABCD:new : 260.883u 30.633s 14.576w 501 calls -ABCD:S : 65.600u 7.183s 3.652w 501 calls -ABCD:A : 57.533u 6.533s 3.200w 501 calls -ABCD:axpy : 123.300u 15.133s 6.915w 501 calls -FT2 : 14.550u 1.933s 0.827w 282 calls -WmbejT2 : 24.917u 2.867s 1.386w 282 calls -CT2 : 34.867u 3.533s 1.926w 282 calls -cchbar : 94.867u 11.600s 5.346w 22 calls -cclambda : 294.667u 31.967s 16.366w 22 calls -ccdensity : 642.900u 85.083s 47.738w 22 calls - --------------------------------------------------------------------------------------- -DFH: sparsity prep : 6.750u 0.383s 0.580w 29 calls -| Libint2ERI::Libint2ERI : 4.367u 0.250s 0.444w 29 calls -DFH: initialize() : 15.150u 1.367s 0.848w 29 calls -| Libint2ERI::Libint2ERI : 3.267u 0.283s 0.181w 377 calls -| DFH: AO Construction : 1.217u 0.050s 0.066w 29 calls -| DFH: AO-Met. Contraction : 0.467u 0.017s 0.023w 29 calls -HF: Form core H : 6.700u 0.433s 0.362w 60 calls -HF: Form S/X : 0.950u 0.150s 0.053w 60 calls -HF: Guess : 85.033u 6.433s 4.576w 60 calls -| SAD Guess : 82.483u 6.300s 4.435w 60 calls -HF: Form G : 31.150u 2.233s 1.654w 748 calls -| JK: D : 0.500u 0.067s 0.021w 748 calls -| JK: USO2AO : 0.067u 0.017s 0.006w 748 calls -| JK: JK : 29.283u 1.867s 1.559w 748 calls -| | DFH: compute_JK() : 1.933u 0.133s 0.111w 362 calls -| | | DFH: Grabbing AOs : 0.033u 0.000s 0.002w 362 calls -| | | DFH: compute_J : 0.717u 0.067s 0.030w 362 calls -| | | DFH: compute_K : 0.600u 0.017s 0.040w 362 calls -| | PK computes JK : 27.133u 1.717s 1.434w 386 calls -| JK: AO2USO : 0.083u 0.000s 0.005w 748 calls -HF: Form F : 0.417u 0.017s 0.019w 748 calls -HF: Form D : 0.333u 0.050s 0.016w 748 calls -HF: DIIS : 55.500u 3.783s 2.974w 688 calls -HF: Form C : 13.733u 0.617s 0.714w 688 calls -DFMP2 Singles : 0.050u 0.000s 0.003w 29 calls -DFMP2 Aia : 34.783u 2.367s 1.855w 29 calls -| Libint2ERI::Libint2ERI : 29.700u 1.967s 1.585w 348 calls -| DFMP2 (A|mn) : 1.350u 0.017s 0.067w 29 calls -| DFMP2 (A|mn)C_mi : 0.100u 0.000s 0.007w 29 calls -| DFMP2 (A|mi)C_na : 0.000u 0.000s 0.001w 29 calls -| DFMP2 Aia Write : 0.167u 0.017s 0.007w 29 calls -DFMP2 Bia : 2.250u 0.117s 0.121w 8 calls -| DFMP2 Metric : 1.950u 0.067s 0.103w 8 calls -| | Libint2ERI::Libint2ERI : 0.067u 0.017s 0.003w 96 calls -| DFMP2 Aia Read : 0.050u 0.000s 0.003w 8 calls -| DFMP2 (ia|A)(A|Q) : 0.017u 0.017s 0.001w 8 calls -| DFMP2 Bia Write : 0.033u 0.000s 0.002w 8 calls -DFMP2 Energy : 0.267u 0.017s 0.015w 8 calls -| DFMP2 Bia Read : 0.000u 0.000s 0.001w 16 calls -DFMP2 iaB : 4.883u 0.333s 0.263w 21 calls -| DFMP2 Metric : 3.367u 0.183s 0.176w 21 calls -| | Libint2ERI::Libint2ERI : 0.117u 0.017s 0.009w 252 calls -| DFMP2 Aia Read : 0.133u 0.000s 0.008w 21 calls -| DFMP2 (ia|A)(A|Q) : 0.067u 0.000s 0.002w 21 calls -| DFMP2 Bia Write : 0.083u 0.000s 0.005w 21 calls -| DFMP2 Bia Read : 0.000u 0.000s 0.001w 21 calls -| DFMP2 (ia|B)(B|Q) : 0.033u 0.000s 0.002w 21 calls -| DFMP2 Cia Write : 0.067u 0.000s 0.005w 21 calls -DFMP2 aiB : 0.750u 0.150s 0.045w 21 calls -DFMP2 Tij : 0.983u 0.050s 0.057w 21 calls -| DFMP2 Bia Read : 0.017u 0.017s 0.002w 42 calls -| DFMP2 Cia Read : 0.033u 0.000s 0.001w 21 calls -| DFMP2 I : 0.117u 0.017s 0.004w 21 calls -| DFMP2 T2 : 0.033u 0.000s 0.002w 21 calls -| DFMP2 G : 0.033u 0.000s 0.003w 21 calls -| DFMP2 Pab : 0.050u 0.000s 0.002w 21 calls -| DFMP2 Gia Write : 0.050u 0.000s 0.005w 21 calls -DFMP2 Tab : 1.200u 0.117s 0.063w 21 calls -| DFMP2 Bai Read : 0.033u 0.000s 0.001w 21 calls -| DFMP2 Qai Read : 0.000u 0.000s 0.001w 21 calls -| DFMP2 I : 0.017u 0.017s 0.003w 21 calls -| DFMP2 T2 : 0.350u 0.000s 0.016w 21 calls -| DFMP2 Pij : 0.150u 0.000s 0.004w 21 calls -DFMP2 gamma : 0.750u 0.083s 0.044w 21 calls -| DFMP2 Gia Read : 0.000u 0.000s 0.001w 21 calls -| DFMP2 Cia Read : 0.050u 0.000s 0.001w 21 calls -| DFMP2 g : 0.017u 0.000s 0.003w 21 calls -DFMP2 Gia : 1.317u 0.233s 0.078w 21 calls -| DFMP2 Gia Read : 0.067u 0.000s 0.001w 21 calls -| DFMP2 aiG Write : 0.200u 0.033s 0.015w 21 calls -DFMP2 AB^x : 2.533u 0.200s 0.175w 21 calls -| Libint2ERI::Libint2ERI : 0.017u 0.000s 0.001w 21 calls -DFMP2 Amn^x : 28.667u 1.833s 1.601w 21 calls -| Libint2ERI::Libint2ERI : 23.283u 1.467s 1.242w 252 calls -DFMP2 L : 29.333u 2.533s 1.655w 21 calls -| Libint2ERI::Libint2ERI : 25.483u 2.167s 1.435w 252 calls -DFMP2 P : 0.533u 0.083s 0.033w 21 calls -DFMP2 W : 0.600u 0.033s 0.033w 21 calls -DFMP2 Z : 20.200u 1.517s 1.085w 21 calls -| DFH: sparsity prep : 4.183u 0.283s 0.222w 21 calls -| | Libint2ERI::Libint2ERI : 2.250u 0.183s 0.119w 21 calls -| DFH: initialize() : 9.867u 0.800s 0.535w 21 calls -| | Libint2ERI::Libint2ERI : 1.500u 0.100s 0.081w 273 calls -| | DFH: AO Construction : 0.917u 0.067s 0.046w 21 calls -| | DFH: AO-Met. Contraction : 0.300u 0.017s 0.017w 21 calls -| JK: D : 0.100u 0.017s 0.005w 230 calls -| JK: USO2AO : 0.050u 0.000s 0.003w 230 calls -| JK: JK : 2.567u 0.167s 0.137w 230 calls -| | DFH: compute_JK() : 2.483u 0.167s 0.132w 230 calls -| | | DFH: Grabbing AOs : 0.067u 0.000s 0.002w 230 calls -| | | DFH: compute_J : 0.300u 0.017s 0.021w 230 calls -| | | DFH: compute_K : 1.117u 0.083s 0.059w 230 calls -| JK: AO2USO : 0.033u 0.000s 0.002w 230 calls -DFMP2 grad : 61.733u 3.883s 3.288w 21 calls -| Grad: V T Perturb : 2.033u 0.100s 0.107w 21 calls -| Grad: S : 0.850u 0.000s 0.046w 21 calls -| Grad: JK : 57.000u 3.517s 3.025w 21 calls -| | CorrGrad: Amn : 23.500u 1.433s 1.248w 21 calls -| | | Libint2ERI::Libint2ERI : 19.833u 1.117s 1.054w 252 calls -| | CorrGrad: AB : 4.233u 0.217s 0.221w 21 calls -| | | Libint2ERI::Libint2ERI : 0.150u 0.017s 0.009w 252 calls -| | CorrGrad: UV : 0.117u 0.017s 0.010w 21 calls -| | CorrGrad: ABx : 1.283u 0.117s 0.067w 21 calls -| | | Libint2ERI::Libint2ERI : 0.017u 0.000s 0.001w 21 calls -| | CorrGrad: Amnx : 26.067u 1.417s 1.375w 21 calls -| | | Libint2ERI::Libint2ERI : 21.633u 1.317s 1.148w 252 calls -Total PK formation time : 108.817u 7.900s 7.905w 31 calls -| Libint2ERI::Libint2ERI : 44.800u 5.333s 4.511w 403 calls -Libint2ERI::Libint2ERI : 9.867u 0.600s 0.540w 53 calls -ccenergy : 761.867u 84.867s 42.602w 31 calls -| F build : 44.750u 3.817s 2.426w 282 calls -| Wmbej build : 77.033u 7.633s 4.233w 282 calls -| | C->Wmbej : 5.083u 0.650s 0.286w 282 calls -| | F->Wmbej : 44.483u 4.850s 2.472w 282 calls -| | E->Wmbej : 12.933u 1.183s 0.705w 282 calls -| | X->Wmbej : 11.567u 0.683s 0.607w 282 calls -| Z : 9.000u 1.067s 0.506w 282 calls -| T2 Build : 259.250u 28.567s 14.392w 282 calls -| | BT2 : 148.817u 17.383s 8.310w 282 calls -| | | ABCD:new : 148.750u 17.383s 8.306w 282 calls -| | | | ABCD:S : 37.383u 4.333s 2.088w 282 calls -| | | | ABCD:A : 33.000u 3.600s 1.830w 282 calls -| | | | ABCD:axpy : 70.083u 8.417s 3.925w 282 calls -| | FT2 : 14.550u 1.933s 0.827w 282 calls -| | WmbejT2 : 24.917u 2.867s 1.386w 282 calls -| | CT2 : 34.867u 3.533s 1.926w 282 calls -cchbar : 94.867u 11.600s 5.346w 22 calls -cclambda : 294.667u 31.967s 16.366w 22 calls -| ABCD:new : 112.133u 13.250s 6.270w 219 calls -| | ABCD:S : 28.217u 2.850s 1.564w 219 calls -| | ABCD:A : 24.533u 2.933s 1.370w 219 calls -| | ABCD:axpy : 53.217u 6.717s 2.989w 219 calls -ccdensity : 642.900u 85.083s 47.738w 22 calls - -************************************************************************************** - -Host: beboplogin3 - -Timers On : Fri Oct 13 10:54:33 2023 -Timers Off: Fri Oct 13 10:54:34 2023 - -Wall Time: 1.62 seconds - - Time (seconds) -Module User System Wall Calls - --------------------------------------------------------------------------------------- - -************************************************************************************** - -Host: beboplogin3 - -Timers On : Fri Oct 13 10:54:21 2023 -Timers Off: Fri Oct 13 11:45:25 2023 - -Wall Time: 3063.91 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 1915.317u 150.250s 142.531w 547 calls -Libint2ERI::Libint2ERI : 948.783u 130.433s 92.937w 7658 calls -HF: Form core H : 204.167u 26.617s 11.611w 547 calls -HF: Form S/X : 10.000u 0.683s 0.544w 547 calls -HF: Guess : 936.050u 86.517s 51.316w 547 calls -SAD Guess : 911.700u 85.217s 50.030w 547 calls -HF: Form G : 513.217u 29.117s 27.184w 7163 calls -JK: D : 3.667u 0.400s 0.195w 7163 calls -JK: USO2AO : 1.150u 0.150s 0.062w 7163 calls -JK: JK : 496.350u 27.167s 26.236w 7163 calls -PK computes JK : 493.650u 26.867s 26.100w 7163 calls -JK: AO2USO : 0.883u 0.083s 0.047w 7163 calls -HF: Form F : 4.317u 0.233s 0.213w 7163 calls -HF: Form D : 2.867u 0.250s 0.161w 7163 calls -HF: DIIS : 539.350u 33.267s 28.718w 6616 calls -HF: Form C : 132.500u 6.367s 6.938w 6616 calls -ccenergy : 16908.617u 1834.200s 944.496w 547 calls -F build : 999.167u 79.817s 53.996w 6634 calls -Wmbej build : 1747.267u 169.817s 96.079w 6634 calls -C->Wmbej : 107.733u 12.917s 6.060w 6634 calls -F->Wmbej : 1010.933u 108.283s 56.021w 6634 calls -E->Wmbej : 292.300u 27.283s 16.065w 6634 calls -X->Wmbej : 269.067u 14.383s 14.203w 6634 calls -Z : 212.383u 28.333s 12.073w 6634 calls -T2 Build : 6091.717u 659.617s 338.076w 6634 calls -BT2 : 3523.050u 401.867s 196.501w 6634 calls -ABCD:new : 3520.950u 401.617s 196.398w 6634 calls -ABCD:S : 907.217u 101.150s 50.508w 6634 calls -ABCD:A : 796.867u 86.950s 44.227w 6634 calls -ABCD:axpy : 1626.433u 193.033s 91.084w 6634 calls -FT2 : 349.550u 42.500s 19.742w 6634 calls -WmbejT2 : 579.433u 62.183s 32.134w 6634 calls -CT2 : 815.783u 82.017s 44.996w 6634 calls -cctriples : 1255.283u 140.583s 70.294w 547 calls -ET_RHF : 780.400u 78.883s 42.987w 547 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 1915.317u 150.250s 142.531w 547 calls -| Libint2ERI::Libint2ERI : 838.767u 120.317s 86.944w 7111 calls -HF: Form core H : 204.167u 26.617s 11.611w 547 calls -HF: Form S/X : 10.000u 0.683s 0.544w 547 calls -HF: Guess : 936.050u 86.517s 51.316w 547 calls -| SAD Guess : 911.700u 85.217s 50.030w 547 calls -HF: Form G : 513.217u 29.117s 27.184w 7163 calls -| JK: D : 3.667u 0.400s 0.195w 7163 calls -| JK: USO2AO : 1.150u 0.150s 0.062w 7163 calls -| JK: JK : 496.350u 27.167s 26.236w 7163 calls -| | PK computes JK : 493.650u 26.867s 26.100w 7163 calls -| JK: AO2USO : 0.883u 0.083s 0.047w 7163 calls -HF: Form F : 4.317u 0.233s 0.213w 7163 calls -HF: Form D : 2.867u 0.250s 0.161w 7163 calls -HF: DIIS : 539.350u 33.267s 28.718w 6616 calls -HF: Form C : 132.500u 6.367s 6.938w 6616 calls -Libint2ERI::Libint2ERI : 110.017u 10.117s 5.993w 547 calls -ccenergy : 16908.617u 1834.200s 944.496w 547 calls -| F build : 999.167u 79.817s 53.996w 6634 calls -| Wmbej build : 1747.267u 169.817s 96.079w 6634 calls -| | C->Wmbej : 107.733u 12.917s 6.060w 6634 calls -| | F->Wmbej : 1010.933u 108.283s 56.021w 6634 calls -| | E->Wmbej : 292.300u 27.283s 16.065w 6634 calls -| | X->Wmbej : 269.067u 14.383s 14.203w 6634 calls -| Z : 212.383u 28.333s 12.073w 6634 calls -| T2 Build : 6091.717u 659.617s 338.076w 6634 calls -| | BT2 : 3523.050u 401.867s 196.501w 6634 calls -| | | ABCD:new : 3520.950u 401.617s 196.398w 6634 calls -| | | | ABCD:S : 907.217u 101.150s 50.508w 6634 calls -| | | | ABCD:A : 796.867u 86.950s 44.227w 6634 calls -| | | | ABCD:axpy : 1626.433u 193.033s 91.084w 6634 calls -| | FT2 : 349.550u 42.500s 19.742w 6634 calls -| | WmbejT2 : 579.433u 62.183s 32.134w 6634 calls -| | CT2 : 815.783u 82.017s 44.996w 6634 calls -cctriples : 1255.283u 140.583s 70.294w 547 calls -| ET_RHF : 780.400u 78.883s 42.987w 547 calls - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 11:52:14 2023 -Timers Off: Fri Oct 13 11:54:34 2023 - -Wall Time: 140.05 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 78.883u 4.150s 4.159w 129 calls -build grid : 37.667u 1.917s 1.981w 129 calls -post-process grid : 40.700u 2.183s 2.158w 129 calls -DFH: sparsity prep : 28.950u 1.583s 1.812w 129 calls -Libint2ERI::Libint2ERI : 62.667u 3.433s 3.588w 3621 calls -DFH: initialize() : 60.800u 3.733s 3.247w 129 calls -DFH: AO Construction : 5.550u 0.117s 0.287w 129 calls -DFH: AO-Met. Contraction : 2.250u 0.067s 0.116w 129 calls -HF: Form core H : 14.017u 0.950s 0.745w 129 calls -HF: Form S/X : 2.267u 0.100s 0.120w 129 calls -HF: Guess : 173.033u 10.617s 9.187w 129 calls -SAD Guess : 167.233u 10.317s 8.881w 129 calls -HF: Form G : 542.267u 4.917s 27.477w 1209 calls -RV: Form V : 529.117u 4.067s 26.781w 1209 calls -Properties : 84.073p 735585 calls -Functional : 111.462p 735585 calls -V_xc : 156.873p 668656 calls -JK: D : 0.783u 0.067s 0.032w 1209 calls -JK: USO2AO : 0.300u 0.000s 0.012w 1209 calls -JK: JK : 9.250u 0.633s 0.485w 1209 calls -DFH: compute_JK() : 8.800u 0.583s 0.453w 1209 calls -DFH: Grabbing AOs : 0.300u 0.050s 0.008w 1209 calls -DFH: compute_J : 3.117u 0.250s 0.155w 1209 calls -DFH: compute_K : 3.183u 0.100s 0.171w 1209 calls -JK: AO2USO : 0.100u 0.017s 0.008w 1209 calls -HF: Form F : 0.533u 0.033s 0.036w 1209 calls -HF: Form D : 0.483u 0.050s 0.028w 1209 calls -HF: DIIS : 97.417u 6.300s 5.172w 1080 calls -HF: Form C : 22.667u 1.117s 1.173w 1080 calls -Grad: V T Perturb : 10.733u 0.617s 0.560w 121 calls -Grad: S : 5.200u 0.150s 0.270w 121 calls -Grad: JK : 195.300u 11.283s 10.490w 121 calls -JKGrad: Amn : 68.800u 3.867s 3.645w 121 calls -JKGrad: Awmn : 0.017u 0.000s 0.001w 121 calls -JKGrad: AB : 22.150u 1.350s 1.164w 121 calls -JKGrad: UV : 0.433u 0.083s 0.028w 121 calls -JKGrad: ABx : 8.183u 0.383s 0.458w 121 calls -JKGrad: Amnx : 86.050u 4.167s 4.637w 121 calls -Grad: XC : 114.183u 1.467s 5.783w 121 calls -V_xc gradient : 17.124p 66929 calls - --------------------------------------------------------------------------------------- -V: Grid : 78.883u 4.150s 4.159w 129 calls -| build grid : 37.667u 1.917s 1.981w 129 calls -| post-process grid : 40.700u 2.183s 2.158w 129 calls -DFH: sparsity prep : 28.950u 1.583s 1.812w 129 calls -| Libint2ERI::Libint2ERI : 18.250u 0.983s 1.234w 129 calls -DFH: initialize() : 60.800u 3.733s 3.247w 129 calls -| Libint2ERI::Libint2ERI : 13.800u 0.800s 0.735w 1677 calls -| DFH: AO Construction : 5.550u 0.117s 0.287w 129 calls -| DFH: AO-Met. Contraction : 2.250u 0.067s 0.116w 129 calls -HF: Form core H : 14.017u 0.950s 0.745w 129 calls -HF: Form S/X : 2.267u 0.100s 0.120w 129 calls -HF: Guess : 173.033u 10.617s 9.187w 129 calls -| SAD Guess : 167.233u 10.317s 8.881w 129 calls -HF: Form G : 542.267u 4.917s 27.477w 1209 calls -| RV: Form V : 529.117u 4.067s 26.781w 1209 calls -| | Properties : 53.615p 668656 calls -| | Functional : 102.369p 668656 calls -| | V_xc : 156.873p 668656 calls -| JK: D : 0.783u 0.067s 0.032w 1209 calls -| JK: USO2AO : 0.300u 0.000s 0.012w 1209 calls -| JK: JK : 9.250u 0.633s 0.485w 1209 calls -| | DFH: compute_JK() : 8.800u 0.583s 0.453w 1209 calls -| | | DFH: Grabbing AOs : 0.300u 0.050s 0.008w 1209 calls -| | | DFH: compute_J : 3.117u 0.250s 0.155w 1209 calls -| | | DFH: compute_K : 3.183u 0.100s 0.171w 1209 calls -| JK: AO2USO : 0.100u 0.017s 0.008w 1209 calls -HF: Form F : 0.533u 0.033s 0.036w 1209 calls -HF: Form D : 0.483u 0.050s 0.028w 1209 calls -HF: DIIS : 97.417u 6.300s 5.172w 1080 calls -HF: Form C : 22.667u 1.117s 1.173w 1080 calls -Grad: V T Perturb : 10.733u 0.617s 0.560w 121 calls -Grad: S : 5.200u 0.150s 0.270w 121 calls -Grad: JK : 195.300u 11.283s 10.490w 121 calls -| JKGrad: Amn : 68.800u 3.867s 3.645w 121 calls -| | Libint2ERI::Libint2ERI : 14.333u 0.717s 0.753w 121 calls -| JKGrad: Awmn : 0.017u 0.000s 0.001w 121 calls -| JKGrad: AB : 22.150u 1.350s 1.164w 121 calls -| | Libint2ERI::Libint2ERI : 1.133u 0.117s 0.055w 1452 calls -| JKGrad: UV : 0.433u 0.083s 0.028w 121 calls -| JKGrad: ABx : 8.183u 0.383s 0.458w 121 calls -| | Libint2ERI::Libint2ERI : 0.083u 0.017s 0.006w 121 calls -| JKGrad: Amnx : 86.050u 4.167s 4.637w 121 calls -| | Libint2ERI::Libint2ERI : 15.067u 0.800s 0.805w 121 calls -Grad: XC : 114.183u 1.467s 5.783w 121 calls -| Properties : 30.458p 66929 calls -| Functional : 9.094p 66929 calls -| V_xc gradient : 17.124p 66929 calls - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 11:54:45 2023 -Timers Off: Fri Oct 13 11:55:18 2023 - -Wall Time: 32.66 seconds - - Time (seconds) -Module User System Wall Calls - --------------------------------------------------------------------------------------- - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 11:55:28 2023 -Timers Off: Fri Oct 13 11:55:30 2023 - -Wall Time: 1.60 seconds - - Time (seconds) -Module User System Wall Calls - --------------------------------------------------------------------------------------- - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 11:55:24 2023 -Timers Off: Fri Oct 13 12:00:32 2023 - -Wall Time: 307.63 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 80.367u 4.233s 4.235w 129 calls -build grid : 39.650u 1.850s 2.086w 129 calls -post-process grid : 40.267u 2.333s 2.129w 129 calls -DFH: sparsity prep : 28.633u 1.683s 1.725w 129 calls -Libint2ERI::Libint2ERI : 62.133u 3.900s 3.462w 3621 calls -DFH: initialize() : 121.350u 8.650s 6.532w 129 calls -Libint2ErfERI::Libint2ErfERI : 221.683u 12.833s 11.728w 1702 calls -DFH: AO Construction : 5.683u 0.133s 0.287w 129 calls -DFH: AO-Met. Contraction : 4.033u 0.150s 0.203w 258 calls -DFH: wAO Construction : 15.900u 0.350s 0.823w 129 calls -DFH: wAO Copy : 2.183u 0.050s 0.114w 129 calls -HF: Form core H : 13.767u 0.933s 0.734w 129 calls -HF: Form S/X : 2.267u 0.100s 0.118w 129 calls -HF: Guess : 172.100u 10.400s 9.131w 129 calls -SAD Guess : 166.567u 10.133s 8.831w 129 calls -HF: Form G : 573.183u 5.617s 28.965w 1283 calls -RV: Form V : 548.767u 4.017s 27.660w 1283 calls -Properties : 87.817p 777109 calls -Functional : 105.966p 777109 calls -V_xc : 167.927p 710142 calls -JK: D : 0.733u 0.050s 0.033w 1283 calls -JK: USO2AO : 0.233u 0.017s 0.014w 1283 calls -JK: JK : 20.200u 1.367s 1.087w 1283 calls -DFH: compute_JK() : 8.983u 0.833s 0.468w 1283 calls -DFH: Grabbing AOs : 0.283u 0.017s 0.009w 1283 calls -DFH: compute_J : 2.733u 0.283s 0.152w 1283 calls -DFH: compute_K : 3.417u 0.283s 0.179w 1283 calls -DFH: compute_wK() : 10.167u 0.483s 0.557w 1283 calls -JK: AO2USO : 0.267u 0.000s 0.009w 1283 calls -HF: Form F : 0.867u 0.033s 0.038w 1283 calls -HF: Form D : 0.400u 0.017s 0.030w 1283 calls -HF: DIIS : 101.283u 6.850s 5.379w 1154 calls -HF: Form C : 23.533u 0.983s 1.249w 1154 calls -Grad: V T Perturb : 10.383u 0.617s 0.545w 121 calls -Grad: S : 4.917u 0.250s 0.262w 121 calls -Grad: JK : 579.617u 43.917s 31.318w 121 calls -JKGrad: Amn : 70.233u 4.400s 3.730w 121 calls -JKGrad: Awmn : 218.300u 11.600s 11.502w 121 calls -JKGrad: AB : 23.967u 1.567s 1.268w 121 calls -JKGrad: UV : 0.867u 0.200s 0.054w 121 calls -JKGrad: ABx : 8.450u 0.300s 0.473w 121 calls -JKGrad: Amnx : 238.000u 22.967s 13.144w 121 calls -Grad: XC : 113.167u 1.583s 5.738w 121 calls -V_xc gradient : 17.185p 66967 calls - --------------------------------------------------------------------------------------- -V: Grid : 80.367u 4.233s 4.235w 129 calls -| build grid : 39.650u 1.850s 2.086w 129 calls -| post-process grid : 40.267u 2.333s 2.129w 129 calls -DFH: sparsity prep : 28.633u 1.683s 1.725w 129 calls -| Libint2ERI::Libint2ERI : 18.200u 1.200s 1.154w 129 calls -DFH: initialize() : 121.350u 8.650s 6.532w 129 calls -| Libint2ERI::Libint2ERI : 13.983u 0.833s 0.730w 1677 calls -| Libint2ErfERI::Libint2ErfERI : 14.800u 0.867s 0.786w 129 calls -| DFH: AO Construction : 5.683u 0.133s 0.287w 129 calls -| DFH: AO-Met. Contraction : 4.033u 0.150s 0.203w 258 calls -| DFH: wAO Construction : 15.900u 0.350s 0.823w 129 calls -| DFH: wAO Copy : 2.183u 0.050s 0.114w 129 calls -HF: Form core H : 13.767u 0.933s 0.734w 129 calls -HF: Form S/X : 2.267u 0.100s 0.118w 129 calls -HF: Guess : 172.100u 10.400s 9.131w 129 calls -| SAD Guess : 166.567u 10.133s 8.831w 129 calls -HF: Form G : 573.183u 5.617s 28.965w 1283 calls -| RV: Form V : 548.767u 4.017s 27.660w 1283 calls -| | Properties : 57.178p 710142 calls -| | Functional : 97.713p 710142 calls -| | V_xc : 167.927p 710142 calls -| JK: D : 0.733u 0.050s 0.033w 1283 calls -| JK: USO2AO : 0.233u 0.017s 0.014w 1283 calls -| JK: JK : 20.200u 1.367s 1.087w 1283 calls -| | DFH: compute_JK() : 8.983u 0.833s 0.468w 1283 calls -| | | DFH: Grabbing AOs : 0.283u 0.017s 0.009w 1283 calls -| | | DFH: compute_J : 2.733u 0.283s 0.152w 1283 calls -| | | DFH: compute_K : 3.417u 0.283s 0.179w 1283 calls -| | DFH: compute_wK() : 10.167u 0.483s 0.557w 1283 calls -| JK: AO2USO : 0.267u 0.000s 0.009w 1283 calls -HF: Form F : 0.867u 0.033s 0.038w 1283 calls -HF: Form D : 0.400u 0.017s 0.030w 1283 calls -HF: DIIS : 101.283u 6.850s 5.379w 1154 calls -HF: Form C : 23.533u 0.983s 1.249w 1154 calls -Grad: V T Perturb : 10.383u 0.617s 0.545w 121 calls -Grad: S : 4.917u 0.250s 0.262w 121 calls -Grad: JK : 579.617u 43.917s 31.318w 121 calls -| JKGrad: Amn : 70.233u 4.400s 3.730w 121 calls -| | Libint2ERI::Libint2ERI : 14.067u 0.800s 0.743w 121 calls -| JKGrad: Awmn : 218.300u 11.600s 11.502w 121 calls -| | Libint2ErfERI::Libint2ErfERI : 190.583u 11.000s 10.076w 1452 calls -| JKGrad: AB : 23.967u 1.567s 1.268w 121 calls -| | Libint2ERI::Libint2ERI : 1.033u 0.083s 0.055w 1452 calls -| JKGrad: UV : 0.867u 0.200s 0.054w 121 calls -| JKGrad: ABx : 8.450u 0.300s 0.473w 121 calls -| | Libint2ERI::Libint2ERI : 0.150u 0.017s 0.006w 121 calls -| JKGrad: Amnx : 238.000u 22.967s 13.144w 121 calls -| | Libint2ERI::Libint2ERI : 14.700u 0.967s 0.773w 121 calls -| | Libint2ErfERI::Libint2ErfERI : 16.300u 0.967s 0.866w 121 calls -Grad: XC : 113.167u 1.583s 5.738w 121 calls -| Properties : 30.639p 66967 calls -| Functional : 8.253p 66967 calls -| V_xc gradient : 17.185p 66967 calls - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 12:00:44 2023 -Timers Off: Fri Oct 13 12:00:45 2023 - -Wall Time: 1.42 seconds - - Time (seconds) -Module User System Wall Calls - --------------------------------------------------------------------------------------- - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 12:00:39 2023 -Timers Off: Fri Oct 13 12:04:10 2023 - -Wall Time: 211.57 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 1.667u 0.100s 0.091w 2 calls -build grid : 1.017u 0.067s 0.056w 2 calls -post-process grid : 0.650u 0.033s 0.034w 2 calls - --------------------------------------------------------------------------------------- -V: Grid : 1.667u 0.100s 0.091w 2 calls -| build grid : 1.017u 0.067s 0.056w 2 calls -| post-process grid : 0.650u 0.033s 0.034w 2 calls - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 12:04:32 2023 -Timers Off: Fri Oct 13 12:04:33 2023 - -Wall Time: 1.47 seconds - - Time (seconds) -Module User System Wall Calls - --------------------------------------------------------------------------------------- - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 12:04:23 2023 -Timers Off: Fri Oct 13 12:27:22 2023 - -Wall Time: 1379.04 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 1671.050u 170.533s 92.935w 863 calls -Libint2ERI::Libint2ERI : 1471.333u 157.150s 82.294w 12082 calls -HF: Form core H : 98.683u 8.150s 5.381w 863 calls -HF: Form S/X : 4.233u 0.450s 0.226w 863 calls -HF: Guess : 1195.917u 96.800s 64.655w 863 calls -SAD Guess : 1157.300u 94.817s 62.630w 863 calls -HF: Form G : 51.917u 5.467s 2.834w 11371 calls -JK: D : 2.883u 0.150s 0.199w 11371 calls -JK: USO2AO : 1.917u 0.233s 0.097w 11371 calls -JK: JK : 34.167u 3.500s 1.860w 11371 calls -PK computes JK : 30.533u 3.183s 1.684w 11371 calls -JK: AO2USO : 1.467u 0.300s 0.079w 11371 calls -HF: Form F : 4.017u 0.350s 0.198w 11371 calls -HF: Form D : 2.217u 0.433s 0.134w 11371 calls -HF: DIIS : 799.817u 46.883s 42.415w 10508 calls -HF: Form C : 96.967u 8.400s 5.286w 10508 calls -ccenergy : 10014.450u 1235.250s 568.577w 863 calls -F build : 205.733u 19.150s 11.251w 10331 calls -Wmbej build : 460.817u 50.333s 25.469w 10331 calls -C->Wmbej : 22.050u 2.683s 1.247w 10331 calls -F->Wmbej : 258.833u 30.933s 14.446w 10331 calls -E->Wmbej : 65.167u 7.717s 3.669w 10331 calls -X->Wmbej : 92.117u 6.583s 4.914w 10331 calls -Z : 26.900u 2.617s 1.513w 10331 calls -T2 Build : 1061.433u 109.283s 58.511w 10331 calls -BT2 : 464.900u 52.083s 25.835w 10331 calls -ABCD:new : 461.850u 51.850s 25.679w 10331 calls -ABCD:S : 26.267u 2.717s 1.468w 10331 calls -ABCD:A : 25.133u 2.867s 1.431w 10331 calls -ABCD:axpy : 356.433u 40.833s 19.853w 10331 calls -FT2 : 46.233u 5.217s 2.539w 10331 calls -WmbejT2 : 145.500u 13.483s 7.989w 10331 calls -CT2 : 221.417u 21.300s 12.109w 10331 calls -cctriples : 715.267u 92.317s 40.797w 863 calls -ET_RHF : 65.300u 6.600s 3.583w 863 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 1671.050u 170.533s 92.935w 863 calls -| Libint2ERI::Libint2ERI : 1398.000u 152.883s 78.424w 11219 calls -HF: Form core H : 98.683u 8.150s 5.381w 863 calls -HF: Form S/X : 4.233u 0.450s 0.226w 863 calls -HF: Guess : 1195.917u 96.800s 64.655w 863 calls -| SAD Guess : 1157.300u 94.817s 62.630w 863 calls -HF: Form G : 51.917u 5.467s 2.834w 11371 calls -| JK: D : 2.883u 0.150s 0.199w 11371 calls -| JK: USO2AO : 1.917u 0.233s 0.097w 11371 calls -| JK: JK : 34.167u 3.500s 1.860w 11371 calls -| | PK computes JK : 30.533u 3.183s 1.684w 11371 calls -| JK: AO2USO : 1.467u 0.300s 0.079w 11371 calls -HF: Form F : 4.017u 0.350s 0.198w 11371 calls -HF: Form D : 2.217u 0.433s 0.134w 11371 calls -HF: DIIS : 799.817u 46.883s 42.415w 10508 calls -HF: Form C : 96.967u 8.400s 5.286w 10508 calls -Libint2ERI::Libint2ERI : 73.333u 4.267s 3.870w 863 calls -ccenergy : 10014.450u 1235.250s 568.577w 863 calls -| F build : 205.733u 19.150s 11.251w 10331 calls -| Wmbej build : 460.817u 50.333s 25.469w 10331 calls -| | C->Wmbej : 22.050u 2.683s 1.247w 10331 calls -| | F->Wmbej : 258.833u 30.933s 14.446w 10331 calls -| | E->Wmbej : 65.167u 7.717s 3.669w 10331 calls -| | X->Wmbej : 92.117u 6.583s 4.914w 10331 calls -| Z : 26.900u 2.617s 1.513w 10331 calls -| T2 Build : 1061.433u 109.283s 58.511w 10331 calls -| | BT2 : 464.900u 52.083s 25.835w 10331 calls -| | | ABCD:new : 461.850u 51.850s 25.679w 10331 calls -| | | | ABCD:S : 26.267u 2.717s 1.468w 10331 calls -| | | | ABCD:A : 25.133u 2.867s 1.431w 10331 calls -| | | | ABCD:axpy : 356.433u 40.833s 19.853w 10331 calls -| | FT2 : 46.233u 5.217s 2.539w 10331 calls -| | WmbejT2 : 145.500u 13.483s 7.989w 10331 calls -| | CT2 : 221.417u 21.300s 12.109w 10331 calls -cctriples : 715.267u 92.317s 40.797w 863 calls -| ET_RHF : 65.300u 6.600s 3.583w 863 calls - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 12:27:35 2023 -Timers Off: Fri Oct 13 12:29:16 2023 - -Wall Time: 101.30 seconds - - Time (seconds) -Module User System Wall Calls -DFH: sparsity prep : 3.883u 0.233s 0.426w 55 calls -Libint2ERI::Libint2ERI : 7.533u 0.667s 0.802w 1460 calls -DFH: initialize() : 14.617u 1.333s 1.080w 55 calls -DFH: AO Construction : 1.133u 0.017s 0.057w 55 calls -DFH: AO-Met. Contraction : 0.300u 0.017s 0.021w 55 calls -HF: Form core H : 3.333u 0.183s 0.175w 55 calls -HF: Form S/X : 0.450u 0.100s 0.025w 55 calls -HF: Guess : 70.017u 5.700s 3.785w 55 calls -SAD Guess : 67.583u 5.583s 3.658w 55 calls -HF: Form G : 3.067u 0.417s 0.191w 577 calls -JK: D : 0.267u 0.033s 0.012w 577 calls -JK: USO2AO : 0.083u 0.000s 0.005w 577 calls -JK: JK : 1.917u 0.317s 0.129w 577 calls -DFH: compute_JK() : 1.683u 0.217s 0.118w 577 calls -DFH: Grabbing AOs : 0.067u 0.017s 0.004w 577 calls -DFH: compute_J : 0.500u 0.083s 0.034w 577 calls -DFH: compute_K : 0.450u 0.033s 0.041w 577 calls -JK: AO2USO : 0.083u 0.000s 0.004w 577 calls -HF: Form F : 0.233u 0.067s 0.010w 577 calls -HF: Form D : 0.050u 0.000s 0.008w 577 calls -HF: DIIS : 40.633u 2.417s 2.146w 522 calls -HF: Form C : 6.567u 0.367s 0.369w 522 calls -Grad: V T Perturb : 2.167u 0.117s 0.113w 46 calls -Grad: S : 1.050u 0.017s 0.058w 46 calls -Grad: JK : 40.767u 3.667s 2.354w 46 calls -JKGrad: Amn : 9.900u 0.850s 0.540w 46 calls -JKGrad: Awmn : 0.000u 0.000s 0.000w 46 calls -JKGrad: AB : 8.900u 0.617s 0.469w 46 calls -JKGrad: UV : 0.133u 0.000s 0.008w 46 calls -JKGrad: ABx : 4.567u 0.217s 0.264w 46 calls -JKGrad: Amnx : 11.900u 1.167s 0.758w 46 calls -Grad: XC : 0.000u 0.000s 0.000w 46 calls - --------------------------------------------------------------------------------------- -DFH: sparsity prep : 3.883u 0.233s 0.426w 55 calls -| Libint2ERI::Libint2ERI : 1.300u 0.167s 0.286w 55 calls -DFH: initialize() : 14.617u 1.333s 1.080w 55 calls -| Libint2ERI::Libint2ERI : 1.967u 0.267s 0.289w 715 calls -| DFH: AO Construction : 1.133u 0.017s 0.057w 55 calls -| DFH: AO-Met. Contraction : 0.300u 0.017s 0.021w 55 calls -HF: Form core H : 3.333u 0.183s 0.175w 55 calls -HF: Form S/X : 0.450u 0.100s 0.025w 55 calls -HF: Guess : 70.017u 5.700s 3.785w 55 calls -| SAD Guess : 67.583u 5.583s 3.658w 55 calls -HF: Form G : 3.067u 0.417s 0.191w 577 calls -| JK: D : 0.267u 0.033s 0.012w 577 calls -| JK: USO2AO : 0.083u 0.000s 0.005w 577 calls -| JK: JK : 1.917u 0.317s 0.129w 577 calls -| | DFH: compute_JK() : 1.683u 0.217s 0.118w 577 calls -| | | DFH: Grabbing AOs : 0.067u 0.017s 0.004w 577 calls -| | | DFH: compute_J : 0.500u 0.083s 0.034w 577 calls -| | | DFH: compute_K : 0.450u 0.033s 0.041w 577 calls -| JK: AO2USO : 0.083u 0.000s 0.004w 577 calls -HF: Form F : 0.233u 0.067s 0.010w 577 calls -HF: Form D : 0.050u 0.000s 0.008w 577 calls -HF: DIIS : 40.633u 2.417s 2.146w 522 calls -HF: Form C : 6.567u 0.367s 0.369w 522 calls -Grad: V T Perturb : 2.167u 0.117s 0.113w 46 calls -Grad: S : 1.050u 0.017s 0.058w 46 calls -Grad: JK : 40.767u 3.667s 2.354w 46 calls -| JKGrad: Amn : 9.900u 0.850s 0.540w 46 calls -| | Libint2ERI::Libint2ERI : 1.000u 0.033s 0.053w 46 calls -| JKGrad: Awmn : 0.000u 0.000s 0.000w 46 calls -| JKGrad: AB : 8.900u 0.617s 0.469w 46 calls -| | Libint2ERI::Libint2ERI : 2.183u 0.167s 0.116w 552 calls -| JKGrad: UV : 0.133u 0.000s 0.008w 46 calls -| JKGrad: ABx : 4.567u 0.217s 0.264w 46 calls -| | Libint2ERI::Libint2ERI : 0.167u 0.000s 0.006w 46 calls -| JKGrad: Amnx : 11.900u 1.167s 0.758w 46 calls -| | Libint2ERI::Libint2ERI : 0.917u 0.033s 0.052w 46 calls -Grad: XC : 0.000u 0.000s 0.000w 46 calls - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 12:29:25 2023 -Timers Off: Fri Oct 13 12:32:21 2023 - -Wall Time: 176.05 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 30.267u 1.783s 1.601w 53 calls -build grid : 14.383u 0.767s 0.759w 53 calls -post-process grid : 15.700u 1.000s 0.836w 53 calls -DFH: sparsity prep : 5.000u 0.450s 0.422w 53 calls -Libint2ERI::Libint2ERI : 6.483u 0.500s 0.497w 1417 calls -DFH: initialize() : 15.767u 1.350s 0.861w 53 calls -DFH: AO Construction : 0.717u 0.033s 0.040w 53 calls -DFH: AO-Met. Contraction : 0.167u 0.000s 0.010w 53 calls -HF: Form core H : 3.333u 0.183s 0.180w 53 calls -HF: Form S/X : 0.117u 0.000s 0.010w 53 calls -HF: Guess : 67.917u 5.950s 3.701w 53 calls -SAD Guess : 65.750u 5.817s 3.580w 53 calls -HF: Form G : 98.917u 1.367s 5.035w 468 calls -RV: Form V : 96.650u 1.133s 4.912w 468 calls -Properties : 12.197p 283395 calls -Functional : 41.961p 283395 calls -V_xc : 10.146p 258527 calls -JK: D : 0.100u 0.033s 0.005w 468 calls -JK: USO2AO : 0.067u 0.000s 0.004w 468 calls -JK: JK : 1.367u 0.133s 0.071w 468 calls -DFH: compute_JK() : 1.200u 0.100s 0.063w 468 calls -DFH: Grabbing AOs : 0.000u 0.000s 0.003w 468 calls -DFH: compute_J : 0.350u 0.033s 0.015w 468 calls -DFH: compute_K : 0.467u 0.033s 0.021w 468 calls -JK: AO2USO : 0.067u 0.000s 0.003w 468 calls -HF: Form F : 0.150u 0.000s 0.008w 468 calls -HF: Form D : 0.133u 0.017s 0.006w 468 calls -HF: DIIS : 30.917u 2.050s 1.638w 415 calls -HF: Form C : 3.633u 0.367s 0.198w 415 calls -Grad: V T Perturb : 2.250u 0.117s 0.122w 45 calls -Grad: S : 1.083u 0.017s 0.058w 45 calls -Grad: JK : 43.633u 4.317s 2.499w 45 calls -JKGrad: Amn : 15.233u 1.750s 0.852w 45 calls -JKGrad: Awmn : 0.000u 0.000s 0.000w 45 calls -JKGrad: AB : 7.633u 0.400s 0.401w 45 calls -JKGrad: UV : 0.150u 0.000s 0.009w 45 calls -JKGrad: ABx : 2.600u 0.200s 0.138w 45 calls -JKGrad: Amnx : 12.333u 1.117s 0.770w 45 calls -Grad: XC : 20.783u 0.433s 1.053w 45 calls -V_xc gradient : 2.391p 24868 calls - --------------------------------------------------------------------------------------- -V: Grid : 30.267u 1.783s 1.601w 53 calls -| build grid : 14.383u 0.767s 0.759w 53 calls -| post-process grid : 15.700u 1.000s 0.836w 53 calls -DFH: sparsity prep : 5.000u 0.450s 0.422w 53 calls -| Libint2ERI::Libint2ERI : 2.550u 0.283s 0.293w 53 calls -DFH: initialize() : 15.767u 1.350s 0.861w 53 calls -| Libint2ERI::Libint2ERI : 1.367u 0.117s 0.071w 689 calls -| DFH: AO Construction : 0.717u 0.033s 0.040w 53 calls -| DFH: AO-Met. Contraction : 0.167u 0.000s 0.010w 53 calls -HF: Form core H : 3.333u 0.183s 0.180w 53 calls -HF: Form S/X : 0.117u 0.000s 0.010w 53 calls -HF: Guess : 67.917u 5.950s 3.701w 53 calls -| SAD Guess : 65.750u 5.817s 3.580w 53 calls -HF: Form G : 98.917u 1.367s 5.035w 468 calls -| RV: Form V : 96.650u 1.133s 4.912w 468 calls -| | Properties : 7.653p 258527 calls -| | Functional : 38.565p 258527 calls -| | V_xc : 10.146p 258527 calls -| JK: D : 0.100u 0.033s 0.005w 468 calls -| JK: USO2AO : 0.067u 0.000s 0.004w 468 calls -| JK: JK : 1.367u 0.133s 0.071w 468 calls -| | DFH: compute_JK() : 1.200u 0.100s 0.063w 468 calls -| | | DFH: Grabbing AOs : 0.000u 0.000s 0.003w 468 calls -| | | DFH: compute_J : 0.350u 0.033s 0.015w 468 calls -| | | DFH: compute_K : 0.467u 0.033s 0.021w 468 calls -| JK: AO2USO : 0.067u 0.000s 0.003w 468 calls -HF: Form F : 0.150u 0.000s 0.008w 468 calls -HF: Form D : 0.133u 0.017s 0.006w 468 calls -HF: DIIS : 30.917u 2.050s 1.638w 415 calls -HF: Form C : 3.633u 0.367s 0.198w 415 calls -Grad: V T Perturb : 2.250u 0.117s 0.122w 45 calls -Grad: S : 1.083u 0.017s 0.058w 45 calls -Grad: JK : 43.633u 4.317s 2.499w 45 calls -| JKGrad: Amn : 15.233u 1.750s 0.852w 45 calls -| | Libint2ERI::Libint2ERI : 1.083u 0.067s 0.056w 45 calls -| JKGrad: Awmn : 0.000u 0.000s 0.000w 45 calls -| JKGrad: AB : 7.633u 0.400s 0.401w 45 calls -| | Libint2ERI::Libint2ERI : 0.383u 0.017s 0.019w 540 calls -| JKGrad: UV : 0.150u 0.000s 0.009w 45 calls -| JKGrad: ABx : 2.600u 0.200s 0.138w 45 calls -| | Libint2ERI::Libint2ERI : 0.000u 0.000s 0.002w 45 calls -| JKGrad: Amnx : 12.333u 1.117s 0.770w 45 calls -| | Libint2ERI::Libint2ERI : 1.100u 0.017s 0.056w 45 calls -Grad: XC : 20.783u 0.433s 1.053w 45 calls -| Properties : 4.544p 24868 calls -| Functional : 3.396p 24868 calls -| V_xc gradient : 2.391p 24868 calls - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 12:32:33 2023 -Timers Off: Fri Oct 13 12:33:41 2023 - -Wall Time: 68.06 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 33.333u 1.733s 1.753w 53 calls -build grid : 16.633u 0.750s 0.871w 53 calls -post-process grid : 16.500u 0.967s 0.874w 53 calls -DFH: sparsity prep : 11.550u 0.750s 0.854w 53 calls -Libint2ERI::Libint2ERI : 24.450u 1.550s 1.520w 1417 calls -DFH: initialize() : 25.383u 1.733s 1.384w 53 calls -DFH: AO Construction : 2.250u 0.083s 0.119w 53 calls -DFH: AO-Met. Contraction : 0.867u 0.067s 0.048w 53 calls -HF: Form core H : 5.800u 0.367s 0.313w 53 calls -HF: Form S/X : 1.000u 0.083s 0.049w 53 calls -HF: Guess : 71.850u 4.733s 3.829w 53 calls -SAD Guess : 69.483u 4.700s 3.705w 53 calls -HF: Form G : 213.083u 2.067s 10.870w 469 calls -RV: Form V : 208.000u 1.600s 10.610w 469 calls -Properties : 32.037p 285500 calls -Functional : 44.065p 285500 calls -V_xc : 62.497p 260491 calls -JK: D : 0.217u 0.000s 0.012w 469 calls -JK: USO2AO : 0.167u 0.000s 0.005w 469 calls -JK: JK : 3.467u 0.350s 0.179w 469 calls -DFH: compute_JK() : 3.217u 0.333s 0.167w 469 calls -DFH: Grabbing AOs : 0.083u 0.017s 0.003w 469 calls -DFH: compute_J : 1.117u 0.117s 0.054w 469 calls -DFH: compute_K : 1.200u 0.117s 0.064w 469 calls -JK: AO2USO : 0.083u 0.000s 0.003w 469 calls -HF: Form F : 0.217u 0.000s 0.014w 469 calls -HF: Form D : 0.183u 0.017s 0.011w 469 calls -HF: DIIS : 37.417u 2.267s 1.981w 416 calls -HF: Form C : 8.550u 0.333s 0.446w 416 calls -Grad: V T Perturb : 4.033u 0.133s 0.208w 45 calls -Grad: S : 1.900u 0.133s 0.100w 45 calls -Grad: JK : 72.000u 4.350s 3.894w 45 calls -JKGrad: Amn : 25.383u 1.450s 1.343w 45 calls -JKGrad: Awmn : 0.000u 0.000s 0.000w 45 calls -JKGrad: AB : 8.100u 0.600s 0.428w 45 calls -JKGrad: UV : 0.150u 0.050s 0.010w 45 calls -JKGrad: ABx : 3.083u 0.117s 0.179w 45 calls -JKGrad: Amnx : 31.700u 1.750s 1.722w 45 calls -Grad: XC : 42.567u 0.600s 2.153w 45 calls -V_xc gradient : 6.353p 25009 calls - --------------------------------------------------------------------------------------- -V: Grid : 33.333u 1.733s 1.753w 53 calls -| build grid : 16.633u 0.750s 0.871w 53 calls -| post-process grid : 16.500u 0.967s 0.874w 53 calls -DFH: sparsity prep : 11.550u 0.750s 0.854w 53 calls -| Libint2ERI::Libint2ERI : 7.317u 0.567s 0.617w 53 calls -DFH: initialize() : 25.383u 1.733s 1.384w 53 calls -| Libint2ERI::Libint2ERI : 5.717u 0.283s 0.307w 689 calls -| DFH: AO Construction : 2.250u 0.083s 0.119w 53 calls -| DFH: AO-Met. Contraction : 0.867u 0.067s 0.048w 53 calls -HF: Form core H : 5.800u 0.367s 0.313w 53 calls -HF: Form S/X : 1.000u 0.083s 0.049w 53 calls -HF: Guess : 71.850u 4.733s 3.829w 53 calls -| SAD Guess : 69.483u 4.700s 3.705w 53 calls -HF: Form G : 213.083u 2.067s 10.870w 469 calls -| RV: Form V : 208.000u 1.600s 10.610w 469 calls -| | Properties : 20.739p 260491 calls -| | Functional : 40.681p 260491 calls -| | V_xc : 62.497p 260491 calls -| JK: D : 0.217u 0.000s 0.012w 469 calls -| JK: USO2AO : 0.167u 0.000s 0.005w 469 calls -| JK: JK : 3.467u 0.350s 0.179w 469 calls -| | DFH: compute_JK() : 3.217u 0.333s 0.167w 469 calls -| | | DFH: Grabbing AOs : 0.083u 0.017s 0.003w 469 calls -| | | DFH: compute_J : 1.117u 0.117s 0.054w 469 calls -| | | DFH: compute_K : 1.200u 0.117s 0.064w 469 calls -| JK: AO2USO : 0.083u 0.000s 0.003w 469 calls -HF: Form F : 0.217u 0.000s 0.014w 469 calls -HF: Form D : 0.183u 0.017s 0.011w 469 calls -HF: DIIS : 37.417u 2.267s 1.981w 416 calls -HF: Form C : 8.550u 0.333s 0.446w 416 calls -Grad: V T Perturb : 4.033u 0.133s 0.208w 45 calls -Grad: S : 1.900u 0.133s 0.100w 45 calls -Grad: JK : 72.000u 4.350s 3.894w 45 calls -| JKGrad: Amn : 25.383u 1.450s 1.343w 45 calls -| | Libint2ERI::Libint2ERI : 5.233u 0.300s 0.277w 45 calls -| JKGrad: Awmn : 0.000u 0.000s 0.000w 45 calls -| JKGrad: AB : 8.100u 0.600s 0.428w 45 calls -| | Libint2ERI::Libint2ERI : 0.467u 0.050s 0.021w 540 calls -| JKGrad: UV : 0.150u 0.050s 0.010w 45 calls -| JKGrad: ABx : 3.083u 0.117s 0.179w 45 calls -| | Libint2ERI::Libint2ERI : 0.067u 0.000s 0.002w 45 calls -| JKGrad: Amnx : 31.700u 1.750s 1.722w 45 calls -| | Libint2ERI::Libint2ERI : 5.650u 0.350s 0.296w 45 calls -Grad: XC : 42.567u 0.600s 2.153w 45 calls -| Properties : 11.298p 25009 calls -| Functional : 3.383p 25009 calls -| V_xc gradient : 6.353p 25009 calls - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 12:33:53 2023 -Timers Off: Fri Oct 13 12:33:55 2023 - -Wall Time: 2.30 seconds - - Time (seconds) -Module User System Wall Calls - --------------------------------------------------------------------------------------- - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 12:33:49 2023 -Timers Off: Fri Oct 13 12:35:32 2023 - -Wall Time: 102.82 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 30.067u 1.717s 1.587w 53 calls -build grid : 13.483u 0.667s 0.709w 53 calls -post-process grid : 16.400u 1.033s 0.869w 53 calls -DFH: sparsity prep : 12.333u 0.783s 0.887w 53 calls -Libint2ERI::Libint2ERI : 25.117u 1.500s 1.560w 1417 calls -DFH: initialize() : 49.067u 3.450s 2.642w 53 calls -Libint2ErfERI::Libint2ErfERI : 84.917u 4.917s 4.489w 638 calls -DFH: AO Construction : 2.317u 0.033s 0.122w 53 calls -DFH: AO-Met. Contraction : 1.583u 0.017s 0.080w 106 calls -DFH: wAO Construction : 5.950u 0.183s 0.307w 53 calls -DFH: wAO Copy : 0.933u 0.050s 0.046w 53 calls -HF: Form core H : 5.967u 0.317s 0.313w 53 calls -HF: Form S/X : 0.983u 0.017s 0.054w 53 calls -HF: Guess : 72.150u 4.350s 3.824w 53 calls -SAD Guess : 69.750u 4.150s 3.700w 53 calls -HF: Form G : 234.517u 2.150s 11.847w 515 calls -RV: Form V : 224.150u 1.600s 11.302w 515 calls -Properties : 34.293p 311419 calls -Functional : 42.401p 311419 calls -V_xc : 69.624p 286389 calls -JK: D : 0.183u 0.050s 0.014w 515 calls -JK: USO2AO : 0.100u 0.000s 0.005w 515 calls -JK: JK : 8.533u 0.400s 0.456w 515 calls -DFH: compute_JK() : 3.433u 0.250s 0.193w 515 calls -DFH: Grabbing AOs : 0.100u 0.000s 0.004w 515 calls -DFH: compute_J : 0.933u 0.117s 0.065w 515 calls -DFH: compute_K : 1.433u 0.067s 0.072w 515 calls -DFH: compute_wK() : 4.600u 0.133s 0.238w 515 calls -JK: AO2USO : 0.050u 0.017s 0.004w 515 calls -HF: Form F : 0.267u 0.017s 0.017w 515 calls -HF: Form D : 0.117u 0.017s 0.012w 515 calls -HF: DIIS : 40.450u 2.750s 2.153w 462 calls -HF: Form C : 9.800u 0.550s 0.508w 462 calls -Grad: V T Perturb : 4.017u 0.217s 0.215w 45 calls -Grad: S : 1.983u 0.117s 0.103w 45 calls -Grad: JK : 223.067u 16.817s 12.148w 45 calls -JKGrad: Amn : 26.983u 1.633s 1.428w 45 calls -JKGrad: Awmn : 81.433u 4.450s 4.295w 45 calls -JKGrad: AB : 8.933u 0.533s 0.473w 45 calls -JKGrad: UV : 0.283u 0.033s 0.021w 45 calls -JKGrad: ABx : 3.783u 0.183s 0.233w 45 calls -JKGrad: Amnx : 93.000u 8.800s 5.202w 45 calls -Grad: XC : 42.550u 0.683s 2.161w 45 calls -V_xc gradient : 6.340p 25030 calls - --------------------------------------------------------------------------------------- -V: Grid : 30.067u 1.717s 1.587w 53 calls -| build grid : 13.483u 0.667s 0.709w 53 calls -| post-process grid : 16.400u 1.033s 0.869w 53 calls -DFH: sparsity prep : 12.333u 0.783s 0.887w 53 calls -| Libint2ERI::Libint2ERI : 7.817u 0.483s 0.645w 53 calls -DFH: initialize() : 49.067u 3.450s 2.642w 53 calls -| Libint2ERI::Libint2ERI : 5.833u 0.333s 0.310w 689 calls -| Libint2ErfERI::Libint2ErfERI : 6.433u 0.467s 0.339w 53 calls -| DFH: AO Construction : 2.317u 0.033s 0.122w 53 calls -| DFH: AO-Met. Contraction : 1.583u 0.017s 0.080w 106 calls -| DFH: wAO Construction : 5.950u 0.183s 0.307w 53 calls -| DFH: wAO Copy : 0.933u 0.050s 0.046w 53 calls -HF: Form core H : 5.967u 0.317s 0.313w 53 calls -HF: Form S/X : 0.983u 0.017s 0.054w 53 calls -HF: Guess : 72.150u 4.350s 3.824w 53 calls -| SAD Guess : 69.750u 4.150s 3.700w 53 calls -HF: Form G : 234.517u 2.150s 11.847w 515 calls -| RV: Form V : 224.150u 1.600s 11.302w 515 calls -| | Properties : 22.953p 286389 calls -| | Functional : 39.333p 286389 calls -| | V_xc : 69.624p 286389 calls -| JK: D : 0.183u 0.050s 0.014w 515 calls -| JK: USO2AO : 0.100u 0.000s 0.005w 515 calls -| JK: JK : 8.533u 0.400s 0.456w 515 calls -| | DFH: compute_JK() : 3.433u 0.250s 0.193w 515 calls -| | | DFH: Grabbing AOs : 0.100u 0.000s 0.004w 515 calls -| | | DFH: compute_J : 0.933u 0.117s 0.065w 515 calls -| | | DFH: compute_K : 1.433u 0.067s 0.072w 515 calls -| | DFH: compute_wK() : 4.600u 0.133s 0.238w 515 calls -| JK: AO2USO : 0.050u 0.017s 0.004w 515 calls -HF: Form F : 0.267u 0.017s 0.017w 515 calls -HF: Form D : 0.117u 0.017s 0.012w 515 calls -HF: DIIS : 40.450u 2.750s 2.153w 462 calls -HF: Form C : 9.800u 0.550s 0.508w 462 calls -Grad: V T Perturb : 4.017u 0.217s 0.215w 45 calls -Grad: S : 1.983u 0.117s 0.103w 45 calls -Grad: JK : 223.067u 16.817s 12.148w 45 calls -| JKGrad: Amn : 26.983u 1.633s 1.428w 45 calls -| | Libint2ERI::Libint2ERI : 5.417u 0.350s 0.283w 45 calls -| JKGrad: Awmn : 81.433u 4.450s 4.295w 45 calls -| | Libint2ErfERI::Libint2ErfERI : 72.217u 4.133s 3.817w 540 calls -| JKGrad: AB : 8.933u 0.533s 0.473w 45 calls -| | Libint2ERI::Libint2ERI : 0.300u 0.017s 0.021w 540 calls -| JKGrad: UV : 0.283u 0.033s 0.021w 45 calls -| JKGrad: ABx : 3.783u 0.183s 0.233w 45 calls -| | Libint2ERI::Libint2ERI : 0.033u 0.000s 0.002w 45 calls -| JKGrad: Amnx : 93.000u 8.800s 5.202w 45 calls -| | Libint2ERI::Libint2ERI : 5.717u 0.317s 0.299w 45 calls -| | Libint2ErfERI::Libint2ErfERI : 6.267u 0.317s 0.333w 45 calls -Grad: XC : 42.550u 0.683s 2.161w 45 calls -| Properties : 11.340p 25030 calls -| Functional : 3.067p 25030 calls -| V_xc gradient : 6.340p 25030 calls - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 12:35:52 2023 -Timers Off: Fri Oct 13 12:35:54 2023 - -Wall Time: 1.47 seconds - - Time (seconds) -Module User System Wall Calls - --------------------------------------------------------------------------------------- - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 12:35:45 2023 -Timers Off: Fri Oct 13 12:47:16 2023 - -Wall Time: 691.35 seconds - - Time (seconds) -Module User System Wall Calls -Total PK formation time : 651.833u 66.883s 36.343w 331 calls -Libint2ERI::Libint2ERI : 574.350u 61.683s 32.203w 4634 calls -HF: Form core H : 36.500u 2.700s 1.985w 331 calls -HF: Form S/X : 1.667u 0.183s 0.093w 331 calls -HF: Guess : 466.217u 39.167s 25.278w 331 calls -SAD Guess : 451.817u 38.333s 24.510w 331 calls -HF: Form G : 19.633u 2.117s 1.074w 4285 calls -JK: D : 1.333u 0.100s 0.077w 4285 calls -JK: USO2AO : 0.850u 0.050s 0.037w 4285 calls -JK: JK : 12.500u 1.317s 0.700w 4285 calls -PK computes JK : 11.300u 1.200s 0.633w 4285 calls -JK: AO2USO : 0.717u 0.050s 0.030w 4285 calls -HF: Form F : 1.483u 0.283s 0.080w 4285 calls -HF: Form D : 0.917u 0.083s 0.052w 4285 calls -HF: DIIS : 303.750u 18.250s 16.082w 3954 calls -HF: Form C : 36.533u 3.167s 1.993w 3954 calls -ccenergy : 3838.350u 471.133s 217.773w 331 calls -F build : 80.367u 7.733s 4.397w 3947 calls -Wmbej build : 176.617u 18.450s 9.808w 3947 calls -C->Wmbej : 9.033u 0.683s 0.485w 3947 calls -F->Wmbej : 99.433u 10.883s 5.587w 3947 calls -E->Wmbej : 25.600u 3.533s 1.418w 3947 calls -X->Wmbej : 33.583u 2.383s 1.859w 3947 calls -Z : 10.950u 0.900s 0.584w 3947 calls -T2 Build : 409.017u 41.350s 22.519w 3947 calls -BT2 : 178.800u 19.900s 9.891w 3947 calls -ABCD:new : 177.833u 19.783s 9.831w 3947 calls -ABCD:S : 10.233u 0.817s 0.561w 3947 calls -ABCD:A : 9.767u 1.117s 0.545w 3947 calls -ABCD:axpy : 136.867u 16.133s 7.607w 3947 calls -FT2 : 17.217u 1.750s 0.975w 3947 calls -WmbejT2 : 57.033u 4.633s 3.073w 3947 calls -CT2 : 85.350u 8.283s 4.708w 3947 calls -cctriples : 277.133u 36.067s 15.817w 331 calls -ET_RHF : 25.033u 2.483s 1.381w 331 calls - --------------------------------------------------------------------------------------- -Total PK formation time : 651.833u 66.883s 36.343w 331 calls -| Libint2ERI::Libint2ERI : 545.583u 60.050s 30.684w 4303 calls -HF: Form core H : 36.500u 2.700s 1.985w 331 calls -HF: Form S/X : 1.667u 0.183s 0.093w 331 calls -HF: Guess : 466.217u 39.167s 25.278w 331 calls -| SAD Guess : 451.817u 38.333s 24.510w 331 calls -HF: Form G : 19.633u 2.117s 1.074w 4285 calls -| JK: D : 1.333u 0.100s 0.077w 4285 calls -| JK: USO2AO : 0.850u 0.050s 0.037w 4285 calls -| JK: JK : 12.500u 1.317s 0.700w 4285 calls -| | PK computes JK : 11.300u 1.200s 0.633w 4285 calls -| JK: AO2USO : 0.717u 0.050s 0.030w 4285 calls -HF: Form F : 1.483u 0.283s 0.080w 4285 calls -HF: Form D : 0.917u 0.083s 0.052w 4285 calls -HF: DIIS : 303.750u 18.250s 16.082w 3954 calls -HF: Form C : 36.533u 3.167s 1.993w 3954 calls -Libint2ERI::Libint2ERI : 28.767u 1.633s 1.519w 331 calls -ccenergy : 3838.350u 471.133s 217.773w 331 calls -| F build : 80.367u 7.733s 4.397w 3947 calls -| Wmbej build : 176.617u 18.450s 9.808w 3947 calls -| | C->Wmbej : 9.033u 0.683s 0.485w 3947 calls -| | F->Wmbej : 99.433u 10.883s 5.587w 3947 calls -| | E->Wmbej : 25.600u 3.533s 1.418w 3947 calls -| | X->Wmbej : 33.583u 2.383s 1.859w 3947 calls -| Z : 10.950u 0.900s 0.584w 3947 calls -| T2 Build : 409.017u 41.350s 22.519w 3947 calls -| | BT2 : 178.800u 19.900s 9.891w 3947 calls -| | | ABCD:new : 177.833u 19.783s 9.831w 3947 calls -| | | | ABCD:S : 10.233u 0.817s 0.561w 3947 calls -| | | | ABCD:A : 9.767u 1.117s 0.545w 3947 calls -| | | | ABCD:axpy : 136.867u 16.133s 7.607w 3947 calls -| | FT2 : 17.217u 1.750s 0.975w 3947 calls -| | WmbejT2 : 57.033u 4.633s 3.073w 3947 calls -| | CT2 : 85.350u 8.283s 4.708w 3947 calls -cctriples : 277.133u 36.067s 15.817w 331 calls -| ET_RHF : 25.033u 2.483s 1.381w 331 calls - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 12:47:28 2023 -Timers Off: Fri Oct 13 12:54:31 2023 - -Wall Time: 422.05 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 82.400u 4.450s 4.331w 129 calls -build grid : 40.117u 2.050s 2.097w 129 calls -post-process grid : 41.883u 2.367s 2.214w 129 calls -DFH: sparsity prep : 29.200u 1.783s 1.807w 129 calls -Libint2ERI::Libint2ERI : 63.300u 3.433s 3.593w 3621 calls -DFH: initialize() : 62.850u 5.067s 3.434w 129 calls -DFH: AO Construction : 5.467u 0.167s 0.282w 129 calls -DFH: AO-Met. Contraction : 2.083u 0.150s 0.114w 129 calls -HF: Form core H : 14.200u 0.967s 0.764w 129 calls -HF: Form S/X : 2.333u 0.050s 0.121w 129 calls -HF: Guess : 176.867u 12.550s 9.465w 129 calls -SAD Guess : 171.117u 12.267s 9.166w 129 calls -HF: Form G : 780.283u 5.800s 39.574w 1273 calls -RV: Form V : 767.250u 4.767s 38.863w 1273 calls -Properties : 166.520p 771485 calls -Functional : 148.485p 771485 calls -V_xc : 188.392p 704517 calls -JK: D : 0.750u 0.033s 0.035w 1273 calls -JK: USO2AO : 0.233u 0.000s 0.013w 1273 calls -JK: JK : 8.433u 0.800s 0.482w 1273 calls -DFH: compute_JK() : 7.750u 0.717s 0.448w 1273 calls -DFH: Grabbing AOs : 0.167u 0.000s 0.009w 1273 calls -DFH: compute_J : 2.383u 0.283s 0.145w 1273 calls -DFH: compute_K : 3.233u 0.217s 0.172w 1273 calls -JK: AO2USO : 0.183u 0.000s 0.009w 1273 calls -HF: Form F : 0.867u 0.017s 0.040w 1273 calls -HF: Form D : 0.450u 0.100s 0.030w 1273 calls -HF: DIIS : 102.233u 6.583s 5.432w 1144 calls -HF: Form C : 23.900u 1.050s 1.252w 1144 calls -Grad: V T Perturb : 10.900u 0.483s 0.570w 121 calls -Grad: S : 5.250u 0.283s 0.272w 121 calls -Grad: JK : 196.800u 11.567s 10.516w 121 calls -JKGrad: Amn : 68.800u 3.867s 3.636w 121 calls -JKGrad: Awmn : 0.000u 0.000s 0.001w 121 calls -JKGrad: AB : 22.000u 1.417s 1.167w 121 calls -JKGrad: UV : 0.367u 0.050s 0.028w 121 calls -JKGrad: ABx : 8.400u 0.433s 0.478w 121 calls -JKGrad: Amnx : 87.350u 4.283s 4.637w 121 calls -Grad: XC : 162.267u 2.183s 8.219w 121 calls -V_xc gradient : 32.270p 66968 calls - --------------------------------------------------------------------------------------- -V: Grid : 82.400u 4.450s 4.331w 129 calls -| build grid : 40.117u 2.050s 2.097w 129 calls -| post-process grid : 41.883u 2.367s 2.214w 129 calls -DFH: sparsity prep : 29.200u 1.783s 1.807w 129 calls -| Libint2ERI::Libint2ERI : 18.300u 1.083s 1.222w 129 calls -DFH: initialize() : 62.850u 5.067s 3.434w 129 calls -| Libint2ERI::Libint2ERI : 13.967u 0.717s 0.741w 1677 calls -| DFH: AO Construction : 5.467u 0.167s 0.282w 129 calls -| DFH: AO-Met. Contraction : 2.083u 0.150s 0.114w 129 calls -HF: Form core H : 14.200u 0.967s 0.764w 129 calls -HF: Form S/X : 2.333u 0.050s 0.121w 129 calls -HF: Guess : 176.867u 12.550s 9.465w 129 calls -| SAD Guess : 171.117u 12.267s 9.166w 129 calls -HF: Form G : 780.283u 5.800s 39.574w 1273 calls -| RV: Form V : 767.250u 4.767s 38.863w 1273 calls -| | Properties : 128.975p 704517 calls -| | Functional : 137.107p 704517 calls -| | V_xc : 188.392p 704517 calls -| JK: D : 0.750u 0.033s 0.035w 1273 calls -| JK: USO2AO : 0.233u 0.000s 0.013w 1273 calls -| JK: JK : 8.433u 0.800s 0.482w 1273 calls -| | DFH: compute_JK() : 7.750u 0.717s 0.448w 1273 calls -| | | DFH: Grabbing AOs : 0.167u 0.000s 0.009w 1273 calls -| | | DFH: compute_J : 2.383u 0.283s 0.145w 1273 calls -| | | DFH: compute_K : 3.233u 0.217s 0.172w 1273 calls -| JK: AO2USO : 0.183u 0.000s 0.009w 1273 calls -HF: Form F : 0.867u 0.017s 0.040w 1273 calls -HF: Form D : 0.450u 0.100s 0.030w 1273 calls -HF: DIIS : 102.233u 6.583s 5.432w 1144 calls -HF: Form C : 23.900u 1.050s 1.252w 1144 calls -Grad: V T Perturb : 10.900u 0.483s 0.570w 121 calls -Grad: S : 5.250u 0.283s 0.272w 121 calls -Grad: JK : 196.800u 11.567s 10.516w 121 calls -| JKGrad: Amn : 68.800u 3.867s 3.636w 121 calls -| | Libint2ERI::Libint2ERI : 14.333u 0.817s 0.755w 121 calls -| JKGrad: Awmn : 0.000u 0.000s 0.001w 121 calls -| JKGrad: AB : 22.000u 1.417s 1.167w 121 calls -| | Libint2ERI::Libint2ERI : 1.000u 0.100s 0.056w 1452 calls -| JKGrad: UV : 0.367u 0.050s 0.028w 121 calls -| JKGrad: ABx : 8.400u 0.433s 0.478w 121 calls -| | Libint2ERI::Libint2ERI : 0.133u 0.000s 0.006w 121 calls -| JKGrad: Amnx : 87.350u 4.283s 4.637w 121 calls -| | Libint2ERI::Libint2ERI : 15.567u 0.717s 0.813w 121 calls -Grad: XC : 162.267u 2.183s 8.219w 121 calls -| Properties : 37.545p 66968 calls -| Functional : 11.378p 66968 calls -| V_xc gradient : 32.270p 66968 calls - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 12:54:38 2023 -Timers Off: Fri Oct 13 12:58:36 2023 - -Wall Time: 237.09 seconds - - Time (seconds) -Module User System Wall Calls -V: Grid : 33.450u 1.700s 1.756w 53 calls -build grid : 16.367u 0.733s 0.859w 53 calls -post-process grid : 16.883u 0.967s 0.889w 53 calls -DFH: sparsity prep : 11.667u 0.667s 0.917w 53 calls -Libint2ERI::Libint2ERI : 24.683u 1.467s 1.590w 1417 calls -DFH: initialize() : 25.717u 2.100s 1.419w 53 calls -DFH: AO Construction : 2.367u 0.067s 0.119w 53 calls -DFH: AO-Met. Contraction : 0.850u 0.117s 0.051w 53 calls -HF: Form core H : 5.700u 0.383s 0.309w 53 calls -HF: Form S/X : 0.900u 0.083s 0.051w 53 calls -HF: Guess : 72.233u 5.183s 3.878w 53 calls -SAD Guess : 70.050u 5.117s 3.754w 53 calls -HF: Form G : 317.033u 2.400s 16.239w 513 calls -RV: Form V : 311.750u 1.883s 15.946w 513 calls -Properties : 65.719p 309737 calls -Functional : 61.751p 309737 calls -V_xc : 77.245p 284749 calls -JK: D : 0.250u 0.017s 0.013w 513 calls -JK: USO2AO : 0.117u 0.017s 0.005w 513 calls -JK: JK : 3.617u 0.383s 0.203w 513 calls -DFH: compute_JK() : 3.300u 0.383s 0.189w 513 calls -DFH: Grabbing AOs : 0.017u 0.033s 0.004w 513 calls -DFH: compute_J : 1.050u 0.150s 0.064w 513 calls -DFH: compute_K : 1.317u 0.083s 0.070w 513 calls -JK: AO2USO : 0.017u 0.000s 0.004w 513 calls -HF: Form F : 0.233u 0.050s 0.015w 513 calls -HF: Form D : 0.233u 0.017s 0.012w 513 calls -HF: DIIS : 40.567u 2.333s 2.146w 460 calls -HF: Form C : 9.683u 0.500s 0.502w 460 calls -Grad: V T Perturb : 3.917u 0.283s 0.205w 45 calls -Grad: S : 1.733u 0.083s 0.098w 45 calls -Grad: JK : 73.017u 4.400s 3.946w 45 calls -JKGrad: Amn : 25.983u 1.583s 1.377w 45 calls -JKGrad: Awmn : 0.000u 0.000s 0.000w 45 calls -JKGrad: AB : 7.967u 0.467s 0.425w 45 calls -JKGrad: UV : 0.183u 0.033s 0.010w 45 calls -JKGrad: ABx : 3.117u 0.183s 0.182w 45 calls -JKGrad: Amnx : 32.133u 1.600s 1.745w 45 calls -Grad: XC : 61.000u 0.750s 3.091w 45 calls -V_xc gradient : 12.033p 24988 calls - --------------------------------------------------------------------------------------- -V: Grid : 33.450u 1.700s 1.756w 53 calls -| build grid : 16.367u 0.733s 0.859w 53 calls -| post-process grid : 16.883u 0.967s 0.889w 53 calls -DFH: sparsity prep : 11.667u 0.667s 0.917w 53 calls -| Libint2ERI::Libint2ERI : 7.400u 0.417s 0.677w 53 calls -DFH: initialize() : 25.717u 2.100s 1.419w 53 calls -| Libint2ERI::Libint2ERI : 5.800u 0.283s 0.305w 689 calls -| DFH: AO Construction : 2.367u 0.067s 0.119w 53 calls -| DFH: AO-Met. Contraction : 0.850u 0.117s 0.051w 53 calls -HF: Form core H : 5.700u 0.383s 0.309w 53 calls -HF: Form S/X : 0.900u 0.083s 0.051w 53 calls -HF: Guess : 72.233u 5.183s 3.878w 53 calls -| SAD Guess : 70.050u 5.117s 3.754w 53 calls -HF: Form G : 317.033u 2.400s 16.239w 513 calls -| RV: Form V : 311.750u 1.883s 15.946w 513 calls -| | Properties : 51.744p 284749 calls -| | Functional : 57.442p 284749 calls -| | V_xc : 77.245p 284749 calls -| JK: D : 0.250u 0.017s 0.013w 513 calls -| JK: USO2AO : 0.117u 0.017s 0.005w 513 calls -| JK: JK : 3.617u 0.383s 0.203w 513 calls -| | DFH: compute_JK() : 3.300u 0.383s 0.189w 513 calls -| | | DFH: Grabbing AOs : 0.017u 0.033s 0.004w 513 calls -| | | DFH: compute_J : 1.050u 0.150s 0.064w 513 calls -| | | DFH: compute_K : 1.317u 0.083s 0.070w 513 calls -| JK: AO2USO : 0.017u 0.000s 0.004w 513 calls -HF: Form F : 0.233u 0.050s 0.015w 513 calls -HF: Form D : 0.233u 0.017s 0.012w 513 calls -HF: DIIS : 40.567u 2.333s 2.146w 460 calls -HF: Form C : 9.683u 0.500s 0.502w 460 calls -Grad: V T Perturb : 3.917u 0.283s 0.205w 45 calls -Grad: S : 1.733u 0.083s 0.098w 45 calls -Grad: JK : 73.017u 4.400s 3.946w 45 calls -| JKGrad: Amn : 25.983u 1.583s 1.377w 45 calls -| | Libint2ERI::Libint2ERI : 5.500u 0.283s 0.288w 45 calls -| JKGrad: Awmn : 0.000u 0.000s 0.000w 45 calls -| JKGrad: AB : 7.967u 0.467s 0.425w 45 calls -| | Libint2ERI::Libint2ERI : 0.417u 0.067s 0.021w 540 calls -| JKGrad: UV : 0.183u 0.033s 0.010w 45 calls -| JKGrad: ABx : 3.117u 0.183s 0.182w 45 calls -| | Libint2ERI::Libint2ERI : 0.017u 0.017s 0.002w 45 calls -| JKGrad: Amnx : 32.133u 1.600s 1.745w 45 calls -| | Libint2ERI::Libint2ERI : 5.550u 0.400s 0.298w 45 calls -Grad: XC : 61.000u 0.750s 3.091w 45 calls -| Properties : 13.975p 24988 calls -| Functional : 4.309p 24988 calls -| V_xc gradient : 12.033p 24988 calls - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 12:58:49 2023 -Timers Off: Fri Oct 13 13:01:02 2023 - -Wall Time: 132.91 seconds - - Time (seconds) -Module User System Wall Calls - --------------------------------------------------------------------------------------- - -************************************************************************************** - -Host: beboplogin2 - -Timers On : Fri Oct 13 13:11:32 2023 -Timers Off: Fri Oct 13 13:11:37 2023 - -Wall Time: 5.34 seconds - - Time (seconds) -Module User System Wall Calls - --------------------------------------------------------------------------------------- - -************************************************************************************** diff --git a/notebooks/3_exact_answer_sensitivity/vib/cache.0x+.json b/notebooks/3_exact_answer_sensitivity/vib/cache.0x+.json deleted file mode 100755 index 5f177d4..0000000 --- a/notebooks/3_exact_answer_sensitivity/vib/cache.0x+.json +++ /dev/null @@ -1 +0,0 @@ -{"forces": {"__ndarray__": [[3, 3], "float64", [-3.8284933523328335, -0.47692389472290747, 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